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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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_3UTR-ee7112c5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATG5_3UTR-ee7112c5/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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2508.655668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.655668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.024557 (E_RNA) where: Base-Base interactions energy: -1686.870 where: short stacking energy: -686.952 Base-Backbone interact. energy: -2.231 local terms energy: -848.923482 where: bonds (distance) C4'-P energy: -185.272 bonds (distance) P-C4' energy: -174.975 flat angles C4'-P-C4' energy: -184.693 flat angles P-C4'-P energy: -108.635 tors. eta vs tors. theta energy: -195.348 Dist. restrs. and SS energy: 29.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2537.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.631761 (E_RNA) where: Base-Base interactions energy: -1690.843 where: short stacking energy: -689.706 Base-Backbone interact. energy: -1.843 local terms energy: -864.945780 where: bonds (distance) C4'-P energy: -171.743 bonds (distance) P-C4' energy: -193.929 flat angles C4'-P-C4' energy: -189.436 flat angles P-C4'-P energy: -106.227 tors. eta vs tors. theta energy: -203.609 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: 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2485.837228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.837228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.082149 (E_RNA) where: Base-Base interactions energy: -1656.286 where: short stacking energy: -699.324 Base-Backbone interact. energy: -2.894 local terms energy: -852.902728 where: bonds (distance) C4'-P energy: -158.944 bonds (distance) P-C4' energy: -184.775 flat angles C4'-P-C4' energy: -190.244 flat angles P-C4'-P energy: -120.869 tors. eta vs tors. theta energy: -198.070 Dist. restrs. and SS energy: 26.245 (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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2552.907271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.267960 (E_RNA) where: Base-Base interactions energy: -1715.599 where: short stacking energy: -752.609 Base-Backbone interact. energy: -3.790 local terms energy: -852.878966 where: bonds (distance) C4'-P energy: -159.512 bonds (distance) P-C4' energy: -169.673 flat angles C4'-P-C4' energy: -190.366 flat angles P-C4'-P energy: -117.700 tors. eta vs tors. theta energy: -215.628 Dist. restrs. and SS energy: 19.361 (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: 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: -2693.381245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.381245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.023379 (E_RNA) where: Base-Base interactions energy: -1802.919 where: short stacking energy: -776.549 Base-Backbone interact. energy: 4.272 local terms energy: -903.377313 where: bonds (distance) C4'-P energy: -173.923 bonds (distance) P-C4' energy: -171.793 flat angles C4'-P-C4' energy: -195.264 flat angles P-C4'-P energy: -133.886 tors. eta vs tors. theta energy: -228.511 Dist. restrs. and SS energy: 8.642 (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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2438.119611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.700460 (E_RNA) where: Base-Base interactions energy: -1612.111 where: short stacking energy: -636.881 Base-Backbone interact. energy: -4.719 local terms energy: -848.871080 where: bonds (distance) C4'-P energy: -156.275 bonds (distance) P-C4' energy: -188.627 flat angles C4'-P-C4' energy: -196.754 flat angles P-C4'-P energy: -118.605 tors. eta vs tors. theta energy: -188.610 Dist. restrs. and SS energy: 27.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -2798.335976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.238556 (E_RNA) where: Base-Base interactions energy: -1895.632 where: short stacking energy: -806.018 Base-Backbone interact. energy: -2.818 local terms energy: -912.788603 where: bonds (distance) C4'-P energy: -175.316 bonds (distance) P-C4' energy: -179.296 flat angles C4'-P-C4' energy: -193.448 flat angles P-C4'-P energy: -119.870 tors. eta vs tors. theta energy: -244.859 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: -2478.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.936045 (E_RNA) where: Base-Base interactions energy: -1661.540 where: short stacking energy: -679.090 Base-Backbone interact. energy: 1.175 local terms energy: -841.571574 where: bonds (distance) C4'-P energy: -163.015 bonds (distance) P-C4' energy: -185.984 flat angles C4'-P-C4' energy: -172.712 flat angles P-C4'-P energy: -111.734 tors. eta vs tors. theta energy: -208.127 Dist. restrs. and SS energy: 23.239 (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: 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: -2838.797912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.797912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.781703 (E_RNA) where: Base-Base interactions energy: -1912.661 where: short stacking energy: -807.396 Base-Backbone interact. energy: -4.440 local terms energy: -945.680632 where: bonds (distance) C4'-P energy: -168.121 bonds (distance) P-C4' energy: -198.093 flat angles C4'-P-C4' energy: -197.759 flat angles P-C4'-P energy: -142.895 tors. eta vs tors. theta energy: -238.812 Dist. restrs. and SS energy: 23.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: -2540.315396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.315396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.531502 (E_RNA) where: Base-Base interactions energy: -1700.721 where: short stacking energy: -664.755 Base-Backbone interact. energy: -1.194 local terms energy: -863.616771 where: bonds (distance) C4'-P energy: -174.083 bonds (distance) P-C4' energy: -182.613 flat angles C4'-P-C4' energy: -179.560 flat angles P-C4'-P energy: -116.993 tors. eta vs tors. theta energy: -210.368 Dist. restrs. and SS energy: 25.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -2859.095541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.095541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.137913 (E_RNA) where: Base-Base interactions energy: -1940.191 where: short stacking energy: -817.921 Base-Backbone interact. energy: -2.040 local terms energy: -933.907236 where: bonds (distance) C4'-P energy: -202.144 bonds (distance) P-C4' energy: -176.901 flat angles C4'-P-C4' energy: -187.406 flat angles P-C4'-P energy: -133.529 tors. eta vs tors. theta energy: -233.928 Dist. restrs. and SS energy: 17.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: -2597.597618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.597618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.564996 (E_RNA) where: Base-Base interactions energy: -1745.735 where: short stacking energy: -687.733 Base-Backbone interact. energy: 0.400 local terms energy: -879.229818 where: bonds (distance) C4'-P energy: -171.526 bonds (distance) P-C4' energy: -189.233 flat angles C4'-P-C4' energy: -180.494 flat angles P-C4'-P energy: -130.592 tors. eta vs tors. theta energy: -207.384 Dist. restrs. and SS energy: 26.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -2888.919854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.919854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.328659 (E_RNA) where: Base-Base interactions energy: -1950.837 where: short stacking energy: -798.040 Base-Backbone interact. energy: 0.959 local terms energy: -957.449953 where: bonds (distance) C4'-P energy: -208.013 bonds (distance) P-C4' energy: -200.469 flat angles C4'-P-C4' energy: -196.239 flat angles P-C4'-P energy: -120.783 tors. eta vs tors. theta energy: -231.946 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 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: -2516.782573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.782573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.431806 (E_RNA) where: Base-Base interactions energy: -1670.543 where: short stacking energy: -688.568 Base-Backbone interact. energy: -0.730 local terms energy: -865.158966 where: bonds (distance) C4'-P energy: -177.195 bonds (distance) P-C4' energy: -183.570 flat angles C4'-P-C4' energy: -185.335 flat angles P-C4'-P energy: -108.388 tors. eta vs tors. theta energy: -210.670 Dist. restrs. and SS energy: 19.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 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: -2918.256772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.256772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.275966 (E_RNA) where: Base-Base interactions energy: -1983.323 where: short stacking energy: -837.441 Base-Backbone interact. energy: -2.520 local terms energy: -948.433075 where: bonds (distance) C4'-P energy: -185.550 bonds (distance) P-C4' energy: -200.203 flat angles C4'-P-C4' energy: -191.991 flat angles P-C4'-P energy: -129.227 tors. eta vs tors. theta energy: -241.462 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -2429.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.696550 (E_RNA) where: Base-Base interactions energy: -1643.528 where: short stacking energy: -685.036 Base-Backbone interact. energy: -1.846 local terms energy: -811.322241 where: bonds (distance) C4'-P energy: -158.900 bonds (distance) P-C4' energy: -166.074 flat angles C4'-P-C4' energy: -181.166 flat angles P-C4'-P energy: -115.346 tors. eta vs tors. theta energy: -189.835 Dist. restrs. and SS energy: 27.331 (S_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: -2895.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.108674 (E_RNA) where: Base-Base interactions energy: -1979.339 where: short stacking energy: -791.807 Base-Backbone interact. energy: -2.383 local terms energy: -926.386704 where: bonds (distance) C4'-P energy: -184.893 bonds (distance) P-C4' energy: -182.684 flat angles C4'-P-C4' energy: -194.488 flat angles P-C4'-P energy: -124.575 tors. eta vs tors. theta energy: -239.746 Dist. restrs. and SS energy: 12.895 (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: 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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2507.837053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.837053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.548020 (E_RNA) where: Base-Base interactions energy: -1675.453 where: short stacking energy: -698.931 Base-Backbone interact. energy: -1.668 local terms energy: -847.426442 where: bonds (distance) C4'-P energy: -160.856 bonds (distance) P-C4' energy: -181.359 flat angles C4'-P-C4' energy: -184.163 flat angles P-C4'-P energy: -122.786 tors. eta vs tors. theta energy: -198.263 Dist. restrs. and SS energy: 16.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2331.361329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.361329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.613055 (E_RNA) where: Base-Base interactions energy: -1571.582 where: short stacking energy: -647.471 Base-Backbone interact. energy: -5.336 local terms energy: -772.695680 where: bonds (distance) C4'-P energy: -151.493 bonds (distance) P-C4' energy: -161.097 flat angles C4'-P-C4' energy: -177.266 flat angles P-C4'-P energy: -99.692 tors. eta vs tors. theta energy: -183.147 Dist. restrs. and SS energy: 18.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -2947.218096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.218096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.916629 (E_RNA) where: Base-Base interactions energy: -2022.494 where: short stacking energy: -842.624 Base-Backbone interact. energy: 2.170 local terms energy: -939.593035 where: bonds (distance) C4'-P energy: -157.536 bonds (distance) P-C4' energy: -186.256 flat angles C4'-P-C4' energy: -207.043 flat angles P-C4'-P energy: -141.570 tors. eta vs tors. theta energy: -247.188 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2589.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.493392 (E_RNA) where: Base-Base interactions energy: -1726.682 where: short stacking energy: -712.206 Base-Backbone interact. energy: -2.204 local terms energy: -869.607089 where: bonds (distance) C4'-P energy: -164.762 bonds (distance) P-C4' energy: -189.753 flat angles C4'-P-C4' energy: -187.094 flat angles P-C4'-P energy: -118.147 tors. eta vs tors. theta energy: -209.852 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2527.638920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.638920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.876669 (E_RNA) where: Base-Base interactions energy: -1696.147 where: short stacking energy: -682.608 Base-Backbone interact. energy: -4.553 local terms energy: -863.177287 where: bonds (distance) C4'-P energy: -179.004 bonds (distance) P-C4' energy: -168.772 flat angles C4'-P-C4' energy: -194.723 flat angles P-C4'-P energy: -112.040 tors. eta vs tors. theta energy: -208.638 Dist. restrs. and SS energy: 36.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2354.900549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.900549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.356880 (E_RNA) where: Base-Base interactions energy: -1572.051 where: short stacking energy: -672.441 Base-Backbone interact. energy: -2.814 local terms energy: -812.491512 where: bonds (distance) C4'-P energy: -161.963 bonds (distance) P-C4' energy: -158.407 flat angles C4'-P-C4' energy: -193.339 flat angles P-C4'-P energy: -92.677 tors. eta vs tors. theta energy: -206.106 Dist. restrs. and SS energy: 32.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2216.136714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.136714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.587641 (E_RNA) where: Base-Base interactions energy: -1508.396 where: short stacking energy: -627.852 Base-Backbone interact. energy: -5.439 local terms energy: -723.752333 where: bonds (distance) C4'-P energy: -140.935 bonds (distance) P-C4' energy: -155.933 flat angles C4'-P-C4' energy: -160.794 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -172.015 Dist. restrs. and SS energy: 21.451 (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: 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: -2937.110881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.110881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.738488 (E_RNA) where: Base-Base interactions energy: -2021.147 where: short stacking energy: -819.676 Base-Backbone interact. energy: -1.762 local terms energy: -925.829513 where: bonds (distance) C4'-P energy: -176.797 bonds (distance) P-C4' energy: -180.256 flat angles C4'-P-C4' energy: -193.308 flat angles P-C4'-P energy: -124.762 tors. eta vs tors. theta energy: -250.706 Dist. restrs. and SS energy: 11.628 (S_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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2670.214402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.214402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.950202 (E_RNA) where: Base-Base interactions energy: -1806.949 where: short stacking energy: -740.758 Base-Backbone interact. energy: 4.498 local terms energy: -884.498956 where: bonds (distance) C4'-P energy: -150.405 bonds (distance) P-C4' energy: -182.703 flat angles C4'-P-C4' energy: -191.603 flat angles P-C4'-P energy: -125.643 tors. eta vs tors. theta energy: -234.145 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2523.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.047487 (E_RNA) where: Base-Base interactions energy: -1702.214 where: short stacking energy: -685.003 Base-Backbone interact. energy: -4.941 local terms energy: -844.892447 where: bonds (distance) C4'-P energy: -175.498 bonds (distance) P-C4' energy: -167.474 flat angles C4'-P-C4' energy: -177.676 flat angles P-C4'-P energy: -119.477 tors. eta vs tors. theta energy: -204.767 Dist. restrs. and SS energy: 28.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2330.676269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.676269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.153258 (E_RNA) where: Base-Base interactions energy: -1547.664 where: short stacking energy: -655.619 Base-Backbone interact. energy: -2.839 local terms energy: -805.649905 where: bonds (distance) C4'-P energy: -175.679 bonds (distance) P-C4' energy: -185.121 flat angles C4'-P-C4' energy: -167.015 flat angles P-C4'-P energy: -93.907 tors. eta vs tors. theta energy: -183.928 Dist. restrs. and SS energy: 25.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2220.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.699984 (E_RNA) where: Base-Base interactions energy: -1459.313 where: short stacking energy: -616.121 Base-Backbone interact. energy: -0.378 local terms energy: -780.008498 where: bonds (distance) C4'-P energy: -169.743 bonds (distance) P-C4' energy: -161.662 flat angles C4'-P-C4' energy: -173.173 flat angles P-C4'-P energy: -108.718 tors. eta vs tors. theta energy: -166.712 Dist. restrs. and SS energy: 19.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2139.040140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.040140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.956071 (E_RNA) where: Base-Base interactions energy: -1448.039 where: short stacking energy: -553.483 Base-Backbone interact. energy: 4.267 local terms energy: -717.183792 where: bonds (distance) C4'-P energy: -146.111 bonds (distance) P-C4' energy: -173.177 flat angles C4'-P-C4' energy: -148.767 flat angles P-C4'-P energy: -95.024 tors. eta vs tors. theta energy: -154.105 Dist. restrs. and SS energy: 21.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: -2938.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.108521 (E_RNA) where: Base-Base interactions energy: -2004.755 where: short stacking energy: -835.040 Base-Backbone interact. energy: 1.863 local terms energy: -948.216402 where: bonds (distance) C4'-P energy: -168.615 bonds (distance) P-C4' energy: -194.296 flat angles C4'-P-C4' energy: -189.745 flat angles P-C4'-P energy: -135.780 tors. eta vs tors. theta energy: -259.781 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -2743.979785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.979785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.233979 (E_RNA) where: Base-Base interactions energy: -1866.544 where: short stacking energy: -745.414 Base-Backbone interact. energy: -0.647 local terms energy: -886.042347 where: bonds (distance) C4'-P energy: -164.111 bonds (distance) P-C4' energy: -182.246 flat angles C4'-P-C4' energy: -185.088 flat angles P-C4'-P energy: -132.122 tors. eta vs tors. theta energy: -222.476 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2469.618179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.618179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.606287 (E_RNA) where: Base-Base interactions energy: -1682.929 where: short stacking energy: -678.858 Base-Backbone interact. energy: -3.971 local terms energy: -814.707235 where: bonds (distance) C4'-P energy: -150.565 bonds (distance) P-C4' energy: -163.832 flat angles C4'-P-C4' energy: -173.734 flat angles P-C4'-P energy: -126.920 tors. eta vs tors. theta energy: -199.657 Dist. restrs. and SS energy: 31.988 (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: 22 Temperature: 1.100000 Total energy: -2345.554213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.554213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.162329 (E_RNA) where: Base-Base interactions energy: -1566.300 where: short stacking energy: -683.767 Base-Backbone interact. energy: -2.301 local terms energy: -797.561213 where: bonds (distance) C4'-P energy: -140.025 bonds (distance) P-C4' energy: -162.611 flat angles C4'-P-C4' energy: -191.522 flat angles P-C4'-P energy: -91.261 tors. eta vs tors. theta energy: -212.141 Dist. restrs. and SS energy: 20.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2252.372103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.372103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.670881 (E_RNA) where: Base-Base interactions energy: -1519.399 where: short stacking energy: -635.834 Base-Backbone interact. energy: -1.190 local terms energy: -757.081402 where: bonds (distance) C4'-P energy: -156.399 bonds (distance) P-C4' energy: -157.684 flat angles C4'-P-C4' energy: -154.393 flat angles P-C4'-P energy: -101.127 tors. eta vs tors. theta energy: -187.479 Dist. restrs. and SS energy: 25.299 (S_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: 22 Temperature: 1.200000 Total energy: -2184.068497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.068497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.775614 (E_RNA) where: Base-Base interactions energy: -1441.948 where: short stacking energy: -625.609 Base-Backbone interact. energy: -3.628 local terms energy: -766.199050 where: bonds (distance) C4'-P energy: -144.810 bonds (distance) P-C4' energy: -164.801 flat angles C4'-P-C4' energy: -148.691 flat angles P-C4'-P energy: -120.902 tors. eta vs tors. theta energy: -186.996 Dist. restrs. and SS energy: 27.707 (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: 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: -2945.733756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.733756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.875697 (E_RNA) where: Base-Base interactions energy: -2003.278 where: short stacking energy: -815.334 Base-Backbone interact. energy: -2.299 local terms energy: -951.298690 where: bonds (distance) C4'-P energy: -180.962 bonds (distance) P-C4' energy: -185.110 flat angles C4'-P-C4' energy: -190.207 flat angles P-C4'-P energy: -130.559 tors. eta vs tors. theta energy: -264.461 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -2754.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.604801 (E_RNA) where: Base-Base interactions energy: -1863.525 where: short stacking energy: -776.873 Base-Backbone interact. energy: -4.544 local terms energy: -895.536048 where: bonds (distance) C4'-P energy: -176.403 bonds (distance) P-C4' energy: -170.099 flat angles C4'-P-C4' energy: -197.718 flat angles P-C4'-P energy: -113.387 tors. eta vs tors. theta energy: -237.930 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2484.177931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.177931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.502316 (E_RNA) where: Base-Base interactions energy: -1713.646 where: short stacking energy: -678.529 Base-Backbone interact. energy: -3.138 local terms energy: -791.717982 where: bonds (distance) C4'-P energy: -164.644 bonds (distance) P-C4' energy: -137.174 flat angles C4'-P-C4' energy: -176.748 flat angles P-C4'-P energy: -108.726 tors. eta vs tors. theta energy: -204.427 Dist. restrs. and SS energy: 24.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2435.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.456709 (E_RNA) where: Base-Base interactions energy: -1631.482 where: short stacking energy: -694.363 Base-Backbone interact. energy: -2.526 local terms energy: -819.449304 where: bonds (distance) C4'-P energy: -160.657 bonds (distance) P-C4' energy: -167.182 flat angles C4'-P-C4' energy: -182.653 flat angles P-C4'-P energy: -107.228 tors. eta vs tors. theta energy: -201.730 Dist. restrs. and SS energy: 17.729 (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: 23 Temperature: 1.150000 Total energy: -2267.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.930114 (E_RNA) where: Base-Base interactions energy: -1518.270 where: short stacking energy: -615.066 Base-Backbone interact. energy: 2.618 local terms energy: -769.278067 where: bonds (distance) C4'-P energy: -169.230 bonds (distance) P-C4' energy: -144.378 flat angles C4'-P-C4' energy: -180.042 flat angles P-C4'-P energy: -98.334 tors. eta vs tors. theta energy: -177.295 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2140.231971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.231971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.770220 (E_RNA) where: Base-Base interactions energy: -1453.379 where: short stacking energy: -590.864 Base-Backbone interact. energy: -2.208 local terms energy: -704.182900 where: bonds (distance) C4'-P energy: -126.151 bonds (distance) P-C4' energy: -144.787 flat angles C4'-P-C4' energy: -178.645 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -166.248 Dist. restrs. and SS energy: 19.538 (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: 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: -2926.792946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.792946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.881062 (E_RNA) where: Base-Base interactions energy: -2006.208 where: short stacking energy: -810.703 Base-Backbone interact. energy: 3.663 local terms energy: -937.336327 where: bonds (distance) C4'-P energy: -173.594 bonds (distance) P-C4' energy: -193.915 flat angles C4'-P-C4' energy: -182.750 flat angles P-C4'-P energy: -133.972 tors. eta vs tors. theta energy: -253.105 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -2764.828558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.828558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.011433 (E_RNA) where: Base-Base interactions energy: -1892.215 where: short stacking energy: -762.139 Base-Backbone interact. energy: -4.497 local terms energy: -881.298662 where: bonds (distance) C4'-P energy: -157.270 bonds (distance) P-C4' energy: -170.735 flat angles C4'-P-C4' energy: -181.086 flat angles P-C4'-P energy: -126.308 tors. eta vs tors. theta energy: -245.900 Dist. restrs. and SS energy: 13.183 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2539.718041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.718041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.846613 (E_RNA) where: Base-Base interactions energy: -1735.739 where: short stacking energy: -680.791 Base-Backbone interact. energy: 3.237 local terms energy: -833.344320 where: bonds (distance) C4'-P energy: -188.092 bonds (distance) P-C4' energy: -172.208 flat angles C4'-P-C4' energy: -165.166 flat angles P-C4'-P energy: -99.933 tors. eta vs tors. theta energy: -207.945 Dist. restrs. and SS energy: 26.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2508.031451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.031451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.466311 (E_RNA) where: Base-Base interactions energy: -1713.812 where: short stacking energy: -726.153 Base-Backbone interact. energy: -0.365 local terms energy: -821.288589 where: bonds (distance) C4'-P energy: -148.487 bonds (distance) P-C4' energy: -159.011 flat angles C4'-P-C4' energy: -185.771 flat angles P-C4'-P energy: -107.177 tors. eta vs tors. theta energy: -220.842 Dist. restrs. and SS energy: 27.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2248.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.357852 (E_RNA) where: Base-Base interactions energy: -1491.615 where: short stacking energy: -597.198 Base-Backbone interact. energy: -2.270 local terms energy: -770.472499 where: bonds (distance) C4'-P energy: -139.881 bonds (distance) P-C4' energy: -159.363 flat angles C4'-P-C4' energy: -173.154 flat angles P-C4'-P energy: -119.840 tors. eta vs tors. theta energy: -178.234 Dist. restrs. and SS energy: 15.524 (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: 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2034.318009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.318009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.735863 (E_RNA) where: Base-Base interactions energy: -1375.781 where: short stacking energy: -561.338 Base-Backbone interact. energy: 1.058 local terms energy: -687.013123 where: bonds (distance) C4'-P energy: -156.426 bonds (distance) P-C4' energy: -110.988 flat angles C4'-P-C4' energy: -154.529 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -169.827 Dist. restrs. and SS energy: 27.418 (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: 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: -2932.082955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.082955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.430268 (E_RNA) where: Base-Base interactions energy: -2016.590 where: short stacking energy: -834.452 Base-Backbone interact. energy: 1.291 local terms energy: -932.131827 where: bonds (distance) C4'-P energy: -173.419 bonds (distance) P-C4' energy: -179.091 flat angles C4'-P-C4' energy: -200.675 flat angles P-C4'-P energy: -127.594 tors. eta vs tors. theta energy: -251.353 Dist. restrs. and SS energy: 15.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -2802.457556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.457556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.772567 (E_RNA) where: Base-Base interactions energy: -1941.645 where: short stacking energy: -797.516 Base-Backbone interact. energy: -2.552 local terms energy: -872.576431 where: bonds (distance) C4'-P energy: -168.062 bonds (distance) P-C4' energy: -155.197 flat angles C4'-P-C4' energy: -193.382 flat angles P-C4'-P energy: -111.899 tors. eta vs tors. theta energy: -244.037 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2587.651236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.651236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.522691 (E_RNA) where: Base-Base interactions energy: -1749.439 where: short stacking energy: -735.101 Base-Backbone interact. energy: -4.019 local terms energy: -860.063826 where: bonds (distance) C4'-P energy: -169.034 bonds (distance) P-C4' energy: -152.619 flat angles C4'-P-C4' energy: -193.050 flat angles P-C4'-P energy: -120.309 tors. eta vs tors. theta energy: -225.052 Dist. restrs. and SS energy: 25.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2479.920071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.920071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.457915 (E_RNA) where: Base-Base interactions energy: -1717.428 where: short stacking energy: -675.344 Base-Backbone interact. energy: -3.051 local terms energy: -786.979095 where: bonds (distance) C4'-P energy: -145.665 bonds (distance) P-C4' energy: -165.713 flat angles C4'-P-C4' energy: -172.318 flat angles P-C4'-P energy: -103.213 tors. eta vs tors. theta energy: -200.069 Dist. restrs. and SS energy: 27.538 (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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2352.153830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.153830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.885467 (E_RNA) where: Base-Base interactions energy: -1597.484 where: short stacking energy: -646.703 Base-Backbone interact. energy: -3.370 local terms energy: -763.030682 where: bonds (distance) C4'-P energy: -166.927 bonds (distance) P-C4' energy: -154.829 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -193.898 Dist. restrs. and SS energy: 11.732 (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: 25 Temperature: 1.200000 Total energy: -2204.099610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.099610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.085293 (E_RNA) where: Base-Base interactions energy: -1496.741 where: short stacking energy: -629.973 Base-Backbone interact. energy: -2.346 local terms energy: -734.998930 where: bonds (distance) C4'-P energy: -146.163 bonds (distance) P-C4' energy: -137.950 flat angles C4'-P-C4' energy: -158.273 flat angles P-C4'-P energy: -108.286 tors. eta vs tors. theta energy: -184.327 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1968.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.326911 (E_RNA) where: Base-Base interactions energy: -1307.706 where: short stacking energy: -540.388 Base-Backbone interact. energy: -2.441 local terms energy: -687.179961 where: bonds (distance) C4'-P energy: -130.095 bonds (distance) P-C4' energy: -168.800 flat angles C4'-P-C4' energy: -160.582 flat angles P-C4'-P energy: -84.151 tors. eta vs tors. theta energy: -143.552 Dist. restrs. and SS energy: 29.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2931.077228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.077228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.296406 (E_RNA) where: Base-Base interactions energy: -1994.129 where: short stacking energy: -826.073 Base-Backbone interact. energy: -1.332 local terms energy: -943.835432 where: bonds (distance) C4'-P energy: -192.928 bonds (distance) P-C4' energy: -169.420 flat angles C4'-P-C4' energy: -199.386 flat angles P-C4'-P energy: -132.615 tors. eta vs tors. theta energy: -249.487 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2894.658521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.658521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.943253 (E_RNA) where: Base-Base interactions energy: -2004.034 where: short stacking energy: -842.159 Base-Backbone interact. energy: -5.957 local terms energy: -907.952279 where: bonds (distance) C4'-P energy: -175.409 bonds (distance) P-C4' energy: -164.546 flat angles C4'-P-C4' energy: -194.700 flat angles P-C4'-P energy: -117.667 tors. eta vs tors. theta energy: -255.631 Dist. restrs. and SS energy: 23.285 (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: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2845.247405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.247405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.860239 (E_RNA) where: Base-Base interactions energy: -1965.544 where: short stacking energy: -791.142 Base-Backbone interact. energy: -0.565 local terms energy: -885.752013 where: bonds (distance) C4'-P energy: -146.208 bonds (distance) P-C4' energy: -155.389 flat angles C4'-P-C4' energy: -203.369 flat angles P-C4'-P energy: -125.130 tors. eta vs tors. theta energy: -255.656 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2653.307788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.307788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.971123 (E_RNA) where: Base-Base interactions energy: -1772.384 where: short stacking energy: -748.540 Base-Backbone interact. energy: 0.154 local terms energy: -895.741406 where: bonds (distance) C4'-P energy: -178.648 bonds (distance) P-C4' energy: -170.823 flat angles C4'-P-C4' energy: -180.313 flat angles P-C4'-P energy: -121.174 tors. eta vs tors. theta energy: -244.783 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2481.688164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.688164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.551928 (E_RNA) where: Base-Base interactions energy: -1666.768 where: short stacking energy: -690.623 Base-Backbone interact. energy: -1.313 local terms energy: -838.470676 where: bonds (distance) C4'-P energy: -166.896 bonds (distance) P-C4' energy: -173.542 flat angles C4'-P-C4' energy: -182.666 flat angles P-C4'-P energy: -113.568 tors. eta vs tors. theta energy: -201.799 Dist. restrs. and SS energy: 24.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2372.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.330865 (E_RNA) where: Base-Base interactions energy: -1605.336 where: short stacking energy: -675.478 Base-Backbone interact. energy: -0.520 local terms energy: -781.475364 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -165.507 flat angles C4'-P-C4' energy: -176.243 flat angles P-C4'-P energy: -117.228 tors. eta vs tors. theta energy: -184.242 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2217.464909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.464909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.877335 (E_RNA) where: Base-Base interactions energy: -1510.639 where: short stacking energy: -607.217 Base-Backbone interact. energy: 2.559 local terms energy: -724.796804 where: bonds (distance) C4'-P energy: -151.594 bonds (distance) P-C4' energy: -152.886 flat angles C4'-P-C4' energy: -148.910 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -175.468 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2060.024183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.024183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.619726 (E_RNA) where: Base-Base interactions energy: -1392.495 where: short stacking energy: -576.931 Base-Backbone interact. energy: -0.503 local terms energy: -695.622335 where: bonds (distance) C4'-P energy: -140.489 bonds (distance) P-C4' energy: -144.418 flat angles C4'-P-C4' energy: -156.850 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -159.324 Dist. restrs. and SS energy: 28.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2993.854563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.854563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.731457 (E_RNA) where: Base-Base interactions energy: -2040.681 where: short stacking energy: -830.382 Base-Backbone interact. energy: -3.839 local terms energy: -962.211578 where: bonds (distance) C4'-P energy: -196.116 bonds (distance) P-C4' energy: -181.989 flat angles C4'-P-C4' energy: -199.754 flat angles P-C4'-P energy: -134.826 tors. eta vs tors. theta energy: -249.527 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2893.494248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.494248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.551147 (E_RNA) where: Base-Base interactions energy: -1960.803 where: short stacking energy: -812.526 Base-Backbone interact. energy: 3.324 local terms energy: -955.072064 where: bonds (distance) C4'-P energy: -177.913 bonds (distance) P-C4' energy: -198.419 flat angles C4'-P-C4' energy: -185.829 flat angles P-C4'-P energy: -126.478 tors. eta vs tors. theta energy: -266.432 Dist. restrs. and SS energy: 19.057 (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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2866.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.453907 (E_RNA) where: Base-Base interactions energy: -1969.748 where: short stacking energy: -811.619 Base-Backbone interact. energy: -5.497 local terms energy: -902.209055 where: bonds (distance) C4'-P energy: -166.512 bonds (distance) P-C4' energy: -165.330 flat angles C4'-P-C4' energy: -183.286 flat angles P-C4'-P energy: -125.302 tors. eta vs tors. theta energy: -261.779 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2639.702522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.702522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.276760 (E_RNA) where: Base-Base interactions energy: -1793.669 where: short stacking energy: -749.048 Base-Backbone interact. energy: -2.068 local terms energy: -859.539582 where: bonds (distance) C4'-P energy: -152.860 bonds (distance) P-C4' energy: -162.743 flat angles C4'-P-C4' energy: -186.772 flat angles P-C4'-P energy: -120.599 tors. eta vs tors. theta energy: -236.566 Dist. restrs. and SS energy: 15.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2500.072936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.072936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.884920 (E_RNA) where: Base-Base interactions energy: -1691.048 where: short stacking energy: -673.467 Base-Backbone interact. energy: -2.291 local terms energy: -837.546155 where: bonds (distance) C4'-P energy: -166.408 bonds (distance) P-C4' energy: -159.366 flat angles C4'-P-C4' energy: -172.806 flat angles P-C4'-P energy: -123.131 tors. eta vs tors. theta energy: -215.836 Dist. restrs. and SS energy: 30.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2415.916918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.916918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.058920 (E_RNA) where: Base-Base interactions energy: -1646.535 where: short stacking energy: -682.531 Base-Backbone interact. energy: -1.736 local terms energy: -777.787087 where: bonds (distance) C4'-P energy: -138.144 bonds (distance) P-C4' energy: -168.046 flat angles C4'-P-C4' energy: -170.210 flat angles P-C4'-P energy: -105.716 tors. eta vs tors. theta energy: -195.670 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2300.761237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.761237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.729613 (E_RNA) where: Base-Base interactions energy: -1579.408 where: short stacking energy: -618.686 Base-Backbone interact. energy: 6.333 local terms energy: -749.654770 where: bonds (distance) C4'-P energy: -152.068 bonds (distance) P-C4' energy: -133.703 flat angles C4'-P-C4' energy: -162.828 flat angles P-C4'-P energy: -110.645 tors. eta vs tors. theta energy: -190.412 Dist. restrs. and SS energy: 21.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2129.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.527641 (E_RNA) where: Base-Base interactions energy: -1430.325 where: short stacking energy: -580.887 Base-Backbone interact. energy: -0.661 local terms energy: -712.541054 where: bonds (distance) C4'-P energy: -161.317 bonds (distance) P-C4' energy: -134.068 flat angles C4'-P-C4' energy: -158.506 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 14.092 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1916.001069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.001069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.919649 (E_RNA) where: Base-Base interactions energy: -1264.935 where: short stacking energy: -491.561 Base-Backbone interact. energy: -0.803 local terms energy: -674.181699 where: bonds (distance) C4'-P energy: -152.120 bonds (distance) P-C4' energy: -135.741 flat angles C4'-P-C4' energy: -157.187 flat angles P-C4'-P energy: -91.916 tors. eta vs tors. theta energy: -137.218 Dist. restrs. and SS energy: 23.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2994.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.684618 (E_RNA) where: Base-Base interactions energy: -2019.871 where: short stacking energy: -856.314 Base-Backbone interact. energy: -2.273 local terms energy: -976.540207 where: bonds (distance) C4'-P energy: -185.811 bonds (distance) P-C4' energy: -192.492 flat angles C4'-P-C4' energy: -211.514 flat angles P-C4'-P energy: -134.794 tors. eta vs tors. theta energy: -251.929 Dist. restrs. and SS energy: 4.373 (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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2880.242513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.242513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.608179 (E_RNA) where: Base-Base interactions energy: -1960.807 where: short stacking energy: -820.994 Base-Backbone interact. energy: -0.283 local terms energy: -937.517285 where: bonds (distance) C4'-P energy: -187.890 bonds (distance) P-C4' energy: -171.446 flat angles C4'-P-C4' energy: -203.858 flat angles P-C4'-P energy: -123.798 tors. eta vs tors. theta energy: -250.525 Dist. restrs. and SS energy: 18.366 (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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2830.793028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.793028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.631762 (E_RNA) where: Base-Base interactions energy: -1938.642 where: short stacking energy: -789.493 Base-Backbone interact. energy: -4.749 local terms energy: -899.240774 where: bonds (distance) C4'-P energy: -164.650 bonds (distance) P-C4' energy: -165.024 flat angles C4'-P-C4' energy: -196.043 flat angles P-C4'-P energy: -115.556 tors. eta vs tors. theta energy: -257.967 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2649.893718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.893718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.030195 (E_RNA) where: Base-Base interactions energy: -1774.562 where: short stacking energy: -760.520 Base-Backbone interact. energy: -0.747 local terms energy: -892.720637 where: bonds (distance) C4'-P energy: -158.779 bonds (distance) P-C4' energy: -187.748 flat angles C4'-P-C4' energy: -190.223 flat angles P-C4'-P energy: -123.804 tors. eta vs tors. theta energy: -232.167 Dist. restrs. and SS energy: 18.136 (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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2501.998823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.603563 (E_RNA) where: Base-Base interactions energy: -1671.671 where: short stacking energy: -684.127 Base-Backbone interact. energy: -2.385 local terms energy: -836.547261 where: bonds (distance) C4'-P energy: -152.054 bonds (distance) P-C4' energy: -178.849 flat angles C4'-P-C4' energy: -172.042 flat angles P-C4'-P energy: -123.137 tors. eta vs tors. theta energy: -210.466 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2368.849654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.849654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.197433 (E_RNA) where: Base-Base interactions energy: -1604.658 where: short stacking energy: -648.500 Base-Backbone interact. energy: 0.927 local terms energy: -790.465976 where: bonds (distance) C4'-P energy: -154.425 bonds (distance) P-C4' energy: -155.557 flat angles C4'-P-C4' energy: -182.806 flat angles P-C4'-P energy: -120.889 tors. eta vs tors. theta energy: -176.790 Dist. restrs. and SS energy: 25.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2266.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.722047 (E_RNA) where: Base-Base interactions energy: -1506.831 where: short stacking energy: -642.832 Base-Backbone interact. energy: -1.250 local terms energy: -780.641615 where: bonds (distance) C4'-P energy: -161.968 bonds (distance) P-C4' energy: -149.007 flat angles C4'-P-C4' energy: -171.331 flat angles P-C4'-P energy: -99.112 tors. eta vs tors. theta energy: -199.224 Dist. restrs. and SS energy: 21.810 (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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2082.942089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.942089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.226607 (E_RNA) where: Base-Base interactions energy: -1398.807 where: short stacking energy: -565.939 Base-Backbone interact. energy: -5.116 local terms energy: -707.303271 where: bonds (distance) C4'-P energy: -144.157 bonds (distance) P-C4' energy: -158.977 flat angles C4'-P-C4' energy: -168.796 flat angles P-C4'-P energy: -75.858 tors. eta vs tors. theta energy: -159.515 Dist. restrs. and SS energy: 28.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1928.314854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.314854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.216673 (E_RNA) where: Base-Base interactions energy: -1280.547 where: short stacking energy: -517.959 Base-Backbone interact. energy: 1.798 local terms energy: -661.467511 where: bonds (distance) C4'-P energy: -138.460 bonds (distance) P-C4' energy: -148.986 flat angles C4'-P-C4' energy: -157.143 flat angles P-C4'-P energy: -81.975 tors. eta vs tors. theta energy: -134.903 Dist. restrs. and SS energy: 11.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -3021.308670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.308670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.530715 (E_RNA) where: Base-Base interactions energy: -2062.241 where: short stacking energy: -837.381 Base-Backbone interact. energy: -4.508 local terms energy: -960.782107 where: bonds (distance) C4'-P energy: -180.817 bonds (distance) P-C4' energy: -195.819 flat angles C4'-P-C4' energy: -203.257 flat angles P-C4'-P energy: -122.009 tors. eta vs tors. theta energy: -258.881 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2951.934641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.934641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.394397 (E_RNA) where: Base-Base interactions energy: -1992.693 where: short stacking energy: -859.021 Base-Backbone interact. energy: 0.828 local terms energy: -971.529663 where: bonds (distance) C4'-P energy: -177.880 bonds (distance) P-C4' energy: -180.862 flat angles C4'-P-C4' energy: -201.424 flat angles P-C4'-P energy: -145.954 tors. eta vs tors. theta energy: -265.410 Dist. restrs. and SS energy: 11.460 (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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2823.465276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.465276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.257868 (E_RNA) where: Base-Base interactions energy: -1924.734 where: short stacking energy: -806.666 Base-Backbone interact. energy: -3.698 local terms energy: -913.825738 where: bonds (distance) C4'-P energy: -178.653 bonds (distance) P-C4' energy: -151.932 flat angles C4'-P-C4' energy: -197.413 flat angles P-C4'-P energy: -139.785 tors. eta vs tors. theta energy: -246.042 Dist. restrs. and SS energy: 18.793 (S_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: 29 Temperature: 1.050000 Total energy: -2652.156204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.156204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.566636 (E_RNA) where: Base-Base interactions energy: -1786.917 where: short stacking energy: -753.785 Base-Backbone interact. energy: -0.826 local terms energy: -875.824505 where: bonds (distance) C4'-P energy: -160.077 bonds (distance) P-C4' energy: -168.909 flat angles C4'-P-C4' energy: -195.913 flat angles P-C4'-P energy: -121.617 tors. eta vs tors. theta energy: -229.309 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2507.290765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.290765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.393391 (E_RNA) where: Base-Base interactions energy: -1721.864 where: short stacking energy: -721.482 Base-Backbone interact. energy: 2.751 local terms energy: -795.280185 where: bonds (distance) C4'-P energy: -146.983 bonds (distance) P-C4' energy: -171.077 flat angles C4'-P-C4' energy: -157.073 flat angles P-C4'-P energy: -108.783 tors. eta vs tors. theta energy: -211.364 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2357.735766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.735766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.892394 (E_RNA) where: Base-Base interactions energy: -1593.781 where: short stacking energy: -592.654 Base-Backbone interact. energy: -1.189 local terms energy: -792.922511 where: bonds (distance) C4'-P energy: -183.269 bonds (distance) P-C4' energy: -143.720 flat angles C4'-P-C4' energy: -168.064 flat angles P-C4'-P energy: -111.012 tors. eta vs tors. theta energy: -186.858 Dist. restrs. and SS energy: 30.157 (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: 29 Temperature: 1.200000 Total energy: -2268.132313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.132313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.840555 (E_RNA) where: Base-Base interactions energy: -1527.815 where: short stacking energy: -625.492 Base-Backbone interact. energy: 1.805 local terms energy: -760.830841 where: bonds (distance) C4'-P energy: -144.459 bonds (distance) P-C4' energy: -163.784 flat angles C4'-P-C4' energy: -177.047 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -185.609 Dist. restrs. and SS energy: 18.708 (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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2047.714756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.714756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.413035 (E_RNA) where: Base-Base interactions energy: -1420.225 where: short stacking energy: -556.421 Base-Backbone interact. energy: 6.056 local terms energy: -664.244417 where: bonds (distance) C4'-P energy: -141.581 bonds (distance) P-C4' energy: -129.320 flat angles C4'-P-C4' energy: -154.466 flat angles P-C4'-P energy: -83.811 tors. eta vs tors. theta energy: -155.067 Dist. restrs. and SS energy: 30.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1917.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.732367 (E_RNA) where: Base-Base interactions energy: -1257.336 where: short stacking energy: -498.360 Base-Backbone interact. energy: -2.604 local terms energy: -695.792010 where: bonds (distance) C4'-P energy: -133.897 bonds (distance) P-C4' energy: -170.666 flat angles C4'-P-C4' energy: -156.811 flat angles P-C4'-P energy: -91.041 tors. eta vs tors. theta energy: -143.378 Dist. restrs. and SS energy: 37.805 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -3043.095267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.095267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.341881 (E_RNA) where: Base-Base interactions energy: -2065.733 where: short stacking energy: -872.085 Base-Backbone interact. energy: -0.725 local terms energy: -981.883408 where: bonds (distance) C4'-P energy: -196.411 bonds (distance) P-C4' energy: -181.967 flat angles C4'-P-C4' energy: -196.085 flat angles P-C4'-P energy: -126.158 tors. eta vs tors. theta energy: -281.262 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2939.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.387764 (E_RNA) where: Base-Base interactions energy: -1986.509 where: short stacking energy: -814.594 Base-Backbone interact. energy: -3.919 local terms energy: -954.959412 where: bonds (distance) C4'-P energy: -187.769 bonds (distance) P-C4' energy: -182.882 flat angles C4'-P-C4' energy: -211.709 flat angles P-C4'-P energy: -125.772 tors. eta vs tors. theta energy: -246.828 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2794.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.541028 (E_RNA) where: Base-Base interactions energy: -1920.816 where: short stacking energy: -770.306 Base-Backbone interact. energy: 0.128 local terms energy: -895.852541 where: bonds (distance) C4'-P energy: -162.241 bonds (distance) P-C4' energy: -173.540 flat angles C4'-P-C4' energy: -175.072 flat angles P-C4'-P energy: -132.625 tors. eta vs tors. theta energy: -252.375 Dist. restrs. and SS energy: 21.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2612.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.197148 (E_RNA) where: Base-Base interactions energy: -1753.139 where: short stacking energy: -739.896 Base-Backbone interact. energy: -1.575 local terms energy: -870.482836 where: bonds (distance) C4'-P energy: -176.971 bonds (distance) P-C4' energy: -159.439 flat angles C4'-P-C4' energy: -190.736 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -238.774 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2504.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.651589 (E_RNA) where: Base-Base interactions energy: -1691.527 where: short stacking energy: -720.308 Base-Backbone interact. energy: -0.231 local terms energy: -818.893064 where: bonds (distance) C4'-P energy: -161.941 bonds (distance) P-C4' energy: -158.246 flat angles C4'-P-C4' energy: -187.281 flat angles P-C4'-P energy: -96.634 tors. eta vs tors. theta energy: -214.790 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2335.886713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.886713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.229323 (E_RNA) where: Base-Base interactions energy: -1569.438 where: short stacking energy: -612.575 Base-Backbone interact. energy: -2.515 local terms energy: -781.276554 where: bonds (distance) C4'-P energy: -154.104 bonds (distance) P-C4' energy: -152.502 flat angles C4'-P-C4' energy: -181.944 flat angles P-C4'-P energy: -109.177 tors. eta vs tors. theta energy: -183.550 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2251.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.317286 (E_RNA) where: Base-Base interactions energy: -1548.826 where: short stacking energy: -633.161 Base-Backbone interact. energy: -3.244 local terms energy: -725.246809 where: bonds (distance) C4'-P energy: -129.113 bonds (distance) P-C4' energy: -140.967 flat angles C4'-P-C4' energy: -159.346 flat angles P-C4'-P energy: -96.454 tors. eta vs tors. theta energy: -199.367 Dist. restrs. and SS energy: 25.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2056.226995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.226995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.917605 (E_RNA) where: Base-Base interactions energy: -1375.259 where: short stacking energy: -553.278 Base-Backbone interact. energy: 4.379 local terms energy: -709.037268 where: bonds (distance) C4'-P energy: -144.900 bonds (distance) P-C4' energy: -159.690 flat angles C4'-P-C4' energy: -165.577 flat angles P-C4'-P energy: -79.075 tors. eta vs tors. theta energy: -159.795 Dist. restrs. and SS energy: 23.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1905.542129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.542129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.041729 (E_RNA) where: Base-Base interactions energy: -1296.336 where: short stacking energy: -520.023 Base-Backbone interact. energy: -5.735 local terms energy: -642.971222 where: bonds (distance) C4'-P energy: -138.169 bonds (distance) P-C4' energy: -148.211 flat angles C4'-P-C4' energy: -142.975 flat angles P-C4'-P energy: -97.610 tors. eta vs tors. theta energy: -116.007 Dist. restrs. and SS energy: 39.500 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1797.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.966250 (E_RNA) where: Base-Base interactions energy: -1201.841 where: short stacking energy: -468.371 Base-Backbone interact. energy: 6.493 local terms energy: -634.617999 where: bonds (distance) C4'-P energy: -135.070 bonds (distance) P-C4' energy: -150.601 flat angles C4'-P-C4' energy: -137.419 flat angles P-C4'-P energy: -82.494 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 32.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -3029.565643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.565643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.382410 (E_RNA) where: Base-Base interactions energy: -2083.682 where: short stacking energy: -848.521 Base-Backbone interact. energy: 0.305 local terms energy: -953.006065 where: bonds (distance) C4'-P energy: -159.845 bonds (distance) P-C4' energy: -185.005 flat angles C4'-P-C4' energy: -207.706 flat angles P-C4'-P energy: -132.070 tors. eta vs tors. theta energy: -268.380 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2890.592446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.938626 (E_RNA) where: Base-Base interactions energy: -1944.003 where: short stacking energy: -799.315 Base-Backbone interact. energy: -2.063 local terms energy: -947.872716 where: bonds (distance) C4'-P energy: -180.112 bonds (distance) P-C4' energy: -184.351 flat angles C4'-P-C4' energy: -195.519 flat angles P-C4'-P energy: -135.090 tors. eta vs tors. theta energy: -252.802 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2781.726628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.726628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.220460 (E_RNA) where: Base-Base interactions energy: -1901.542 where: short stacking energy: -806.651 Base-Backbone interact. energy: -2.125 local terms energy: -898.553531 where: bonds (distance) C4'-P energy: -157.127 bonds (distance) P-C4' energy: -170.206 flat angles C4'-P-C4' energy: -191.839 flat angles P-C4'-P energy: -136.276 tors. eta vs tors. theta energy: -243.107 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2620.544784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.544784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.709489 (E_RNA) where: Base-Base interactions energy: -1747.776 where: short stacking energy: -734.351 Base-Backbone interact. energy: 0.356 local terms energy: -893.289603 where: bonds (distance) C4'-P energy: -169.259 bonds (distance) P-C4' energy: -173.670 flat angles C4'-P-C4' energy: -202.852 flat angles P-C4'-P energy: -117.993 tors. eta vs tors. theta energy: -229.515 Dist. restrs. and SS energy: 20.165 (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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2550.409594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.409594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.132847 (E_RNA) where: Base-Base interactions energy: -1729.830 where: short stacking energy: -706.388 Base-Backbone interact. energy: 2.326 local terms energy: -825.628163 where: bonds (distance) C4'-P energy: -158.108 bonds (distance) P-C4' energy: -158.743 flat angles C4'-P-C4' energy: -176.744 flat angles P-C4'-P energy: -126.495 tors. eta vs tors. theta energy: -205.538 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2390.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.695704 (E_RNA) where: Base-Base interactions energy: -1626.108 where: short stacking energy: -625.207 Base-Backbone interact. energy: -0.789 local terms energy: -775.798767 where: bonds (distance) C4'-P energy: -129.672 bonds (distance) P-C4' energy: -148.270 flat angles C4'-P-C4' energy: -177.810 flat angles P-C4'-P energy: -115.407 tors. eta vs tors. theta energy: -204.640 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2214.810113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.810113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.800297 (E_RNA) where: Base-Base interactions energy: -1471.561 where: short stacking energy: -603.392 Base-Backbone interact. energy: 0.164 local terms energy: -765.403492 where: bonds (distance) C4'-P energy: -156.234 bonds (distance) P-C4' energy: -185.670 flat angles C4'-P-C4' energy: -165.741 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -169.098 Dist. restrs. and SS energy: 21.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2104.794262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.794262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.608201 (E_RNA) where: Base-Base interactions energy: -1391.624 where: short stacking energy: -568.551 Base-Backbone interact. energy: 1.686 local terms energy: -745.670453 where: bonds (distance) C4'-P energy: -148.599 bonds (distance) P-C4' energy: -156.209 flat angles C4'-P-C4' energy: -164.316 flat angles P-C4'-P energy: -95.576 tors. eta vs tors. theta energy: -180.970 Dist. restrs. and SS energy: 30.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1929.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.091865 (E_RNA) where: Base-Base interactions energy: -1300.980 where: short stacking energy: -536.056 Base-Backbone interact. energy: 0.199 local terms energy: -663.310624 where: bonds (distance) C4'-P energy: -136.260 bonds (distance) P-C4' energy: -144.549 flat angles C4'-P-C4' energy: -154.885 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 34.911 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1885.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.800773 (E_RNA) where: Base-Base interactions energy: -1232.274 where: short stacking energy: -509.340 Base-Backbone interact. energy: 0.663 local terms energy: -676.188866 where: bonds (distance) C4'-P energy: -157.230 bonds (distance) P-C4' energy: -150.257 flat angles C4'-P-C4' energy: -157.460 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -137.399 Dist. restrs. and SS energy: 22.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -3037.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.180877 (E_RNA) where: Base-Base interactions energy: -2057.742 where: short stacking energy: -855.213 Base-Backbone interact. energy: -1.766 local terms energy: -984.672958 where: bonds (distance) C4'-P energy: -189.608 bonds (distance) P-C4' energy: -184.742 flat angles C4'-P-C4' energy: -203.415 flat angles P-C4'-P energy: -136.786 tors. eta vs tors. theta energy: -270.123 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2882.945466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.945466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.930029 (E_RNA) where: Base-Base interactions energy: -1941.364 where: short stacking energy: -800.241 Base-Backbone interact. energy: -0.065 local terms energy: -948.501131 where: bonds (distance) C4'-P energy: -171.666 bonds (distance) P-C4' energy: -189.260 flat angles C4'-P-C4' energy: -204.012 flat angles P-C4'-P energy: -125.189 tors. eta vs tors. theta energy: -258.375 Dist. restrs. and SS energy: 6.985 (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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2786.723337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.723337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.916806 (E_RNA) where: Base-Base interactions energy: -1890.283 where: short stacking energy: -759.922 Base-Backbone interact. energy: -2.443 local terms energy: -911.190882 where: bonds (distance) C4'-P energy: -172.844 bonds (distance) P-C4' energy: -177.401 flat angles C4'-P-C4' energy: -202.649 flat angles P-C4'-P energy: -125.448 tors. eta vs tors. theta energy: -232.849 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2678.886774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.886774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.127073 (E_RNA) where: Base-Base interactions energy: -1835.444 where: short stacking energy: -774.319 Base-Backbone interact. energy: 2.292 local terms energy: -859.975211 where: bonds (distance) C4'-P energy: -151.750 bonds (distance) P-C4' energy: -163.146 flat angles C4'-P-C4' energy: -201.844 flat angles P-C4'-P energy: -108.773 tors. eta vs tors. theta energy: -234.463 Dist. restrs. and SS energy: 14.240 (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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2592.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.522799 (E_RNA) where: Base-Base interactions energy: -1766.622 where: short stacking energy: -748.606 Base-Backbone interact. energy: 0.134 local terms energy: -830.035385 where: bonds (distance) C4'-P energy: -143.529 bonds (distance) P-C4' energy: -186.697 flat angles C4'-P-C4' energy: -169.468 flat angles P-C4'-P energy: -106.213 tors. eta vs tors. theta energy: -224.128 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2362.655473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.655473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.635081 (E_RNA) where: Base-Base interactions energy: -1623.044 where: short stacking energy: -621.702 Base-Backbone interact. energy: 0.159 local terms energy: -755.750410 where: bonds (distance) C4'-P energy: -154.319 bonds (distance) P-C4' energy: -165.892 flat angles C4'-P-C4' energy: -156.427 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -177.791 Dist. restrs. and SS energy: 15.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2170.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.418693 (E_RNA) where: Base-Base interactions energy: -1475.513 where: short stacking energy: -577.036 Base-Backbone interact. energy: 0.115 local terms energy: -713.019896 where: bonds (distance) C4'-P energy: -146.423 bonds (distance) P-C4' energy: -152.607 flat angles C4'-P-C4' energy: -149.988 flat angles P-C4'-P energy: -103.265 tors. eta vs tors. theta energy: -160.737 Dist. restrs. and SS energy: 18.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2141.918307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.918307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.695626 (E_RNA) where: Base-Base interactions energy: -1449.820 where: short stacking energy: -565.994 Base-Backbone interact. energy: -2.157 local terms energy: -711.718295 where: bonds (distance) C4'-P energy: -147.954 bonds (distance) P-C4' energy: -158.751 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -109.932 tors. eta vs tors. theta energy: -147.783 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1934.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.668551 (E_RNA) where: Base-Base interactions energy: -1321.845 where: short stacking energy: -516.051 Base-Backbone interact. energy: 1.692 local terms energy: -634.515671 where: bonds (distance) C4'-P energy: -146.655 bonds (distance) P-C4' energy: -137.603 flat angles C4'-P-C4' energy: -137.673 flat angles P-C4'-P energy: -79.581 tors. eta vs tors. theta energy: -133.004 Dist. restrs. and SS energy: 20.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1866.725840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.725840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.274823 (E_RNA) where: Base-Base interactions energy: -1256.443 where: short stacking energy: -488.061 Base-Backbone interact. energy: -0.499 local terms energy: -647.333294 where: bonds (distance) C4'-P energy: -159.054 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -145.077 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: -137.844 Dist. restrs. and SS energy: 37.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -3060.521547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.521547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.869218 (E_RNA) where: Base-Base interactions energy: -2102.579 where: short stacking energy: -863.605 Base-Backbone interact. energy: -3.453 local terms energy: -964.837580 where: bonds (distance) C4'-P energy: -173.857 bonds (distance) P-C4' energy: -192.579 flat angles C4'-P-C4' energy: -210.796 flat angles P-C4'-P energy: -123.307 tors. eta vs tors. theta energy: -264.299 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2875.058288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.058288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.840103 (E_RNA) where: Base-Base interactions energy: -1941.850 where: short stacking energy: -818.445 Base-Backbone interact. energy: -1.193 local terms energy: -936.797066 where: bonds (distance) C4'-P energy: -176.618 bonds (distance) P-C4' energy: -184.628 flat angles C4'-P-C4' energy: -202.545 flat angles P-C4'-P energy: -117.509 tors. eta vs tors. theta energy: -255.497 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: 33 Temperature: 1.000000 Total energy: -2739.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.482312 (E_RNA) where: Base-Base interactions energy: -1839.218 where: short stacking energy: -768.216 Base-Backbone interact. energy: -3.711 local terms energy: -913.552948 where: bonds (distance) C4'-P energy: -160.168 bonds (distance) P-C4' energy: -174.036 flat angles C4'-P-C4' energy: -198.183 flat angles P-C4'-P energy: -131.558 tors. eta vs tors. theta energy: -249.607 Dist. restrs. and SS energy: 16.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2709.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.212276 (E_RNA) where: Base-Base interactions energy: -1819.191 where: short stacking energy: -767.337 Base-Backbone interact. energy: -4.852 local terms energy: -892.169364 where: bonds (distance) C4'-P energy: -169.326 bonds (distance) P-C4' energy: -164.999 flat angles C4'-P-C4' energy: -192.030 flat angles P-C4'-P energy: -123.261 tors. eta vs tors. theta energy: -242.553 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2574.805032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.805032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.087467 (E_RNA) where: Base-Base interactions energy: -1714.122 where: short stacking energy: -714.661 Base-Backbone interact. energy: 2.555 local terms energy: -876.520391 where: bonds (distance) C4'-P energy: -169.269 bonds (distance) P-C4' energy: -183.379 flat angles C4'-P-C4' energy: -186.292 flat angles P-C4'-P energy: -127.459 tors. eta vs tors. theta energy: -210.121 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2365.470321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.470321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.826532 (E_RNA) where: Base-Base interactions energy: -1588.924 where: short stacking energy: -604.207 Base-Backbone interact. energy: 1.237 local terms energy: -791.140101 where: bonds (distance) C4'-P energy: -138.748 bonds (distance) P-C4' energy: -175.995 flat angles C4'-P-C4' energy: -169.711 flat angles P-C4'-P energy: -117.218 tors. eta vs tors. theta energy: -189.468 Dist. restrs. and SS energy: 13.356 (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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2180.182255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.182255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.917913 (E_RNA) where: Base-Base interactions energy: -1454.652 where: short stacking energy: -568.391 Base-Backbone interact. energy: -3.328 local terms energy: -739.938440 where: bonds (distance) C4'-P energy: -163.236 bonds (distance) P-C4' energy: -159.379 flat angles C4'-P-C4' energy: -163.937 flat angles P-C4'-P energy: -93.096 tors. eta vs tors. theta energy: -160.291 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2116.675493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.675493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.343549 (E_RNA) where: Base-Base interactions energy: -1445.221 where: short stacking energy: -564.944 Base-Backbone interact. energy: -0.390 local terms energy: -682.732854 where: bonds (distance) C4'-P energy: -139.693 bonds (distance) P-C4' energy: -145.074 flat angles C4'-P-C4' energy: -150.639 flat angles P-C4'-P energy: -96.588 tors. eta vs tors. theta energy: -150.738 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1976.015132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.015132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.449551 (E_RNA) where: Base-Base interactions energy: -1335.725 where: short stacking energy: -541.273 Base-Backbone interact. energy: -3.007 local terms energy: -667.717629 where: bonds (distance) C4'-P energy: -125.449 bonds (distance) P-C4' energy: -146.906 flat angles C4'-P-C4' energy: -164.549 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -147.578 Dist. restrs. and SS energy: 30.434 (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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1913.484057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.484057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.347432 (E_RNA) where: Base-Base interactions energy: -1286.358 where: short stacking energy: -508.044 Base-Backbone interact. energy: 10.837 local terms energy: -665.826065 where: bonds (distance) C4'-P energy: -138.558 bonds (distance) P-C4' energy: -143.677 flat angles C4'-P-C4' energy: -154.579 flat angles P-C4'-P energy: -110.627 tors. eta vs tors. theta energy: -118.386 Dist. restrs. and SS energy: 27.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -3104.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.092896 (E_RNA) where: Base-Base interactions energy: -2132.514 where: short stacking energy: -883.957 Base-Backbone interact. energy: -5.271 local terms energy: -976.308434 where: bonds (distance) C4'-P energy: -172.341 bonds (distance) P-C4' energy: -182.350 flat angles C4'-P-C4' energy: -211.266 flat angles P-C4'-P energy: -137.124 tors. eta vs tors. theta energy: -273.227 Dist. restrs. and SS energy: 9.234 (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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2860.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.573816 (E_RNA) where: Base-Base interactions energy: -1918.889 where: short stacking energy: -808.196 Base-Backbone interact. energy: -4.472 local terms energy: -946.212155 where: bonds (distance) C4'-P energy: -186.263 bonds (distance) P-C4' energy: -183.518 flat angles C4'-P-C4' energy: -196.146 flat angles P-C4'-P energy: -128.592 tors. eta vs tors. theta energy: -251.693 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2800.028742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.028742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.442961 (E_RNA) where: Base-Base interactions energy: -1893.024 where: short stacking energy: -788.993 Base-Backbone interact. energy: 2.208 local terms energy: -913.627306 where: bonds (distance) C4'-P energy: -176.223 bonds (distance) P-C4' energy: -176.987 flat angles C4'-P-C4' energy: -179.705 flat angles P-C4'-P energy: -129.259 tors. eta vs tors. theta energy: -251.453 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2698.298915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.298915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.986884 (E_RNA) where: Base-Base interactions energy: -1825.949 where: short stacking energy: -748.790 Base-Backbone interact. energy: 3.168 local terms energy: -898.205786 where: bonds (distance) C4'-P energy: -168.742 bonds (distance) P-C4' energy: -173.830 flat angles C4'-P-C4' energy: -207.091 flat angles P-C4'-P energy: -110.438 tors. eta vs tors. theta energy: -238.105 Dist. restrs. and SS energy: 22.688 (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: 34 Temperature: 1.100000 Total energy: -2500.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.477661 (E_RNA) where: Base-Base interactions energy: -1700.483 where: short stacking energy: -696.255 Base-Backbone interact. energy: -4.957 local terms energy: -811.036766 where: bonds (distance) C4'-P energy: -152.100 bonds (distance) P-C4' energy: -148.522 flat angles C4'-P-C4' energy: -186.226 flat angles P-C4'-P energy: -101.382 tors. eta vs tors. theta energy: -222.807 Dist. restrs. and SS energy: 16.221 (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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2352.632048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.632048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.908188 (E_RNA) where: Base-Base interactions energy: -1573.956 where: short stacking energy: -618.678 Base-Backbone interact. energy: -0.265 local terms energy: -805.687932 where: bonds (distance) C4'-P energy: -161.135 bonds (distance) P-C4' energy: -161.417 flat angles C4'-P-C4' energy: -186.860 flat angles P-C4'-P energy: -114.381 tors. eta vs tors. theta energy: -181.894 Dist. restrs. and SS energy: 27.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2249.057484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.057484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.054393 (E_RNA) where: Base-Base interactions energy: -1521.057 where: short stacking energy: -634.448 Base-Backbone interact. energy: -3.002 local terms energy: -743.995287 where: bonds (distance) C4'-P energy: -153.469 bonds (distance) P-C4' energy: -141.713 flat angles C4'-P-C4' energy: -147.365 flat angles P-C4'-P energy: -108.251 tors. eta vs tors. theta energy: -193.197 Dist. restrs. and SS energy: 18.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2119.956599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.956599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.054010 (E_RNA) where: Base-Base interactions energy: -1450.919 where: short stacking energy: -597.104 Base-Backbone interact. energy: 5.359 local terms energy: -688.494881 where: bonds (distance) C4'-P energy: -146.906 bonds (distance) P-C4' energy: -152.622 flat angles C4'-P-C4' energy: -146.587 flat angles P-C4'-P energy: -83.794 tors. eta vs tors. theta energy: -158.585 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1935.008156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.008156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.747407 (E_RNA) where: Base-Base interactions energy: -1314.457 where: short stacking energy: -520.415 Base-Backbone interact. energy: -3.422 local terms energy: -652.868271 where: bonds (distance) C4'-P energy: -135.367 bonds (distance) P-C4' energy: -138.056 flat angles C4'-P-C4' energy: -157.670 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -136.997 Dist. restrs. and SS energy: 35.739 (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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1846.597523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.597523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.207022 (E_RNA) where: Base-Base interactions energy: -1270.478 where: short stacking energy: -498.151 Base-Backbone interact. energy: -0.674 local terms energy: -602.054634 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -141.856 flat angles C4'-P-C4' energy: -127.818 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -128.555 Dist. restrs. and SS energy: 26.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -3125.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.029390 (E_RNA) where: Base-Base interactions energy: -2167.176 where: short stacking energy: -880.087 Base-Backbone interact. energy: -3.888 local terms energy: -960.965131 where: bonds (distance) C4'-P energy: -156.813 bonds (distance) P-C4' energy: -178.393 flat angles C4'-P-C4' energy: -210.899 flat angles P-C4'-P energy: -136.152 tors. eta vs tors. theta energy: -278.708 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: 35 Temperature: 0.950000 Total energy: -2892.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.988196 (E_RNA) where: Base-Base interactions energy: -1957.386 where: short stacking energy: -833.322 Base-Backbone interact. energy: -1.572 local terms energy: -938.029825 where: bonds (distance) C4'-P energy: -170.477 bonds (distance) P-C4' energy: -175.125 flat angles C4'-P-C4' energy: -190.949 flat angles P-C4'-P energy: -134.809 tors. eta vs tors. theta energy: -266.670 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2792.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.949088 (E_RNA) where: Base-Base interactions energy: -1901.451 where: short stacking energy: -786.278 Base-Backbone interact. energy: -5.155 local terms energy: -888.343294 where: bonds (distance) C4'-P energy: -158.240 bonds (distance) P-C4' energy: -167.627 flat angles C4'-P-C4' energy: -191.942 flat angles P-C4'-P energy: -123.936 tors. eta vs tors. theta energy: -246.599 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2733.513061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.513061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.316027 (E_RNA) where: Base-Base interactions energy: -1868.239 where: short stacking energy: -804.239 Base-Backbone interact. energy: -0.094 local terms energy: -888.983104 where: bonds (distance) C4'-P energy: -167.495 bonds (distance) P-C4' energy: -155.856 flat angles C4'-P-C4' energy: -197.827 flat angles P-C4'-P energy: -128.291 tors. eta vs tors. theta energy: -239.514 Dist. restrs. and SS energy: 23.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2523.298135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.298135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.812216 (E_RNA) where: Base-Base interactions energy: -1727.026 where: short stacking energy: -688.587 Base-Backbone interact. energy: -1.924 local terms energy: -805.861561 where: bonds (distance) C4'-P energy: -131.275 bonds (distance) P-C4' energy: -164.967 flat angles C4'-P-C4' energy: -179.466 flat angles P-C4'-P energy: -119.493 tors. eta vs tors. theta energy: -210.660 Dist. restrs. and SS energy: 11.514 (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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2395.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.293346 (E_RNA) where: Base-Base interactions energy: -1612.823 where: short stacking energy: -659.006 Base-Backbone interact. energy: -1.416 local terms energy: -804.053670 where: bonds (distance) C4'-P energy: -173.399 bonds (distance) P-C4' energy: -169.968 flat angles C4'-P-C4' energy: -156.267 flat angles P-C4'-P energy: -109.673 tors. eta vs tors. theta energy: -194.747 Dist. restrs. and SS energy: 22.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2208.770683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.770683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.910195 (E_RNA) where: Base-Base interactions energy: -1458.980 where: short stacking energy: -588.874 Base-Backbone interact. energy: 4.285 local terms energy: -770.215782 where: bonds (distance) C4'-P energy: -150.122 bonds (distance) P-C4' energy: -159.295 flat angles C4'-P-C4' energy: -191.688 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -167.428 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2171.261300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.261300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.806164 (E_RNA) where: Base-Base interactions energy: -1470.673 where: short stacking energy: -592.664 Base-Backbone interact. energy: -3.772 local terms energy: -707.361460 where: bonds (distance) C4'-P energy: -152.856 bonds (distance) P-C4' energy: -151.774 flat angles C4'-P-C4' energy: -151.648 flat angles P-C4'-P energy: -85.644 tors. eta vs tors. theta energy: -165.439 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1924.098809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.098809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.628704 (E_RNA) where: Base-Base interactions energy: -1242.526 where: short stacking energy: -524.171 Base-Backbone interact. energy: 2.139 local terms energy: -719.241309 where: bonds (distance) C4'-P energy: -147.150 bonds (distance) P-C4' energy: -160.383 flat angles C4'-P-C4' energy: -168.110 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -146.836 Dist. restrs. and SS energy: 35.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1912.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.524746 (E_RNA) where: Base-Base interactions energy: -1328.802 where: short stacking energy: -519.258 Base-Backbone interact. energy: 2.532 local terms energy: -602.254521 where: bonds (distance) C4'-P energy: -137.689 bonds (distance) P-C4' energy: -136.883 flat angles C4'-P-C4' energy: -133.196 flat angles P-C4'-P energy: -74.165 tors. eta vs tors. theta energy: -120.321 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -3074.005042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.005042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.205349 (E_RNA) where: Base-Base interactions energy: -2093.492 where: short stacking energy: -851.831 Base-Backbone interact. energy: -5.597 local terms energy: -981.116376 where: bonds (distance) C4'-P energy: -180.442 bonds (distance) P-C4' energy: -187.069 flat angles C4'-P-C4' energy: -209.529 flat angles P-C4'-P energy: -132.332 tors. eta vs tors. theta energy: -271.745 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2946.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.988012 (E_RNA) where: Base-Base interactions energy: -2003.155 where: short stacking energy: -811.447 Base-Backbone interact. energy: 3.209 local terms energy: -951.042135 where: bonds (distance) C4'-P energy: -156.132 bonds (distance) P-C4' energy: -182.944 flat angles C4'-P-C4' energy: -204.623 flat angles P-C4'-P energy: -144.259 tors. eta vs tors. theta energy: -263.084 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2846.863778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.058336 (E_RNA) where: Base-Base interactions energy: -1922.947 where: short stacking energy: -808.507 Base-Backbone interact. energy: -3.075 local terms energy: -926.036238 where: bonds (distance) C4'-P energy: -186.414 bonds (distance) P-C4' energy: -177.717 flat angles C4'-P-C4' energy: -189.992 flat angles P-C4'-P energy: -103.149 tors. eta vs tors. theta energy: -268.764 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2787.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.909479 (E_RNA) where: Base-Base interactions energy: -1914.838 where: short stacking energy: -788.639 Base-Backbone interact. energy: -1.449 local terms energy: -898.622391 where: bonds (distance) C4'-P energy: -158.957 bonds (distance) P-C4' energy: -157.078 flat angles C4'-P-C4' energy: -182.070 flat angles P-C4'-P energy: -131.416 tors. eta vs tors. theta energy: -269.102 Dist. restrs. and SS energy: 27.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2537.505515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.664549 (E_RNA) where: Base-Base interactions energy: -1738.809 where: short stacking energy: -688.826 Base-Backbone interact. energy: -0.246 local terms energy: -811.609481 where: bonds (distance) C4'-P energy: -160.601 bonds (distance) P-C4' energy: -160.095 flat angles C4'-P-C4' energy: -180.941 flat angles P-C4'-P energy: -103.746 tors. eta vs tors. theta energy: -206.227 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2386.862268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.862268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.121723 (E_RNA) where: Base-Base interactions energy: -1639.322 where: short stacking energy: -651.776 Base-Backbone interact. energy: -4.127 local terms energy: -759.673119 where: bonds (distance) C4'-P energy: -144.672 bonds (distance) P-C4' energy: -167.158 flat angles C4'-P-C4' energy: -166.747 flat angles P-C4'-P energy: -100.125 tors. eta vs tors. theta energy: -180.971 Dist. restrs. and SS energy: 16.259 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2248.291341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.291341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.437679 (E_RNA) where: Base-Base interactions energy: -1511.683 where: short stacking energy: -613.315 Base-Backbone interact. energy: 0.220 local terms energy: -752.974138 where: bonds (distance) C4'-P energy: -147.206 bonds (distance) P-C4' energy: -160.276 flat angles C4'-P-C4' energy: -178.032 flat angles P-C4'-P energy: -97.776 tors. eta vs tors. theta energy: -169.685 Dist. restrs. and SS energy: 16.146 (S_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: 36 Temperature: 1.250000 Total energy: -2142.062285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.062285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.169961 (E_RNA) where: Base-Base interactions energy: -1464.223 where: short stacking energy: -583.407 Base-Backbone interact. energy: 6.729 local terms energy: -702.676434 where: bonds (distance) C4'-P energy: -126.235 bonds (distance) P-C4' energy: -154.547 flat angles C4'-P-C4' energy: -170.901 flat angles P-C4'-P energy: -82.883 tors. eta vs tors. theta energy: -168.111 Dist. restrs. and SS energy: 18.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2008.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.002967 (E_RNA) where: Base-Base interactions energy: -1360.120 where: short stacking energy: -522.701 Base-Backbone interact. energy: -4.562 local terms energy: -664.321241 where: bonds (distance) C4'-P energy: -141.481 bonds (distance) P-C4' energy: -131.988 flat angles C4'-P-C4' energy: -151.118 flat angles P-C4'-P energy: -107.126 tors. eta vs tors. theta energy: -132.608 Dist. restrs. and SS energy: 20.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1882.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.064092 (E_RNA) where: Base-Base interactions energy: -1262.981 where: short stacking energy: -504.177 Base-Backbone interact. energy: 1.697 local terms energy: -647.779899 where: bonds (distance) C4'-P energy: -144.793 bonds (distance) P-C4' energy: -132.468 flat angles C4'-P-C4' energy: -125.114 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -144.548 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: 37 Temperature: 0.900000 Total energy: -3068.299166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.299166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.980813 (E_RNA) where: Base-Base interactions energy: -2084.976 where: short stacking energy: -889.769 Base-Backbone interact. energy: -5.037 local terms energy: -984.967510 where: bonds (distance) C4'-P energy: -167.269 bonds (distance) P-C4' energy: -185.471 flat angles C4'-P-C4' energy: -205.479 flat angles P-C4'-P energy: -146.781 tors. eta vs tors. theta energy: -279.967 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2971.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.662248 (E_RNA) where: Base-Base interactions energy: -2038.965 where: short stacking energy: -849.972 Base-Backbone interact. energy: -6.820 local terms energy: -931.878011 where: bonds (distance) C4'-P energy: -186.019 bonds (distance) P-C4' energy: -175.486 flat angles C4'-P-C4' energy: -209.943 flat angles P-C4'-P energy: -109.566 tors. eta vs tors. theta energy: -250.864 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2946.868736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.868736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.252511 (E_RNA) where: Base-Base interactions energy: -1989.110 where: short stacking energy: -826.665 Base-Backbone interact. energy: 0.259 local terms energy: -967.401405 where: bonds (distance) C4'-P energy: -172.177 bonds (distance) P-C4' energy: -170.957 flat angles C4'-P-C4' energy: -204.527 flat angles P-C4'-P energy: -147.651 tors. eta vs tors. theta energy: -272.091 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2798.956025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.956025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.122081 (E_RNA) where: Base-Base interactions energy: -1934.190 where: short stacking energy: -826.064 Base-Backbone interact. energy: -3.615 local terms energy: -878.317001 where: bonds (distance) C4'-P energy: -162.668 bonds (distance) P-C4' energy: -154.353 flat angles C4'-P-C4' energy: -190.545 flat angles P-C4'-P energy: -117.251 tors. eta vs tors. theta energy: -253.500 Dist. restrs. and SS energy: 17.166 (S_DIST_RNA) chem. 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: -2465.489721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.489721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.426432 (E_RNA) where: Base-Base interactions energy: -1682.116 where: short stacking energy: -696.484 Base-Backbone interact. energy: 3.110 local terms energy: -809.420094 where: bonds (distance) C4'-P energy: -159.594 bonds (distance) P-C4' energy: -153.982 flat angles C4'-P-C4' energy: -168.789 flat angles P-C4'-P energy: -108.846 tors. eta vs tors. theta energy: -218.209 Dist. restrs. and SS energy: 22.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2433.937076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.937076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.928780 (E_RNA) where: Base-Base interactions energy: -1693.418 where: short stacking energy: -660.987 Base-Backbone interact. energy: -4.425 local terms energy: -758.084982 where: bonds (distance) C4'-P energy: -159.499 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -151.831 flat angles P-C4'-P energy: -103.461 tors. eta vs tors. theta energy: -196.960 Dist. restrs. and SS energy: 21.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2241.453889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.453889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.070030 (E_RNA) where: Base-Base interactions energy: -1489.441 where: short stacking energy: -568.333 Base-Backbone interact. energy: -2.022 local terms energy: -762.607232 where: bonds (distance) C4'-P energy: -132.225 bonds (distance) P-C4' energy: -158.868 flat angles C4'-P-C4' energy: -172.210 flat angles P-C4'-P energy: -117.214 tors. eta vs tors. theta energy: -182.091 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2128.832692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.832692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.970087 (E_RNA) where: Base-Base interactions energy: -1394.070 where: short stacking energy: -580.699 Base-Backbone interact. energy: 5.137 local terms energy: -755.037287 where: bonds (distance) C4'-P energy: -139.831 bonds (distance) P-C4' energy: -158.425 flat angles C4'-P-C4' energy: -175.751 flat angles P-C4'-P energy: -110.921 tors. eta vs tors. theta energy: -170.109 Dist. restrs. and SS energy: 15.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1966.243428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.243428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.862133 (E_RNA) where: Base-Base interactions energy: -1327.078 where: short stacking energy: -510.753 Base-Backbone interact. energy: -2.374 local terms energy: -665.410174 where: bonds (distance) C4'-P energy: -138.049 bonds (distance) P-C4' energy: -149.220 flat angles C4'-P-C4' energy: -156.963 flat angles P-C4'-P energy: -88.745 tors. eta vs tors. theta energy: -132.433 Dist. restrs. and SS energy: 28.619 (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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1827.890574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.890574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.258257 (E_RNA) where: Base-Base interactions energy: -1238.898 where: short stacking energy: -465.135 Base-Backbone interact. energy: 1.093 local terms energy: -627.453361 where: bonds (distance) C4'-P energy: -115.752 bonds (distance) P-C4' energy: -162.918 flat angles C4'-P-C4' energy: -133.413 flat angles P-C4'-P energy: -79.521 tors. eta vs tors. theta energy: -135.850 Dist. restrs. and SS energy: 37.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -3068.894374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.894374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.079695 (E_RNA) where: Base-Base interactions energy: -2082.096 where: short stacking energy: -861.601 Base-Backbone interact. energy: -2.574 local terms energy: -989.409717 where: bonds (distance) C4'-P energy: -179.777 bonds (distance) P-C4' energy: -197.408 flat angles C4'-P-C4' energy: -219.038 flat angles P-C4'-P energy: -124.032 tors. eta vs tors. theta energy: -269.155 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2939.782608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.782608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.947789 (E_RNA) where: Base-Base interactions energy: -2015.959 where: short stacking energy: -831.206 Base-Backbone interact. energy: 3.913 local terms energy: -934.901672 where: bonds (distance) C4'-P energy: -165.297 bonds (distance) P-C4' energy: -185.742 flat angles C4'-P-C4' energy: -198.897 flat angles P-C4'-P energy: -120.886 tors. eta vs tors. theta energy: -264.079 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2844.676405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.676405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.150847 (E_RNA) where: Base-Base interactions energy: -1931.828 where: short stacking energy: -798.546 Base-Backbone interact. energy: -0.491 local terms energy: -920.831963 where: bonds (distance) C4'-P energy: -151.695 bonds (distance) P-C4' energy: -186.207 flat angles C4'-P-C4' energy: -187.143 flat angles P-C4'-P energy: -141.592 tors. eta vs tors. theta energy: -254.195 Dist. restrs. and SS energy: 8.474 (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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2699.524772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.524772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.192386 (E_RNA) where: Base-Base interactions energy: -1841.243 where: short stacking energy: -751.568 Base-Backbone interact. energy: 1.051 local terms energy: -887.000243 where: bonds (distance) C4'-P energy: -180.608 bonds (distance) P-C4' energy: -173.893 flat angles C4'-P-C4' energy: -184.293 flat angles P-C4'-P energy: -116.096 tors. eta vs tors. theta energy: -232.109 Dist. restrs. and SS energy: 27.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2442.881368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.881368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.627279 (E_RNA) where: Base-Base interactions energy: -1685.385 where: short stacking energy: -683.380 Base-Backbone interact. energy: -0.846 local terms energy: -773.395525 where: bonds (distance) C4'-P energy: -158.643 bonds (distance) P-C4' energy: -154.351 flat angles C4'-P-C4' energy: -163.442 flat angles P-C4'-P energy: -92.131 tors. eta vs tors. theta energy: -204.828 Dist. restrs. and SS energy: 16.746 (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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2456.343734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.343734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.137789 (E_RNA) where: Base-Base interactions energy: -1643.650 where: short stacking energy: -675.908 Base-Backbone interact. energy: -1.071 local terms energy: -834.416430 where: bonds (distance) C4'-P energy: -155.807 bonds (distance) P-C4' energy: -160.796 flat angles C4'-P-C4' energy: -185.894 flat angles P-C4'-P energy: -99.043 tors. eta vs tors. theta energy: -232.877 Dist. restrs. and SS energy: 22.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2252.491944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.491944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.408288 (E_RNA) where: Base-Base interactions energy: -1533.195 where: short stacking energy: -603.738 Base-Backbone interact. energy: -1.394 local terms energy: -737.819612 where: bonds (distance) C4'-P energy: -143.850 bonds (distance) P-C4' energy: -140.732 flat angles C4'-P-C4' energy: -173.036 flat angles P-C4'-P energy: -116.457 tors. eta vs tors. theta energy: -163.745 Dist. restrs. and SS energy: 19.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2123.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.104553 (E_RNA) where: Base-Base interactions energy: -1433.476 where: short stacking energy: -571.731 Base-Backbone interact. energy: -2.181 local terms energy: -704.447497 where: bonds (distance) C4'-P energy: -130.169 bonds (distance) P-C4' energy: -156.350 flat angles C4'-P-C4' energy: -156.752 flat angles P-C4'-P energy: -106.649 tors. eta vs tors. theta energy: -154.527 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1970.545312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.763905 (E_RNA) where: Base-Base interactions energy: -1346.817 where: short stacking energy: -550.166 Base-Backbone interact. energy: -6.602 local terms energy: -640.344967 where: bonds (distance) C4'-P energy: -126.915 bonds (distance) P-C4' energy: -136.962 flat angles C4'-P-C4' energy: -144.179 flat angles P-C4'-P energy: -87.547 tors. eta vs tors. theta energy: -144.741 Dist. restrs. and SS energy: 23.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1854.354078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.354078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.379904 (E_RNA) where: Base-Base interactions energy: -1293.917 where: short stacking energy: -490.920 Base-Backbone interact. energy: 10.579 local terms energy: -598.041235 where: bonds (distance) C4'-P energy: -127.923 bonds (distance) P-C4' energy: -150.578 flat angles C4'-P-C4' energy: -122.685 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -123.728 Dist. restrs. and SS energy: 27.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -3104.203738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.203738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.543019 (E_RNA) where: Base-Base interactions energy: -2133.059 where: short stacking energy: -883.578 Base-Backbone interact. energy: -2.261 local terms energy: -973.222714 where: bonds (distance) C4'-P energy: -189.720 bonds (distance) P-C4' energy: -185.555 flat angles C4'-P-C4' energy: -197.100 flat angles P-C4'-P energy: -115.408 tors. eta vs tors. theta energy: -285.440 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2900.343005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.343005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.386159 (E_RNA) where: Base-Base interactions energy: -1956.914 where: short stacking energy: -820.038 Base-Backbone interact. energy: 1.270 local terms energy: -950.741470 where: bonds (distance) C4'-P energy: -186.699 bonds (distance) P-C4' energy: -187.933 flat angles C4'-P-C4' energy: -200.493 flat angles P-C4'-P energy: -118.708 tors. eta vs tors. theta energy: -256.908 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2916.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.529087 (E_RNA) where: Base-Base interactions energy: -1964.576 where: short stacking energy: -858.835 Base-Backbone interact. energy: -2.826 local terms energy: -953.127732 where: bonds (distance) C4'-P energy: -178.398 bonds (distance) P-C4' energy: -164.745 flat angles C4'-P-C4' energy: -203.498 flat angles P-C4'-P energy: -130.751 tors. eta vs tors. theta energy: -275.736 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2728.942840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.942840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.568518 (E_RNA) where: Base-Base interactions energy: -1858.290 where: short stacking energy: -785.400 Base-Backbone interact. energy: -3.432 local terms energy: -884.846479 where: bonds (distance) C4'-P energy: -156.286 bonds (distance) P-C4' energy: -172.783 flat angles C4'-P-C4' energy: -191.471 flat angles P-C4'-P energy: -113.034 tors. eta vs tors. theta energy: -251.273 Dist. restrs. and SS energy: 17.626 (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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2508.213147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.213147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.987129 (E_RNA) where: Base-Base interactions energy: -1692.677 where: short stacking energy: -675.222 Base-Backbone interact. energy: -1.494 local terms energy: -821.816103 where: bonds (distance) C4'-P energy: -147.217 bonds (distance) P-C4' energy: -176.132 flat angles C4'-P-C4' energy: -175.325 flat angles P-C4'-P energy: -116.154 tors. eta vs tors. theta energy: -206.988 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2423.741401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.741401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.557590 (E_RNA) where: Base-Base interactions energy: -1623.035 where: short stacking energy: -677.445 Base-Backbone interact. energy: -2.844 local terms energy: -816.678495 where: bonds (distance) C4'-P energy: -150.219 bonds (distance) P-C4' energy: -171.067 flat angles C4'-P-C4' energy: -183.051 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -211.367 Dist. restrs. and SS energy: 18.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2336.894088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.894088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.772508 (E_RNA) where: Base-Base interactions energy: -1586.421 where: short stacking energy: -638.409 Base-Backbone interact. energy: -3.784 local terms energy: -759.567384 where: bonds (distance) C4'-P energy: -154.469 bonds (distance) P-C4' energy: -156.396 flat angles C4'-P-C4' energy: -169.387 flat angles P-C4'-P energy: -92.614 tors. eta vs tors. theta energy: -186.702 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2123.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.966255 (E_RNA) where: Base-Base interactions energy: -1443.299 where: short stacking energy: -561.554 Base-Backbone interact. energy: 3.355 local terms energy: -697.022208 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -140.305 flat angles C4'-P-C4' energy: -150.621 flat angles P-C4'-P energy: -108.883 tors. eta vs tors. theta energy: -161.027 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1943.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.968309 (E_RNA) where: Base-Base interactions energy: -1343.168 where: short stacking energy: -533.091 Base-Backbone interact. energy: -0.494 local terms energy: -630.306314 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -151.501 flat angles C4'-P-C4' energy: -134.993 flat angles P-C4'-P energy: -90.291 tors. eta vs tors. theta energy: -125.639 Dist. restrs. and SS energy: 30.286 (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: 39 Temperature: 1.350000 Total energy: -1827.112187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.338029 (E_RNA) where: Base-Base interactions energy: -1244.716 where: short stacking energy: -500.317 Base-Backbone interact. energy: 0.851 local terms energy: -616.473272 where: bonds (distance) C4'-P energy: -135.738 bonds (distance) P-C4' energy: -144.038 flat angles C4'-P-C4' energy: -118.944 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -135.573 Dist. restrs. and SS energy: 33.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -3113.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.212430 (E_RNA) where: Base-Base interactions energy: -2136.499 where: short stacking energy: -864.343 Base-Backbone interact. energy: -3.791 local terms energy: -978.922239 where: bonds (distance) C4'-P energy: -188.689 bonds (distance) P-C4' energy: -177.563 flat angles C4'-P-C4' energy: -211.246 flat angles P-C4'-P energy: -122.279 tors. eta vs tors. theta energy: -279.146 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2876.175579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.175579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.504138 (E_RNA) where: Base-Base interactions energy: -1925.461 where: short stacking energy: -801.383 Base-Backbone interact. energy: 0.670 local terms energy: -961.712615 where: bonds (distance) C4'-P energy: -183.424 bonds (distance) P-C4' energy: -172.339 flat angles C4'-P-C4' energy: -200.375 flat angles P-C4'-P energy: -149.735 tors. eta vs tors. theta energy: -255.840 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2893.939845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.939845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.697780 (E_RNA) where: Base-Base interactions energy: -1957.828 where: short stacking energy: -819.456 Base-Backbone interact. energy: -6.325 local terms energy: -932.545245 where: bonds (distance) C4'-P energy: -179.596 bonds (distance) P-C4' energy: -161.650 flat angles C4'-P-C4' energy: -197.041 flat angles P-C4'-P energy: -126.636 tors. eta vs tors. theta energy: -267.623 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2758.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.796053 (E_RNA) where: Base-Base interactions energy: -1899.852 where: short stacking energy: -802.049 Base-Backbone interact. energy: 2.594 local terms energy: -877.538125 where: bonds (distance) C4'-P energy: -156.911 bonds (distance) P-C4' energy: -159.919 flat angles C4'-P-C4' energy: -177.314 flat angles P-C4'-P energy: -129.664 tors. eta vs tors. theta energy: -253.731 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2524.189951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.189951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.612564 (E_RNA) where: Base-Base interactions energy: -1731.838 where: short stacking energy: -668.741 Base-Backbone interact. energy: -3.353 local terms energy: -801.421955 where: bonds (distance) C4'-P energy: -150.332 bonds (distance) P-C4' energy: -164.403 flat angles C4'-P-C4' energy: -178.016 flat angles P-C4'-P energy: -109.068 tors. eta vs tors. theta energy: -199.603 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2398.605737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.605737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.210104 (E_RNA) where: Base-Base interactions energy: -1614.567 where: short stacking energy: -656.587 Base-Backbone interact. energy: -1.442 local terms energy: -803.201232 where: bonds (distance) C4'-P energy: -177.151 bonds (distance) P-C4' energy: -171.369 flat angles C4'-P-C4' energy: -145.718 flat angles P-C4'-P energy: -100.494 tors. eta vs tors. theta energy: -208.469 Dist. restrs. and SS energy: 20.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2346.571985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.571985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.842009 (E_RNA) where: Base-Base interactions energy: -1604.675 where: short stacking energy: -661.918 Base-Backbone interact. energy: -3.374 local terms energy: -751.792901 where: bonds (distance) C4'-P energy: -148.186 bonds (distance) P-C4' energy: -166.447 flat angles C4'-P-C4' energy: -155.703 flat angles P-C4'-P energy: -81.280 tors. eta vs tors. theta energy: -200.177 Dist. restrs. and SS energy: 13.270 (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: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2157.916271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.916271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.482796 (E_RNA) where: Base-Base interactions energy: -1471.574 where: short stacking energy: -614.049 Base-Backbone interact. energy: -0.721 local terms energy: -699.188237 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -163.587 flat angles C4'-P-C4' energy: -161.343 flat angles P-C4'-P energy: -89.671 tors. eta vs tors. theta energy: -171.497 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1968.143189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.143189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.121846 (E_RNA) where: Base-Base interactions energy: -1362.132 where: short stacking energy: -517.094 Base-Backbone interact. energy: -3.492 local terms energy: -630.497736 where: bonds (distance) C4'-P energy: -122.967 bonds (distance) P-C4' energy: -146.708 flat angles C4'-P-C4' energy: -149.449 flat angles P-C4'-P energy: -88.983 tors. eta vs tors. theta energy: -122.392 Dist. restrs. and SS energy: 27.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1798.692722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.692722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.994065 (E_RNA) where: Base-Base interactions energy: -1182.591 where: short stacking energy: -473.655 Base-Backbone interact. energy: 1.582 local terms energy: -652.985602 where: bonds (distance) C4'-P energy: -147.464 bonds (distance) P-C4' energy: -144.779 flat angles C4'-P-C4' energy: -143.376 flat angles P-C4'-P energy: -100.512 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 35.301 (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: 41 Temperature: 0.900000 Total energy: -3080.730502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.730502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.910821 (E_RNA) where: Base-Base interactions energy: -2121.948 where: short stacking energy: -880.172 Base-Backbone interact. energy: -2.755 local terms energy: -961.207291 where: bonds (distance) C4'-P energy: -166.752 bonds (distance) P-C4' energy: -182.648 flat angles C4'-P-C4' energy: -197.661 flat angles P-C4'-P energy: -133.457 tors. eta vs tors. theta energy: -280.690 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2953.400581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.208605 (E_RNA) where: Base-Base interactions energy: -1985.138 where: short stacking energy: -852.829 Base-Backbone interact. energy: -2.178 local terms energy: -968.892187 where: bonds (distance) C4'-P energy: -159.298 bonds (distance) P-C4' energy: -192.051 flat angles C4'-P-C4' energy: -200.351 flat angles P-C4'-P energy: -123.565 tors. eta vs tors. theta energy: -293.626 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2847.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.548691 (E_RNA) where: Base-Base interactions energy: -1933.152 where: short stacking energy: -812.038 Base-Backbone interact. energy: -1.039 local terms energy: -926.358177 where: bonds (distance) C4'-P energy: -190.417 bonds (distance) P-C4' energy: -147.619 flat angles C4'-P-C4' energy: -198.687 flat angles P-C4'-P energy: -140.861 tors. eta vs tors. theta energy: -248.774 Dist. restrs. and SS energy: 12.620 (S_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: 41 Temperature: 1.050000 Total energy: -2746.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.289876 (E_RNA) where: Base-Base interactions energy: -1843.032 where: short stacking energy: -785.948 Base-Backbone interact. energy: -3.614 local terms energy: -914.644278 where: bonds (distance) C4'-P energy: -161.673 bonds (distance) P-C4' energy: -166.697 flat angles C4'-P-C4' energy: -191.880 flat angles P-C4'-P energy: -129.885 tors. eta vs tors. theta energy: -264.509 Dist. restrs. and SS energy: 14.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2554.180177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.180177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.215408 (E_RNA) where: Base-Base interactions energy: -1772.770 where: short stacking energy: -696.856 Base-Backbone interact. energy: 1.009 local terms energy: -800.454184 where: bonds (distance) C4'-P energy: -154.850 bonds (distance) P-C4' energy: -151.360 flat angles C4'-P-C4' energy: -177.471 flat angles P-C4'-P energy: -94.942 tors. eta vs tors. theta energy: -221.831 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2450.913002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.913002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.206383 (E_RNA) where: Base-Base interactions energy: -1634.142 where: short stacking energy: -669.170 Base-Backbone interact. energy: -0.300 local terms energy: -835.764074 where: bonds (distance) C4'-P energy: -157.765 bonds (distance) P-C4' energy: -167.609 flat angles C4'-P-C4' energy: -187.866 flat angles P-C4'-P energy: -117.262 tors. eta vs tors. theta energy: -205.262 Dist. restrs. and SS energy: 19.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2346.869362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.869362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.207888 (E_RNA) where: Base-Base interactions energy: -1614.267 where: short stacking energy: -653.174 Base-Backbone interact. energy: -0.712 local terms energy: -744.228397 where: bonds (distance) C4'-P energy: -126.809 bonds (distance) P-C4' energy: -151.440 flat angles C4'-P-C4' energy: -164.039 flat angles P-C4'-P energy: -110.809 tors. eta vs tors. theta energy: -191.131 Dist. restrs. and SS energy: 12.339 (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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2123.124550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.124550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.856746 (E_RNA) where: Base-Base interactions energy: -1439.643 where: short stacking energy: -604.743 Base-Backbone interact. energy: 4.387 local terms energy: -702.600629 where: bonds (distance) C4'-P energy: -133.755 bonds (distance) P-C4' energy: -137.373 flat angles C4'-P-C4' energy: -155.479 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -173.016 Dist. restrs. and SS energy: 14.732 (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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2014.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.696418 (E_RNA) where: Base-Base interactions energy: -1350.298 where: short stacking energy: -533.121 Base-Backbone interact. energy: -0.365 local terms energy: -687.033658 where: bonds (distance) C4'-P energy: -152.200 bonds (distance) P-C4' energy: -154.499 flat angles C4'-P-C4' energy: -159.933 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -140.667 Dist. restrs. and SS energy: 23.106 (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: 41 Temperature: 1.350000 Total energy: -1761.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.278803 (E_RNA) where: Base-Base interactions energy: -1196.673 where: short stacking energy: -449.904 Base-Backbone interact. energy: 0.042 local terms energy: -601.648422 where: bonds (distance) C4'-P energy: -126.797 bonds (distance) P-C4' energy: -124.655 flat angles C4'-P-C4' energy: -166.248 flat angles P-C4'-P energy: -69.469 tors. eta vs tors. theta energy: -114.480 Dist. restrs. and SS energy: 37.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -3107.798853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.798853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.058670 (E_RNA) where: Base-Base interactions energy: -2103.638 where: short stacking energy: -879.989 Base-Backbone interact. energy: 0.276 local terms energy: -1012.695914 where: bonds (distance) C4'-P energy: -191.602 bonds (distance) P-C4' energy: -185.640 flat angles C4'-P-C4' energy: -209.350 flat angles P-C4'-P energy: -139.897 tors. eta vs tors. theta energy: -286.206 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2950.546343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.546343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.935807 (E_RNA) where: Base-Base interactions energy: -2002.105 where: short stacking energy: -857.179 Base-Backbone interact. energy: -4.607 local terms energy: -947.224450 where: bonds (distance) C4'-P energy: -173.369 bonds (distance) P-C4' energy: -169.167 flat angles C4'-P-C4' energy: -200.263 flat angles P-C4'-P energy: -135.482 tors. eta vs tors. theta energy: -268.943 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2832.864400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.864400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.346601 (E_RNA) where: Base-Base interactions energy: -1918.735 where: short stacking energy: -819.282 Base-Backbone interact. energy: -2.760 local terms energy: -918.851165 where: bonds (distance) C4'-P energy: -176.807 bonds (distance) P-C4' energy: -178.298 flat angles C4'-P-C4' energy: -194.462 flat angles P-C4'-P energy: -101.724 tors. eta vs tors. theta energy: -267.560 Dist. restrs. and SS energy: 7.482 (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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2736.295761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.295761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.138532 (E_RNA) where: Base-Base interactions energy: -1867.901 where: short stacking energy: -755.211 Base-Backbone interact. energy: -0.800 local terms energy: -880.437757 where: bonds (distance) C4'-P energy: -163.650 bonds (distance) P-C4' energy: -167.894 flat angles C4'-P-C4' energy: -188.688 flat angles P-C4'-P energy: -123.659 tors. eta vs tors. theta energy: -236.547 Dist. restrs. and SS energy: 12.843 (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: 42 Temperature: 1.100000 Total energy: -2592.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.083961 (E_RNA) where: Base-Base interactions energy: -1760.004 where: short stacking energy: -711.452 Base-Backbone interact. energy: -1.132 local terms energy: -850.947194 where: bonds (distance) C4'-P energy: -158.045 bonds (distance) P-C4' energy: -168.968 flat angles C4'-P-C4' energy: -170.950 flat angles P-C4'-P energy: -141.884 tors. eta vs tors. theta energy: -211.100 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2400.679301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.906168 (E_RNA) where: Base-Base interactions energy: -1624.053 where: short stacking energy: -679.825 Base-Backbone interact. energy: 1.001 local terms energy: -802.853723 where: bonds (distance) C4'-P energy: -136.496 bonds (distance) P-C4' energy: -145.596 flat angles C4'-P-C4' energy: -183.647 flat angles P-C4'-P energy: -130.244 tors. eta vs tors. theta energy: -206.871 Dist. restrs. and SS energy: 25.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2272.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.810068 (E_RNA) where: Base-Base interactions energy: -1529.285 where: short stacking energy: -629.650 Base-Backbone interact. energy: -2.288 local terms energy: -758.237191 where: bonds (distance) C4'-P energy: -161.153 bonds (distance) P-C4' energy: -144.704 flat angles C4'-P-C4' energy: -163.505 flat angles P-C4'-P energy: -111.344 tors. eta vs tors. theta energy: -177.531 Dist. restrs. and SS energy: 17.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2159.916787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.916787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.429897 (E_RNA) where: Base-Base interactions energy: -1439.241 where: short stacking energy: -598.327 Base-Backbone interact. energy: -3.430 local terms energy: -730.759230 where: bonds (distance) C4'-P energy: -158.270 bonds (distance) P-C4' energy: -125.655 flat angles C4'-P-C4' energy: -166.287 flat angles P-C4'-P energy: -85.015 tors. eta vs tors. theta energy: -195.533 Dist. restrs. and SS energy: 13.513 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2060.178973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.178973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.184543 (E_RNA) where: Base-Base interactions energy: -1423.656 where: short stacking energy: -588.738 Base-Backbone interact. energy: -1.493 local terms energy: -665.036054 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -156.591 flat angles C4'-P-C4' energy: -137.146 flat angles P-C4'-P energy: -84.139 tors. eta vs tors. theta energy: -157.315 Dist. restrs. and SS energy: 30.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1680.911953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.911953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.912567 (E_RNA) where: Base-Base interactions energy: -1132.496 where: short stacking energy: -444.016 Base-Backbone interact. energy: 2.055 local terms energy: -584.471475 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -120.551 flat angles C4'-P-C4' energy: -149.066 flat angles P-C4'-P energy: -79.095 tors. eta vs tors. theta energy: -106.364 Dist. restrs. and SS energy: 34.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -3158.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.676734 (E_RNA) where: Base-Base interactions energy: -2133.645 where: short stacking energy: -891.006 Base-Backbone interact. energy: -3.292 local terms energy: -1027.739525 where: bonds (distance) C4'-P energy: -171.723 bonds (distance) P-C4' energy: -193.187 flat angles C4'-P-C4' energy: -222.696 flat angles P-C4'-P energy: -148.493 tors. eta vs tors. theta energy: -291.641 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2934.565219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.823693 (E_RNA) where: Base-Base interactions energy: -1991.883 where: short stacking energy: -837.770 Base-Backbone interact. energy: -2.802 local terms energy: -943.138697 where: bonds (distance) C4'-P energy: -166.230 bonds (distance) P-C4' energy: -170.425 flat angles C4'-P-C4' energy: -198.422 flat angles P-C4'-P energy: -131.868 tors. eta vs tors. theta energy: -276.195 Dist. restrs. and SS energy: 3.258 (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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2845.292187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.292187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.989997 (E_RNA) where: Base-Base interactions energy: -1942.256 where: short stacking energy: -774.996 Base-Backbone interact. energy: -0.160 local terms energy: -906.574007 where: bonds (distance) C4'-P energy: -165.832 bonds (distance) P-C4' energy: -173.745 flat angles C4'-P-C4' energy: -195.851 flat angles P-C4'-P energy: -126.421 tors. eta vs tors. theta energy: -244.724 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2779.842494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.842494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.265465 (E_RNA) where: Base-Base interactions energy: -1884.680 where: short stacking energy: -794.859 Base-Backbone interact. energy: 2.121 local terms energy: -909.706470 where: bonds (distance) C4'-P energy: -154.453 bonds (distance) P-C4' energy: -174.229 flat angles C4'-P-C4' energy: -207.114 flat angles P-C4'-P energy: -120.340 tors. eta vs tors. theta energy: -253.569 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2622.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.093442 (E_RNA) where: Base-Base interactions energy: -1811.811 where: short stacking energy: -739.764 Base-Backbone interact. energy: 0.669 local terms energy: -822.950895 where: bonds (distance) C4'-P energy: -155.703 bonds (distance) P-C4' energy: -135.058 flat angles C4'-P-C4' energy: -180.874 flat angles P-C4'-P energy: -130.836 tors. eta vs tors. theta energy: -220.480 Dist. restrs. and SS energy: 11.989 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2380.609944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.609944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.467156 (E_RNA) where: Base-Base interactions energy: -1630.442 where: short stacking energy: -672.819 Base-Backbone interact. energy: -2.384 local terms energy: -769.641201 where: bonds (distance) C4'-P energy: -145.668 bonds (distance) P-C4' energy: -157.519 flat angles C4'-P-C4' energy: -168.768 flat angles P-C4'-P energy: -96.227 tors. eta vs tors. theta energy: -201.458 Dist. restrs. and SS energy: 21.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2267.925014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.925014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.288520 (E_RNA) where: Base-Base interactions energy: -1541.389 where: short stacking energy: -640.352 Base-Backbone interact. energy: 0.245 local terms energy: -747.144910 where: bonds (distance) C4'-P energy: -153.424 bonds (distance) P-C4' energy: -151.668 flat angles C4'-P-C4' energy: -156.890 flat angles P-C4'-P energy: -108.764 tors. eta vs tors. theta energy: -176.400 Dist. restrs. and SS energy: 20.364 (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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2114.529794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.529794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.281188 (E_RNA) where: Base-Base interactions energy: -1439.115 where: short stacking energy: -581.192 Base-Backbone interact. energy: -1.973 local terms energy: -698.192693 where: bonds (distance) C4'-P energy: -134.796 bonds (distance) P-C4' energy: -148.254 flat angles C4'-P-C4' energy: -140.232 flat angles P-C4'-P energy: -105.844 tors. eta vs tors. theta energy: -169.067 Dist. restrs. and SS energy: 24.751 (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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1989.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.738985 (E_RNA) where: Base-Base interactions energy: -1318.915 where: short stacking energy: -530.723 Base-Backbone interact. energy: 2.740 local terms energy: -709.563362 where: bonds (distance) C4'-P energy: -157.841 bonds (distance) P-C4' energy: -142.991 flat angles C4'-P-C4' energy: -177.801 flat angles P-C4'-P energy: -83.166 tors. eta vs tors. theta energy: -147.765 Dist. restrs. and SS energy: 36.150 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1678.862597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.862597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.391228 (E_RNA) where: Base-Base interactions energy: -1141.424 where: short stacking energy: -473.650 Base-Backbone interact. energy: -5.280 local terms energy: -585.687059 where: bonds (distance) C4'-P energy: -116.625 bonds (distance) P-C4' energy: -126.692 flat angles C4'-P-C4' energy: -160.995 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -124.084 Dist. restrs. and SS energy: 53.529 (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: 44 Temperature: 0.900000 Total energy: -3129.455954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.455954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.458798 (E_RNA) where: Base-Base interactions energy: -2126.878 where: short stacking energy: -896.897 Base-Backbone interact. energy: -2.050 local terms energy: -1008.530329 where: bonds (distance) C4'-P energy: -202.147 bonds (distance) P-C4' energy: -168.970 flat angles C4'-P-C4' energy: -206.643 flat angles P-C4'-P energy: -128.309 tors. eta vs tors. theta energy: -302.462 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -3000.544429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.544429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.574968 (E_RNA) where: Base-Base interactions energy: -2047.585 where: short stacking energy: -873.130 Base-Backbone interact. energy: -1.089 local terms energy: -954.900712 where: bonds (distance) C4'-P energy: -169.692 bonds (distance) P-C4' energy: -183.492 flat angles C4'-P-C4' energy: -201.943 flat angles P-C4'-P energy: -141.147 tors. eta vs tors. theta energy: -258.627 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2831.852548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.852548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.449852 (E_RNA) where: Base-Base interactions energy: -1924.223 where: short stacking energy: -780.282 Base-Backbone interact. energy: -2.519 local terms energy: -914.707608 where: bonds (distance) C4'-P energy: -162.098 bonds (distance) P-C4' energy: -183.901 flat angles C4'-P-C4' energy: -189.386 flat angles P-C4'-P energy: -120.359 tors. eta vs tors. theta energy: -258.963 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2752.011817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.011817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.290042 (E_RNA) where: Base-Base interactions energy: -1881.927 where: short stacking energy: -785.876 Base-Backbone interact. energy: -1.341 local terms energy: -885.022052 where: bonds (distance) C4'-P energy: -159.370 bonds (distance) P-C4' energy: -167.264 flat angles C4'-P-C4' energy: -188.341 flat angles P-C4'-P energy: -110.279 tors. eta vs tors. theta energy: -259.768 Dist. restrs. and SS energy: 16.278 (S_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: 44 Temperature: 1.100000 Total energy: -2615.478346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.478346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.268910 (E_RNA) where: Base-Base interactions energy: -1810.918 where: short stacking energy: -721.189 Base-Backbone interact. energy: 4.638 local terms energy: -824.988552 where: bonds (distance) C4'-P energy: -160.607 bonds (distance) P-C4' energy: -154.587 flat angles C4'-P-C4' energy: -169.612 flat angles P-C4'-P energy: -116.436 tors. eta vs tors. theta energy: -223.747 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2462.262292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.262292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.525303 (E_RNA) where: Base-Base interactions energy: -1671.669 where: short stacking energy: -690.433 Base-Backbone interact. energy: 4.433 local terms energy: -811.289386 where: bonds (distance) C4'-P energy: -148.343 bonds (distance) P-C4' energy: -139.059 flat angles C4'-P-C4' energy: -188.888 flat angles P-C4'-P energy: -111.440 tors. eta vs tors. theta energy: -223.560 Dist. restrs. and SS energy: 16.263 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2321.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.331658 (E_RNA) where: Base-Base interactions energy: -1589.769 where: short stacking energy: -691.053 Base-Backbone interact. energy: -2.835 local terms energy: -747.727790 where: bonds (distance) C4'-P energy: -150.656 bonds (distance) P-C4' energy: -127.727 flat angles C4'-P-C4' energy: -182.197 flat angles P-C4'-P energy: -82.977 tors. eta vs tors. theta energy: -204.170 Dist. restrs. and SS energy: 18.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2135.735283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.735283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.759334 (E_RNA) where: Base-Base interactions energy: -1436.060 where: short stacking energy: -572.145 Base-Backbone interact. energy: -2.025 local terms energy: -713.674812 where: bonds (distance) C4'-P energy: -150.627 bonds (distance) P-C4' energy: -157.785 flat angles C4'-P-C4' energy: -154.614 flat angles P-C4'-P energy: -89.452 tors. eta vs tors. theta energy: -161.197 Dist. restrs. and SS energy: 16.024 (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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2037.002092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.002092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.095468 (E_RNA) where: Base-Base interactions energy: -1366.640 where: short stacking energy: -544.204 Base-Backbone interact. energy: 0.732 local terms energy: -700.187686 where: bonds (distance) C4'-P energy: -148.685 bonds (distance) P-C4' energy: -158.591 flat angles C4'-P-C4' energy: -154.296 flat angles P-C4'-P energy: -94.845 tors. eta vs tors. theta energy: -143.771 Dist. restrs. and SS energy: 29.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1778.083033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.083033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.000827 (E_RNA) where: Base-Base interactions energy: -1198.460 where: short stacking energy: -479.810 Base-Backbone interact. energy: -0.744 local terms energy: -624.796579 where: bonds (distance) C4'-P energy: -146.757 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -84.704 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 45.918 (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: 45 Temperature: 0.900000 Total energy: -3146.215546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.215546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.862108 (E_RNA) where: Base-Base interactions energy: -2162.957 where: short stacking energy: -867.545 Base-Backbone interact. energy: -6.469 local terms energy: -983.436141 where: bonds (distance) C4'-P energy: -178.435 bonds (distance) P-C4' energy: -170.495 flat angles C4'-P-C4' energy: -196.495 flat angles P-C4'-P energy: -156.598 tors. eta vs tors. theta energy: -281.413 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2984.840703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.840703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.031417 (E_RNA) where: Base-Base interactions energy: -2000.976 where: short stacking energy: -835.110 Base-Backbone interact. energy: -2.215 local terms energy: -985.839572 where: bonds (distance) C4'-P energy: -191.113 bonds (distance) P-C4' energy: -169.131 flat angles C4'-P-C4' energy: -212.205 flat angles P-C4'-P energy: -139.689 tors. eta vs tors. theta energy: -273.702 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2807.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.270706 (E_RNA) where: Base-Base interactions energy: -1912.124 where: short stacking energy: -772.935 Base-Backbone interact. energy: 1.903 local terms energy: -902.050182 where: bonds (distance) C4'-P energy: -171.352 bonds (distance) P-C4' energy: -170.774 flat angles C4'-P-C4' energy: -195.515 flat angles P-C4'-P energy: -124.258 tors. eta vs tors. theta energy: -240.151 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2748.545623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.545623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.023650 (E_RNA) where: Base-Base interactions energy: -1856.534 where: short stacking energy: -767.109 Base-Backbone interact. energy: 0.744 local terms energy: -907.233774 where: bonds (distance) C4'-P energy: -178.303 bonds (distance) P-C4' energy: -173.127 flat angles C4'-P-C4' energy: -192.277 flat angles P-C4'-P energy: -108.461 tors. eta vs tors. theta energy: -255.067 Dist. restrs. and SS energy: 14.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2553.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.088518 (E_RNA) where: Base-Base interactions energy: -1711.610 where: short stacking energy: -668.173 Base-Backbone interact. energy: -6.197 local terms energy: -845.281773 where: bonds (distance) C4'-P energy: -157.981 bonds (distance) P-C4' energy: -167.113 flat angles C4'-P-C4' energy: -183.600 flat angles P-C4'-P energy: -115.668 tors. eta vs tors. theta energy: -220.919 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2566.813675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.813675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.669352 (E_RNA) where: Base-Base interactions energy: -1718.965 where: short stacking energy: -744.735 Base-Backbone interact. energy: -0.096 local terms energy: -861.608396 where: bonds (distance) C4'-P energy: -160.406 bonds (distance) P-C4' energy: -163.107 flat angles C4'-P-C4' energy: -191.008 flat angles P-C4'-P energy: -119.616 tors. eta vs tors. theta energy: -227.472 Dist. restrs. and SS energy: 13.856 (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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2306.854587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.854587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.950037 (E_RNA) where: Base-Base interactions energy: -1574.171 where: short stacking energy: -643.883 Base-Backbone interact. energy: -2.546 local terms energy: -740.232808 where: bonds (distance) C4'-P energy: -144.174 bonds (distance) P-C4' energy: -129.795 flat angles C4'-P-C4' energy: -176.615 flat angles P-C4'-P energy: -102.454 tors. eta vs tors. theta energy: -187.195 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2187.033049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.033049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.320412 (E_RNA) where: Base-Base interactions energy: -1484.170 where: short stacking energy: -612.078 Base-Backbone interact. energy: -4.460 local terms energy: -723.690793 where: bonds (distance) C4'-P energy: -149.666 bonds (distance) P-C4' energy: -153.720 flat angles C4'-P-C4' energy: -151.756 flat angles P-C4'-P energy: -95.851 tors. eta vs tors. theta energy: -172.699 Dist. restrs. and SS energy: 25.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2017.751069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.751069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.445830 (E_RNA) where: Base-Base interactions energy: -1356.038 where: short stacking energy: -557.888 Base-Backbone interact. energy: -3.407 local terms energy: -675.001408 where: bonds (distance) C4'-P energy: -135.952 bonds (distance) P-C4' energy: -160.180 flat angles C4'-P-C4' energy: -162.448 flat angles P-C4'-P energy: -70.581 tors. eta vs tors. theta energy: -145.840 Dist. restrs. and SS energy: 16.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1785.478271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.478271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.078768 (E_RNA) where: Base-Base interactions energy: -1198.752 where: short stacking energy: -481.501 Base-Backbone interact. energy: -2.481 local terms energy: -618.845891 where: bonds (distance) C4'-P energy: -124.183 bonds (distance) P-C4' energy: -150.677 flat angles C4'-P-C4' energy: -146.565 flat angles P-C4'-P energy: -65.505 tors. eta vs tors. theta energy: -131.915 Dist. restrs. and SS energy: 34.600 (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: 46 Temperature: 0.900000 Total energy: -3112.268587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.268587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.629476 (E_RNA) where: Base-Base interactions energy: -2105.672 where: short stacking energy: -867.358 Base-Backbone interact. energy: -1.528 local terms energy: -1013.429308 where: bonds (distance) C4'-P energy: -191.088 bonds (distance) P-C4' energy: -192.984 flat angles C4'-P-C4' energy: -214.164 flat angles P-C4'-P energy: -136.743 tors. eta vs tors. theta energy: -278.452 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -3020.344077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.344077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.969614 (E_RNA) where: Base-Base interactions energy: -2045.112 where: short stacking energy: -854.097 Base-Backbone interact. energy: -1.001 local terms energy: -978.856381 where: bonds (distance) C4'-P energy: -165.257 bonds (distance) P-C4' energy: -185.297 flat angles C4'-P-C4' energy: -209.086 flat angles P-C4'-P energy: -137.515 tors. eta vs tors. theta energy: -281.701 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2801.140083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.140083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.916732 (E_RNA) where: Base-Base interactions energy: -1920.019 where: short stacking energy: -806.147 Base-Backbone interact. energy: -0.839 local terms energy: -894.058528 where: bonds (distance) C4'-P energy: -169.451 bonds (distance) P-C4' energy: -157.905 flat angles C4'-P-C4' energy: -190.480 flat angles P-C4'-P energy: -124.902 tors. eta vs tors. theta energy: -251.321 Dist. restrs. and SS energy: 13.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2759.895106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.895106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.568038 (E_RNA) where: Base-Base interactions energy: -1858.589 where: short stacking energy: -779.255 Base-Backbone interact. energy: 1.052 local terms energy: -909.030197 where: bonds (distance) C4'-P energy: -165.541 bonds (distance) P-C4' energy: -181.033 flat angles C4'-P-C4' energy: -180.704 flat angles P-C4'-P energy: -138.322 tors. eta vs tors. theta energy: -243.431 Dist. restrs. and SS energy: 6.673 (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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2637.405976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.065150 (E_RNA) where: Base-Base interactions energy: -1804.063 where: short stacking energy: -718.349 Base-Backbone interact. energy: -2.929 local terms energy: -841.073305 where: bonds (distance) C4'-P energy: -158.917 bonds (distance) P-C4' energy: -167.031 flat angles C4'-P-C4' energy: -176.191 flat angles P-C4'-P energy: -112.207 tors. eta vs tors. theta energy: -226.728 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2513.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.638186 (E_RNA) where: Base-Base interactions energy: -1687.557 where: short stacking energy: -700.111 Base-Backbone interact. energy: 1.506 local terms energy: -843.587732 where: bonds (distance) C4'-P energy: -156.203 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -182.866 flat angles P-C4'-P energy: -132.935 tors. eta vs tors. theta energy: -223.473 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2328.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.335379 (E_RNA) where: Base-Base interactions energy: -1542.656 where: short stacking energy: -626.134 Base-Backbone interact. energy: -4.425 local terms energy: -794.254207 where: bonds (distance) C4'-P energy: -164.952 bonds (distance) P-C4' energy: -142.273 flat angles C4'-P-C4' energy: -179.236 flat angles P-C4'-P energy: -94.860 tors. eta vs tors. theta energy: -212.934 Dist. restrs. and SS energy: 13.124 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2221.689146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.689146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.602606 (E_RNA) where: Base-Base interactions energy: -1500.979 where: short stacking energy: -631.401 Base-Backbone interact. energy: -2.601 local terms energy: -729.022147 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -154.713 flat angles C4'-P-C4' energy: -167.454 flat angles P-C4'-P energy: -91.351 tors. eta vs tors. theta energy: -187.453 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2039.152530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.152530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.491744 (E_RNA) where: Base-Base interactions energy: -1363.721 where: short stacking energy: -530.143 Base-Backbone interact. energy: 6.950 local terms energy: -695.720100 where: bonds (distance) C4'-P energy: -149.597 bonds (distance) P-C4' energy: -147.996 flat angles C4'-P-C4' energy: -150.196 flat angles P-C4'-P energy: -109.344 tors. eta vs tors. theta energy: -138.587 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1849.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.587587 (E_RNA) where: Base-Base interactions energy: -1260.371 where: short stacking energy: -523.320 Base-Backbone interact. energy: 6.342 local terms energy: -626.558942 where: bonds (distance) C4'-P energy: -96.936 bonds (distance) P-C4' energy: -158.990 flat angles C4'-P-C4' energy: -137.805 flat angles P-C4'-P energy: -85.459 tors. eta vs tors. theta energy: -147.369 Dist. restrs. and SS energy: 30.903 (S_DIST_RNA) chem. 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: -3112.633870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.633870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.500937 (E_RNA) where: Base-Base interactions energy: -2152.205 where: short stacking energy: -874.164 Base-Backbone interact. energy: -1.823 local terms energy: -968.472510 where: bonds (distance) C4'-P energy: -163.627 bonds (distance) P-C4' energy: -182.271 flat angles C4'-P-C4' energy: -211.399 flat angles P-C4'-P energy: -123.217 tors. eta vs tors. theta energy: -287.960 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -3034.519043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.519043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.627960 (E_RNA) where: Base-Base interactions energy: -2073.581 where: short stacking energy: -860.142 Base-Backbone interact. energy: -0.873 local terms energy: -962.173961 where: bonds (distance) C4'-P energy: -181.030 bonds (distance) P-C4' energy: -156.890 flat angles C4'-P-C4' energy: -197.042 flat angles P-C4'-P energy: -142.180 tors. eta vs tors. theta energy: -285.032 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2888.203190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.203190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.498838 (E_RNA) where: Base-Base interactions energy: -2004.994 where: short stacking energy: -795.237 Base-Backbone interact. energy: -0.245 local terms energy: -896.259989 where: bonds (distance) C4'-P energy: -167.997 bonds (distance) P-C4' energy: -170.560 flat angles C4'-P-C4' energy: -191.450 flat angles P-C4'-P energy: -119.086 tors. eta vs tors. theta energy: -247.167 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2729.141805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.141805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.807873 (E_RNA) where: Base-Base interactions energy: -1869.410 where: short stacking energy: -723.427 Base-Backbone interact. energy: -1.103 local terms energy: -864.294448 where: bonds (distance) C4'-P energy: -186.069 bonds (distance) P-C4' energy: -154.356 flat angles C4'-P-C4' energy: -178.865 flat angles P-C4'-P energy: -121.802 tors. eta vs tors. theta energy: -223.202 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2612.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.106081 (E_RNA) where: Base-Base interactions energy: -1764.583 where: short stacking energy: -730.159 Base-Backbone interact. energy: -1.174 local terms energy: -858.348942 where: bonds (distance) C4'-P energy: -160.192 bonds (distance) P-C4' energy: -162.313 flat angles C4'-P-C4' energy: -178.483 flat angles P-C4'-P energy: -117.498 tors. eta vs tors. theta energy: -239.863 Dist. restrs. and SS energy: 11.218 (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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2482.197846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.197846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.051795 (E_RNA) where: Base-Base interactions energy: -1681.098 where: short stacking energy: -680.300 Base-Backbone interact. energy: 1.172 local terms energy: -825.125695 where: bonds (distance) C4'-P energy: -153.152 bonds (distance) P-C4' energy: -166.193 flat angles C4'-P-C4' energy: -179.545 flat angles P-C4'-P energy: -107.630 tors. eta vs tors. theta energy: -218.605 Dist. restrs. and SS energy: 22.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2280.781666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.781666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.621655 (E_RNA) where: Base-Base interactions energy: -1532.070 where: short stacking energy: -639.462 Base-Backbone interact. energy: 0.409 local terms energy: -758.960885 where: bonds (distance) C4'-P energy: -144.585 bonds (distance) P-C4' energy: -156.862 flat angles C4'-P-C4' energy: -182.460 flat angles P-C4'-P energy: -88.663 tors. eta vs tors. theta energy: -186.391 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2194.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.052086 (E_RNA) where: Base-Base interactions energy: -1479.867 where: short stacking energy: -589.626 Base-Backbone interact. energy: -0.111 local terms energy: -725.074378 where: bonds (distance) C4'-P energy: -137.006 bonds (distance) P-C4' energy: -145.428 flat angles C4'-P-C4' energy: -169.707 flat angles P-C4'-P energy: -111.432 tors. eta vs tors. theta energy: -161.501 Dist. restrs. and SS energy: 10.706 (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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2039.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.642396 (E_RNA) where: Base-Base interactions energy: -1373.247 where: short stacking energy: -564.277 Base-Backbone interact. energy: -4.295 local terms energy: -681.100916 where: bonds (distance) C4'-P energy: -137.047 bonds (distance) P-C4' energy: -145.013 flat angles C4'-P-C4' energy: -146.162 flat angles P-C4'-P energy: -99.521 tors. eta vs tors. theta energy: -153.358 Dist. restrs. and SS energy: 19.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1892.819091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.819091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.426201 (E_RNA) where: Base-Base interactions energy: -1260.420 where: short stacking energy: -496.757 Base-Backbone interact. energy: -2.138 local terms energy: -659.868981 where: bonds (distance) C4'-P energy: -146.872 bonds (distance) P-C4' energy: -143.040 flat angles C4'-P-C4' energy: -143.624 flat angles P-C4'-P energy: -82.112 tors. eta vs tors. theta energy: -144.221 Dist. restrs. and SS energy: 29.607 (S_DIST_RNA) chem. 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: -3121.905938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.905938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.357478 (E_RNA) where: Base-Base interactions energy: -2132.720 where: short stacking energy: -871.736 Base-Backbone interact. energy: -4.569 local terms energy: -995.068432 where: bonds (distance) C4'-P energy: -175.596 bonds (distance) P-C4' energy: -186.760 flat angles C4'-P-C4' energy: -215.062 flat angles P-C4'-P energy: -136.813 tors. eta vs tors. theta energy: -280.838 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -3005.011622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.011622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.675381 (E_RNA) where: Base-Base interactions energy: -2050.674 where: short stacking energy: -860.706 Base-Backbone interact. energy: -1.884 local terms energy: -959.117106 where: bonds (distance) C4'-P energy: -156.893 bonds (distance) P-C4' energy: -189.775 flat angles C4'-P-C4' energy: -198.157 flat angles P-C4'-P energy: -145.153 tors. eta vs tors. theta energy: -269.139 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2920.682982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.852340 (E_RNA) where: Base-Base interactions energy: -2047.097 where: short stacking energy: -826.946 Base-Backbone interact. energy: -2.582 local terms energy: -884.173733 where: bonds (distance) C4'-P energy: -154.042 bonds (distance) P-C4' energy: -176.561 flat angles C4'-P-C4' energy: -182.616 flat angles P-C4'-P energy: -129.017 tors. eta vs tors. theta energy: -241.938 Dist. restrs. and SS energy: 13.169 (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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2714.655311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.655311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.832297 (E_RNA) where: Base-Base interactions energy: -1877.295 where: short stacking energy: -729.712 Base-Backbone interact. energy: -3.283 local terms energy: -842.253509 where: bonds (distance) C4'-P energy: -163.969 bonds (distance) P-C4' energy: -164.609 flat angles C4'-P-C4' energy: -174.294 flat angles P-C4'-P energy: -110.125 tors. eta vs tors. theta energy: -229.257 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2614.395162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.395162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.877114 (E_RNA) where: Base-Base interactions energy: -1768.626 where: short stacking energy: -753.637 Base-Backbone interact. energy: -3.022 local terms energy: -851.229964 where: bonds (distance) C4'-P energy: -162.478 bonds (distance) P-C4' energy: -144.467 flat angles C4'-P-C4' energy: -191.232 flat angles P-C4'-P energy: -116.881 tors. eta vs tors. theta energy: -236.171 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2460.528468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.528468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.412571 (E_RNA) where: Base-Base interactions energy: -1664.894 where: short stacking energy: -669.623 Base-Backbone interact. energy: 5.957 local terms energy: -807.476114 where: bonds (distance) C4'-P energy: -147.601 bonds (distance) P-C4' energy: -168.929 flat angles C4'-P-C4' energy: -164.771 flat angles P-C4'-P energy: -123.491 tors. eta vs tors. theta energy: -202.685 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2324.706623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.706623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.887277 (E_RNA) where: Base-Base interactions energy: -1581.451 where: short stacking energy: -647.422 Base-Backbone interact. energy: -2.379 local terms energy: -748.056925 where: bonds (distance) C4'-P energy: -154.363 bonds (distance) P-C4' energy: -141.851 flat angles C4'-P-C4' energy: -162.788 flat angles P-C4'-P energy: -86.816 tors. eta vs tors. theta energy: -202.240 Dist. restrs. and SS energy: 7.181 (S_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: -2184.517930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.517930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.089134 (E_RNA) where: Base-Base interactions energy: -1489.223 where: short stacking energy: -589.182 Base-Backbone interact. energy: 1.220 local terms energy: -713.085784 where: bonds (distance) C4'-P energy: -135.034 bonds (distance) P-C4' energy: -153.631 flat angles C4'-P-C4' energy: -155.595 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -175.406 Dist. restrs. and SS energy: 16.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2117.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.522956 (E_RNA) where: Base-Base interactions energy: -1441.116 where: short stacking energy: -587.283 Base-Backbone interact. energy: -2.141 local terms energy: -691.266631 where: bonds (distance) C4'-P energy: -126.774 bonds (distance) P-C4' energy: -134.558 flat angles C4'-P-C4' energy: -167.606 flat angles P-C4'-P energy: -91.580 tors. eta vs tors. theta energy: -170.748 Dist. restrs. and SS energy: 17.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1847.045986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.045986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.223230 (E_RNA) where: Base-Base interactions energy: -1244.547 where: short stacking energy: -472.538 Base-Backbone interact. energy: -3.175 local terms energy: -626.501089 where: bonds (distance) C4'-P energy: -133.074 bonds (distance) P-C4' energy: -149.718 flat angles C4'-P-C4' energy: -144.939 flat angles P-C4'-P energy: -84.719 tors. eta vs tors. theta energy: -114.051 Dist. restrs. and SS energy: 27.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -3100.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.132504 (E_RNA) where: Base-Base interactions energy: -2105.915 where: short stacking energy: -896.194 Base-Backbone interact. energy: -1.662 local terms energy: -1001.555843 where: bonds (distance) C4'-P energy: -168.648 bonds (distance) P-C4' energy: -183.185 flat angles C4'-P-C4' energy: -213.720 flat angles P-C4'-P energy: -150.184 tors. eta vs tors. theta energy: -285.819 Dist. restrs. and SS energy: 8.144 (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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -3015.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.914011 (E_RNA) where: Base-Base interactions energy: -2073.133 where: short stacking energy: -858.144 Base-Backbone interact. energy: -2.129 local terms energy: -943.652267 where: bonds (distance) C4'-P energy: -168.172 bonds (distance) P-C4' energy: -171.541 flat angles C4'-P-C4' energy: -202.568 flat angles P-C4'-P energy: -133.340 tors. eta vs tors. theta energy: -268.031 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2873.761233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.761233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.939061 (E_RNA) where: Base-Base interactions energy: -1980.678 where: short stacking energy: -828.412 Base-Backbone interact. energy: -3.356 local terms energy: -905.905071 where: bonds (distance) C4'-P energy: -162.704 bonds (distance) P-C4' energy: -168.637 flat angles C4'-P-C4' energy: -192.479 flat angles P-C4'-P energy: -126.466 tors. eta vs tors. theta energy: -255.620 Dist. restrs. and SS energy: 16.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2699.593279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.593279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.230308 (E_RNA) where: Base-Base interactions energy: -1882.292 where: short stacking energy: -752.889 Base-Backbone interact. energy: -2.413 local terms energy: -823.525551 where: bonds (distance) C4'-P energy: -144.342 bonds (distance) P-C4' energy: -154.524 flat angles C4'-P-C4' energy: -181.136 flat angles P-C4'-P energy: -116.891 tors. eta vs tors. theta energy: -226.633 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2517.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.410037 (E_RNA) where: Base-Base interactions energy: -1697.000 where: short stacking energy: -689.568 Base-Backbone interact. energy: -2.843 local terms energy: -828.567367 where: bonds (distance) C4'-P energy: -164.716 bonds (distance) P-C4' energy: -155.760 flat angles C4'-P-C4' energy: -182.789 flat angles P-C4'-P energy: -106.820 tors. eta vs tors. theta energy: -218.482 Dist. restrs. and SS energy: 10.913 (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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2512.865297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.865297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.031826 (E_RNA) where: Base-Base interactions energy: -1673.736 where: short stacking energy: -669.529 Base-Backbone interact. energy: -0.024 local terms energy: -849.271041 where: bonds (distance) C4'-P energy: -162.362 bonds (distance) P-C4' energy: -164.021 flat angles C4'-P-C4' energy: -182.262 flat angles P-C4'-P energy: -110.083 tors. eta vs tors. theta energy: -230.543 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2318.938820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.938820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.107487 (E_RNA) where: Base-Base interactions energy: -1539.703 where: short stacking energy: -642.131 Base-Backbone interact. energy: -1.171 local terms energy: -790.232759 where: bonds (distance) C4'-P energy: -145.460 bonds (distance) P-C4' energy: -142.383 flat angles C4'-P-C4' energy: -185.559 flat angles P-C4'-P energy: -115.232 tors. eta vs tors. theta energy: -201.599 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2269.386067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.386067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.326492 (E_RNA) where: Base-Base interactions energy: -1568.489 where: short stacking energy: -633.736 Base-Backbone interact. energy: -0.317 local terms energy: -707.520408 where: bonds (distance) C4'-P energy: -137.729 bonds (distance) P-C4' energy: -140.143 flat angles C4'-P-C4' energy: -169.132 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -166.754 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2067.289753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.289753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.113877 (E_RNA) where: Base-Base interactions energy: -1364.982 where: short stacking energy: -540.226 Base-Backbone interact. energy: 0.414 local terms energy: -730.545713 where: bonds (distance) C4'-P energy: -156.049 bonds (distance) P-C4' energy: -163.163 flat angles C4'-P-C4' energy: -150.544 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -163.769 Dist. restrs. and SS energy: 27.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1820.254015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.254015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.063235 (E_RNA) where: Base-Base interactions energy: -1256.988 where: short stacking energy: -475.980 Base-Backbone interact. energy: -0.821 local terms energy: -600.254602 where: bonds (distance) C4'-P energy: -136.469 bonds (distance) P-C4' energy: -150.832 flat angles C4'-P-C4' energy: -130.148 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -109.135 Dist. restrs. and SS energy: 37.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -3104.149605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.149605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.574194 (E_RNA) where: Base-Base interactions energy: -2131.269 where: short stacking energy: -888.438 Base-Backbone interact. energy: -3.165 local terms energy: -976.140235 where: bonds (distance) C4'-P energy: -169.235 bonds (distance) P-C4' energy: -188.187 flat angles C4'-P-C4' energy: -201.422 flat angles P-C4'-P energy: -130.877 tors. eta vs tors. theta energy: -286.418 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -3017.344794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.344794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.769196 (E_RNA) where: Base-Base interactions energy: -2050.357 where: short stacking energy: -853.619 Base-Backbone interact. energy: -0.874 local terms energy: -970.538831 where: bonds (distance) C4'-P energy: -179.427 bonds (distance) P-C4' energy: -181.060 flat angles C4'-P-C4' energy: -196.905 flat angles P-C4'-P energy: -153.843 tors. eta vs tors. theta energy: -259.304 Dist. restrs. and SS energy: 4.424 (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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2870.007167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.007167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.628862 (E_RNA) where: Base-Base interactions energy: -1968.378 where: short stacking energy: -782.595 Base-Backbone interact. energy: -2.880 local terms energy: -910.370923 where: bonds (distance) C4'-P energy: -160.778 bonds (distance) P-C4' energy: -181.210 flat angles C4'-P-C4' energy: -193.496 flat angles P-C4'-P energy: -129.013 tors. eta vs tors. theta energy: -245.873 Dist. restrs. and SS energy: 11.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2748.320010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.320010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.489444 (E_RNA) where: Base-Base interactions energy: -1875.097 where: short stacking energy: -799.465 Base-Backbone interact. energy: 1.465 local terms energy: -883.858059 where: bonds (distance) C4'-P energy: -169.711 bonds (distance) P-C4' energy: -171.281 flat angles C4'-P-C4' energy: -175.982 flat angles P-C4'-P energy: -121.185 tors. eta vs tors. theta energy: -245.698 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2474.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.659712 (E_RNA) where: Base-Base interactions energy: -1687.593 where: short stacking energy: -695.939 Base-Backbone interact. energy: -1.941 local terms energy: -790.125335 where: bonds (distance) C4'-P energy: -149.682 bonds (distance) P-C4' energy: -158.379 flat angles C4'-P-C4' energy: -174.300 flat angles P-C4'-P energy: -100.551 tors. eta vs tors. theta energy: -207.214 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2450.318202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.318202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.216388 (E_RNA) where: Base-Base interactions energy: -1653.984 where: short stacking energy: -663.975 Base-Backbone interact. energy: 2.960 local terms energy: -810.192012 where: bonds (distance) C4'-P energy: -168.644 bonds (distance) P-C4' energy: -144.553 flat angles C4'-P-C4' energy: -177.292 flat angles P-C4'-P energy: -124.446 tors. eta vs tors. theta energy: -195.256 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2290.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.733460 (E_RNA) where: Base-Base interactions energy: -1563.442 where: short stacking energy: -669.616 Base-Backbone interact. energy: -2.634 local terms energy: -738.658271 where: bonds (distance) C4'-P energy: -115.718 bonds (distance) P-C4' energy: -159.250 flat angles C4'-P-C4' energy: -166.519 flat angles P-C4'-P energy: -111.989 tors. eta vs tors. theta energy: -185.181 Dist. restrs. and SS energy: 14.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2225.988211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.988211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.453737 (E_RNA) where: Base-Base interactions energy: -1512.958 where: short stacking energy: -617.680 Base-Backbone interact. energy: 13.880 local terms energy: -740.376335 where: bonds (distance) C4'-P energy: -133.964 bonds (distance) P-C4' energy: -158.052 flat angles C4'-P-C4' energy: -147.687 flat angles P-C4'-P energy: -120.606 tors. eta vs tors. theta energy: -180.067 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2067.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.129908 (E_RNA) where: Base-Base interactions energy: -1397.244 where: short stacking energy: -558.329 Base-Backbone interact. energy: 3.602 local terms energy: -701.487761 where: bonds (distance) C4'-P energy: -141.747 bonds (distance) P-C4' energy: -114.256 flat angles C4'-P-C4' energy: -183.441 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -168.722 Dist. restrs. and SS energy: 27.398 (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: 50 Temperature: 1.350000 Total energy: -1799.515817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.515817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.687950 (E_RNA) where: Base-Base interactions energy: -1234.668 where: short stacking energy: -501.739 Base-Backbone interact. energy: 4.068 local terms energy: -590.088277 where: bonds (distance) C4'-P energy: -109.974 bonds (distance) P-C4' energy: -154.165 flat angles C4'-P-C4' energy: -135.301 flat angles P-C4'-P energy: -74.689 tors. eta vs tors. theta energy: -115.960 Dist. restrs. and SS energy: 21.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -3129.876219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.876219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.158230 (E_RNA) where: Base-Base interactions energy: -2124.378 where: short stacking energy: -915.325 Base-Backbone interact. energy: -1.409 local terms energy: -1013.371067 where: bonds (distance) C4'-P energy: -182.226 bonds (distance) P-C4' energy: -177.672 flat angles C4'-P-C4' energy: -215.067 flat angles P-C4'-P energy: -145.672 tors. eta vs tors. theta energy: -292.733 Dist. restrs. and SS energy: 9.282 (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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -3029.228854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.228854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.524091 (E_RNA) where: Base-Base interactions energy: -2063.038 where: short stacking energy: -853.282 Base-Backbone interact. energy: -2.090 local terms energy: -967.396082 where: bonds (distance) C4'-P energy: -170.871 bonds (distance) P-C4' energy: -183.563 flat angles C4'-P-C4' energy: -204.598 flat angles P-C4'-P energy: -134.204 tors. eta vs tors. theta energy: -274.160 Dist. restrs. and SS energy: 3.295 (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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2847.287794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.287794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.942278 (E_RNA) where: Base-Base interactions energy: -1927.388 where: short stacking energy: -785.376 Base-Backbone interact. energy: 1.842 local terms energy: -937.397048 where: bonds (distance) C4'-P energy: -184.393 bonds (distance) P-C4' energy: -187.810 flat angles C4'-P-C4' energy: -191.451 flat angles P-C4'-P energy: -132.087 tors. eta vs tors. theta energy: -241.657 Dist. restrs. and SS energy: 15.654 (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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2773.338222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.338222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.047108 (E_RNA) where: Base-Base interactions energy: -1902.774 where: short stacking energy: -781.936 Base-Backbone interact. energy: -1.265 local terms energy: -883.008123 where: bonds (distance) C4'-P energy: -176.135 bonds (distance) P-C4' energy: -142.978 flat angles C4'-P-C4' energy: -194.974 flat angles P-C4'-P energy: -111.437 tors. eta vs tors. theta energy: -257.484 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2549.399481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.399481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.139287 (E_RNA) where: Base-Base interactions energy: -1741.983 where: short stacking energy: -704.845 Base-Backbone interact. energy: 0.520 local terms energy: -815.676380 where: bonds (distance) C4'-P energy: -163.280 bonds (distance) P-C4' energy: -154.192 flat angles C4'-P-C4' energy: -176.889 flat angles P-C4'-P energy: -104.392 tors. eta vs tors. theta energy: -216.923 Dist. restrs. and SS energy: 7.740 (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: 51 Temperature: 1.150000 Total energy: -2463.773089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.773089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.004230 (E_RNA) where: Base-Base interactions energy: -1657.908 where: short stacking energy: -668.281 Base-Backbone interact. energy: 2.372 local terms energy: -815.468515 where: bonds (distance) C4'-P energy: -159.527 bonds (distance) P-C4' energy: -168.735 flat angles C4'-P-C4' energy: -174.159 flat angles P-C4'-P energy: -112.889 tors. eta vs tors. theta energy: -200.158 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2290.919657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.919657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.086587 (E_RNA) where: Base-Base interactions energy: -1528.768 where: short stacking energy: -594.254 Base-Backbone interact. energy: 2.306 local terms energy: -776.624807 where: bonds (distance) C4'-P energy: -152.121 bonds (distance) P-C4' energy: -179.067 flat angles C4'-P-C4' energy: -159.448 flat angles P-C4'-P energy: -106.094 tors. eta vs tors. theta energy: -179.895 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2245.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.917681 (E_RNA) where: Base-Base interactions energy: -1509.179 where: short stacking energy: -590.749 Base-Backbone interact. energy: -0.692 local terms energy: -744.046954 where: bonds (distance) C4'-P energy: -144.844 bonds (distance) P-C4' energy: -156.494 flat angles C4'-P-C4' energy: -159.344 flat angles P-C4'-P energy: -116.089 tors. eta vs tors. theta energy: -167.276 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2092.363869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.363869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.007256 (E_RNA) where: Base-Base interactions energy: -1400.745 where: short stacking energy: -603.580 Base-Backbone interact. energy: 0.884 local terms energy: -716.145806 where: bonds (distance) C4'-P energy: -133.057 bonds (distance) P-C4' energy: -171.142 flat angles C4'-P-C4' energy: -135.007 flat angles P-C4'-P energy: -96.082 tors. eta vs tors. theta energy: -180.857 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: 51 Temperature: 1.350000 Total energy: -1720.104142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.104142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.502251 (E_RNA) where: Base-Base interactions energy: -1142.410 where: short stacking energy: -475.934 Base-Backbone interact. energy: 0.207 local terms energy: -626.298411 where: bonds (distance) C4'-P energy: -148.312 bonds (distance) P-C4' energy: -149.650 flat angles C4'-P-C4' energy: -138.764 flat angles P-C4'-P energy: -70.004 tors. eta vs tors. theta energy: -119.570 Dist. restrs. and SS energy: 48.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -3122.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.459463 (E_RNA) where: Base-Base interactions energy: -2154.307 where: short stacking energy: -890.842 Base-Backbone interact. energy: -3.835 local terms energy: -971.316891 where: bonds (distance) C4'-P energy: -170.689 bonds (distance) P-C4' energy: -176.851 flat angles C4'-P-C4' energy: -200.455 flat angles P-C4'-P energy: -139.541 tors. eta vs tors. theta energy: -283.781 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -3025.651507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.651507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.341895 (E_RNA) where: Base-Base interactions energy: -2070.183 where: short stacking energy: -856.499 Base-Backbone interact. energy: -0.409 local terms energy: -958.749978 where: bonds (distance) C4'-P energy: -163.533 bonds (distance) P-C4' energy: -192.947 flat angles C4'-P-C4' energy: -211.973 flat angles P-C4'-P energy: -130.196 tors. eta vs tors. theta energy: -260.101 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2862.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.984874 (E_RNA) where: Base-Base interactions energy: -1952.864 where: short stacking energy: -771.522 Base-Backbone interact. energy: -2.137 local terms energy: -920.984091 where: bonds (distance) C4'-P energy: -178.732 bonds (distance) P-C4' energy: -183.577 flat angles C4'-P-C4' energy: -195.448 flat angles P-C4'-P energy: -122.373 tors. eta vs tors. theta energy: -240.853 Dist. restrs. and SS energy: 13.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2754.205779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.205779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.294994 (E_RNA) where: Base-Base interactions energy: -1857.713 where: short stacking energy: -781.558 Base-Backbone interact. energy: -0.847 local terms energy: -906.735230 where: bonds (distance) C4'-P energy: -171.845 bonds (distance) P-C4' energy: -173.389 flat angles C4'-P-C4' energy: -186.595 flat angles P-C4'-P energy: -135.366 tors. eta vs tors. theta energy: -239.541 Dist. restrs. and SS energy: 11.089 (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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2597.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.013582 (E_RNA) where: Base-Base interactions energy: -1770.135 where: short stacking energy: -730.886 Base-Backbone interact. energy: 1.354 local terms energy: -834.232449 where: bonds (distance) C4'-P energy: -159.985 bonds (distance) P-C4' energy: -157.759 flat angles C4'-P-C4' energy: -193.525 flat angles P-C4'-P energy: -102.678 tors. eta vs tors. theta energy: -220.285 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. 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: -2406.688452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.688452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.924162 (E_RNA) where: Base-Base interactions energy: -1637.853 where: short stacking energy: -663.929 Base-Backbone interact. energy: 1.238 local terms energy: -780.309052 where: bonds (distance) C4'-P energy: -150.582 bonds (distance) P-C4' energy: -153.114 flat angles C4'-P-C4' energy: -164.653 flat angles P-C4'-P energy: -105.170 tors. eta vs tors. theta energy: -206.790 Dist. restrs. and SS energy: 10.236 (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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2407.060332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.060332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.946046 (E_RNA) where: Base-Base interactions energy: -1655.766 where: short stacking energy: -640.565 Base-Backbone interact. energy: 6.270 local terms energy: -769.450703 where: bonds (distance) C4'-P energy: -141.349 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -184.899 flat angles P-C4'-P energy: -114.220 tors. eta vs tors. theta energy: -184.860 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2270.672774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.672774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.681904 (E_RNA) where: Base-Base interactions energy: -1548.459 where: short stacking energy: -615.188 Base-Backbone interact. energy: 1.111 local terms energy: -732.333818 where: bonds (distance) C4'-P energy: -150.369 bonds (distance) P-C4' energy: -150.393 flat angles C4'-P-C4' energy: -150.815 flat angles P-C4'-P energy: -97.810 tors. eta vs tors. theta energy: -182.947 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2092.250659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.250659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.948617 (E_RNA) where: Base-Base interactions energy: -1415.380 where: short stacking energy: -604.865 Base-Backbone interact. energy: 2.270 local terms energy: -702.838349 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -164.433 flat angles C4'-P-C4' energy: -164.644 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -180.950 Dist. restrs. and SS energy: 23.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1770.996376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.996376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.050650 (E_RNA) where: Base-Base interactions energy: -1244.280 where: short stacking energy: -462.137 Base-Backbone interact. energy: 6.421 local terms energy: -564.190856 where: bonds (distance) C4'-P energy: -122.634 bonds (distance) P-C4' energy: -109.602 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -91.337 tors. eta vs tors. theta energy: -97.264 Dist. restrs. and SS energy: 31.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -3093.774523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.774523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.037468 (E_RNA) where: Base-Base interactions energy: -2101.578 where: short stacking energy: -875.848 Base-Backbone interact. energy: -2.139 local terms energy: -998.320382 where: bonds (distance) C4'-P energy: -184.562 bonds (distance) P-C4' energy: -180.606 flat angles C4'-P-C4' energy: -215.718 flat angles P-C4'-P energy: -130.914 tors. eta vs tors. theta energy: -286.520 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -3025.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.370680 (E_RNA) where: Base-Base interactions energy: -2090.690 where: short stacking energy: -853.156 Base-Backbone interact. energy: -0.979 local terms energy: -936.701178 where: bonds (distance) C4'-P energy: -171.670 bonds (distance) P-C4' energy: -163.677 flat angles C4'-P-C4' energy: -196.921 flat angles P-C4'-P energy: -136.934 tors. eta vs tors. theta energy: -267.498 Dist. restrs. and SS energy: 2.607 (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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2843.631294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.631294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.696448 (E_RNA) where: Base-Base interactions energy: -1986.978 where: short stacking energy: -798.068 Base-Backbone interact. energy: -5.138 local terms energy: -863.581062 where: bonds (distance) C4'-P energy: -162.554 bonds (distance) P-C4' energy: -156.122 flat angles C4'-P-C4' energy: -181.840 flat angles P-C4'-P energy: -127.113 tors. eta vs tors. theta energy: -235.951 Dist. restrs. and SS energy: 12.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2699.114223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.114223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.048912 (E_RNA) where: Base-Base interactions energy: -1846.316 where: short stacking energy: -745.140 Base-Backbone interact. energy: 4.825 local terms energy: -870.558230 where: bonds (distance) C4'-P energy: -146.669 bonds (distance) P-C4' energy: -174.454 flat angles C4'-P-C4' energy: -199.555 flat angles P-C4'-P energy: -127.820 tors. eta vs tors. theta energy: -222.059 Dist. restrs. and SS energy: 12.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2542.423402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.423402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.905500 (E_RNA) where: Base-Base interactions energy: -1736.710 where: short stacking energy: -714.296 Base-Backbone interact. energy: -1.655 local terms energy: -813.541200 where: bonds (distance) C4'-P energy: -145.917 bonds (distance) P-C4' energy: -167.667 flat angles C4'-P-C4' energy: -172.945 flat angles P-C4'-P energy: -113.055 tors. eta vs tors. theta energy: -213.957 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2441.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.860685 (E_RNA) where: Base-Base interactions energy: -1658.846 where: short stacking energy: -702.782 Base-Backbone interact. energy: 6.748 local terms energy: -802.763360 where: bonds (distance) C4'-P energy: -160.755 bonds (distance) P-C4' energy: -154.829 flat angles C4'-P-C4' energy: -171.401 flat angles P-C4'-P energy: -100.321 tors. eta vs tors. theta energy: -215.458 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2352.642943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.642943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.074405 (E_RNA) where: Base-Base interactions energy: -1590.900 where: short stacking energy: -651.988 Base-Backbone interact. energy: -0.302 local terms energy: -778.872399 where: bonds (distance) C4'-P energy: -142.773 bonds (distance) P-C4' energy: -144.896 flat angles C4'-P-C4' energy: -173.065 flat angles P-C4'-P energy: -117.582 tors. eta vs tors. theta energy: -200.557 Dist. restrs. and SS energy: 17.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2211.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.486912 (E_RNA) where: Base-Base interactions energy: -1525.092 where: short stacking energy: -615.541 Base-Backbone interact. energy: -0.927 local terms energy: -698.467021 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -147.060 flat angles C4'-P-C4' energy: -161.749 flat angles P-C4'-P energy: -69.456 tors. eta vs tors. theta energy: -179.320 Dist. restrs. and SS energy: 13.037 (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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2146.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.430223 (E_RNA) where: Base-Base interactions energy: -1447.203 where: short stacking energy: -596.752 Base-Backbone interact. energy: -0.388 local terms energy: -712.838370 where: bonds (distance) C4'-P energy: -154.620 bonds (distance) P-C4' energy: -149.325 flat angles C4'-P-C4' energy: -137.785 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -192.884 Dist. restrs. and SS energy: 13.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1747.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.718745 (E_RNA) where: Base-Base interactions energy: -1156.767 where: short stacking energy: -452.925 Base-Backbone interact. energy: -4.871 local terms energy: -618.081404 where: bonds (distance) C4'-P energy: -114.200 bonds (distance) P-C4' energy: -160.135 flat angles C4'-P-C4' energy: -135.854 flat angles P-C4'-P energy: -96.405 tors. eta vs tors. theta energy: -111.487 Dist. restrs. and SS energy: 32.027 (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: 54 Temperature: 0.900000 Total energy: -3078.089237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.089237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.726687 (E_RNA) where: Base-Base interactions energy: -2104.630 where: short stacking energy: -892.971 Base-Backbone interact. energy: -5.001 local terms energy: -980.096385 where: bonds (distance) C4'-P energy: -176.016 bonds (distance) P-C4' energy: -183.155 flat angles C4'-P-C4' energy: -210.592 flat angles P-C4'-P energy: -131.420 tors. eta vs tors. theta energy: -278.914 Dist. restrs. and SS energy: 11.637 (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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -3009.615035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.274838 (E_RNA) where: Base-Base interactions energy: -2076.525 where: short stacking energy: -872.371 Base-Backbone interact. energy: -2.313 local terms energy: -932.436645 where: bonds (distance) C4'-P energy: -171.742 bonds (distance) P-C4' energy: -171.619 flat angles C4'-P-C4' energy: -193.805 flat angles P-C4'-P energy: -134.881 tors. eta vs tors. theta energy: -260.389 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2820.622609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.622609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.925138 (E_RNA) where: Base-Base interactions energy: -1932.123 where: short stacking energy: -812.909 Base-Backbone interact. energy: -4.699 local terms energy: -897.103205 where: bonds (distance) C4'-P energy: -175.144 bonds (distance) P-C4' energy: -161.907 flat angles C4'-P-C4' energy: -182.074 flat angles P-C4'-P energy: -131.555 tors. eta vs tors. theta energy: -246.423 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2772.376968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.376968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.058370 (E_RNA) where: Base-Base interactions energy: -1940.769 where: short stacking energy: -793.043 Base-Backbone interact. energy: -2.294 local terms energy: -837.995639 where: bonds (distance) C4'-P energy: -157.124 bonds (distance) P-C4' energy: -141.804 flat angles C4'-P-C4' energy: -169.161 flat angles P-C4'-P energy: -117.148 tors. eta vs tors. theta energy: -252.759 Dist. restrs. and SS energy: 8.681 (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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2496.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.045214 (E_RNA) where: Base-Base interactions energy: -1674.410 where: short stacking energy: -682.390 Base-Backbone interact. energy: -3.340 local terms energy: -827.295445 where: bonds (distance) C4'-P energy: -155.210 bonds (distance) P-C4' energy: -178.825 flat angles C4'-P-C4' energy: -174.003 flat angles P-C4'-P energy: -111.601 tors. eta vs tors. theta energy: -207.657 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2360.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.635642 (E_RNA) where: Base-Base interactions energy: -1607.295 where: short stacking energy: -647.778 Base-Backbone interact. energy: -3.894 local terms energy: -755.446827 where: bonds (distance) C4'-P energy: -152.423 bonds (distance) P-C4' energy: -144.899 flat angles C4'-P-C4' energy: -178.734 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -178.494 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2370.738652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.738652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.584553 (E_RNA) where: Base-Base interactions energy: -1635.372 where: short stacking energy: -663.761 Base-Backbone interact. energy: -0.065 local terms energy: -743.147390 where: bonds (distance) C4'-P energy: -161.443 bonds (distance) P-C4' energy: -135.490 flat angles C4'-P-C4' energy: -162.361 flat angles P-C4'-P energy: -94.455 tors. eta vs tors. theta energy: -189.398 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2139.070891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.070891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.040896 (E_RNA) where: Base-Base interactions energy: -1443.232 where: short stacking energy: -553.557 Base-Backbone interact. energy: -2.097 local terms energy: -706.711635 where: bonds (distance) C4'-P energy: -141.660 bonds (distance) P-C4' energy: -154.986 flat angles C4'-P-C4' energy: -157.905 flat angles P-C4'-P energy: -75.468 tors. eta vs tors. theta energy: -176.693 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2083.432984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.432984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.020601 (E_RNA) where: Base-Base interactions energy: -1400.691 where: short stacking energy: -530.866 Base-Backbone interact. energy: 0.823 local terms energy: -705.153198 where: bonds (distance) C4'-P energy: -157.375 bonds (distance) P-C4' energy: -155.487 flat angles C4'-P-C4' energy: -146.166 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -159.923 Dist. restrs. and SS energy: 21.588 (S_DIST_RNA) chem. 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: -1794.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.734218 (E_RNA) where: Base-Base interactions energy: -1205.659 where: short stacking energy: -488.584 Base-Backbone interact. energy: 1.944 local terms energy: -623.019131 where: bonds (distance) C4'-P energy: -135.696 bonds (distance) P-C4' energy: -144.671 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -96.176 tors. eta vs tors. theta energy: -127.378 Dist. restrs. and SS energy: 31.750 (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: 55 Temperature: 0.900000 Total energy: -3124.789736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.789736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.447975 (E_RNA) where: Base-Base interactions energy: -2139.341 where: short stacking energy: -895.223 Base-Backbone interact. energy: 0.116 local terms energy: -996.222572 where: bonds (distance) C4'-P energy: -196.546 bonds (distance) P-C4' energy: -188.345 flat angles C4'-P-C4' energy: -214.040 flat angles P-C4'-P energy: -117.195 tors. eta vs tors. theta energy: -280.097 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -3025.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.958428 (E_RNA) where: Base-Base interactions energy: -2052.744 where: short stacking energy: -854.958 Base-Backbone interact. energy: -4.208 local terms energy: -971.005958 where: bonds (distance) C4'-P energy: -174.468 bonds (distance) P-C4' energy: -172.640 flat angles C4'-P-C4' energy: -223.049 flat angles P-C4'-P energy: -119.799 tors. eta vs tors. theta energy: -281.050 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2874.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.167288 (E_RNA) where: Base-Base interactions energy: -1944.311 where: short stacking energy: -808.104 Base-Backbone interact. energy: -5.422 local terms energy: -937.434230 where: bonds (distance) C4'-P energy: -183.413 bonds (distance) P-C4' energy: -190.834 flat angles C4'-P-C4' energy: -184.950 flat angles P-C4'-P energy: -128.949 tors. eta vs tors. theta energy: -249.288 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2745.055869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.055869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.606607 (E_RNA) where: Base-Base interactions energy: -1908.789 where: short stacking energy: -754.045 Base-Backbone interact. energy: 0.130 local terms energy: -843.947883 where: bonds (distance) C4'-P energy: -149.006 bonds (distance) P-C4' energy: -165.353 flat angles C4'-P-C4' energy: -185.130 flat angles P-C4'-P energy: -111.156 tors. eta vs tors. theta energy: -233.302 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2498.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.523788 (E_RNA) where: Base-Base interactions energy: -1684.085 where: short stacking energy: -707.982 Base-Backbone interact. energy: -2.631 local terms energy: -825.808149 where: bonds (distance) C4'-P energy: -164.373 bonds (distance) P-C4' energy: -157.512 flat angles C4'-P-C4' energy: -186.431 flat angles P-C4'-P energy: -108.668 tors. eta vs tors. theta energy: -208.825 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2497.829380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.829380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.958722 (E_RNA) where: Base-Base interactions energy: -1670.042 where: short stacking energy: -676.835 Base-Backbone interact. energy: -0.531 local terms energy: -833.385490 where: bonds (distance) C4'-P energy: -149.652 bonds (distance) P-C4' energy: -174.616 flat angles C4'-P-C4' energy: -201.699 flat angles P-C4'-P energy: -112.973 tors. eta vs tors. theta energy: -194.444 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2278.267542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.267542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.355341 (E_RNA) where: Base-Base interactions energy: -1547.744 where: short stacking energy: -618.131 Base-Backbone interact. energy: -0.833 local terms energy: -741.778380 where: bonds (distance) C4'-P energy: -147.062 bonds (distance) P-C4' energy: -153.710 flat angles C4'-P-C4' energy: -161.783 flat angles P-C4'-P energy: -106.739 tors. eta vs tors. theta energy: -172.485 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2164.194587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.194587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.234125 (E_RNA) where: Base-Base interactions energy: -1486.940 where: short stacking energy: -593.740 Base-Backbone interact. energy: -3.463 local terms energy: -688.831717 where: bonds (distance) C4'-P energy: -133.439 bonds (distance) P-C4' energy: -151.528 flat angles C4'-P-C4' energy: -149.978 flat angles P-C4'-P energy: -97.973 tors. eta vs tors. theta energy: -155.915 Dist. restrs. and SS energy: 15.040 (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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2134.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.775587 (E_RNA) where: Base-Base interactions energy: -1451.333 where: short stacking energy: -592.729 Base-Backbone interact. energy: -0.295 local terms energy: -703.147319 where: bonds (distance) C4'-P energy: -144.013 bonds (distance) P-C4' energy: -143.880 flat angles C4'-P-C4' energy: -146.991 flat angles P-C4'-P energy: -94.002 tors. eta vs tors. theta energy: -174.262 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1792.826763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.826763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.369529 (E_RNA) where: Base-Base interactions energy: -1186.729 where: short stacking energy: -479.481 Base-Backbone interact. energy: -1.675 local terms energy: -634.965738 where: bonds (distance) C4'-P energy: -143.001 bonds (distance) P-C4' energy: -136.015 flat angles C4'-P-C4' energy: -143.534 flat angles P-C4'-P energy: -85.437 tors. eta vs tors. theta energy: -126.978 Dist. restrs. and SS energy: 30.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -3106.300062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.975783 (E_RNA) where: Base-Base interactions energy: -2114.794 where: short stacking energy: -881.435 Base-Backbone interact. energy: -0.426 local terms energy: -993.755813 where: bonds (distance) C4'-P energy: -177.901 bonds (distance) P-C4' energy: -180.097 flat angles C4'-P-C4' energy: -215.083 flat angles P-C4'-P energy: -145.262 tors. eta vs tors. theta energy: -275.413 Dist. restrs. and SS energy: 2.676 (S_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: 56 Temperature: 0.950000 Total energy: -3036.539099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.539099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.109921 (E_RNA) where: Base-Base interactions energy: -2055.317 where: short stacking energy: -842.628 Base-Backbone interact. energy: 1.773 local terms energy: -991.566094 where: bonds (distance) C4'-P energy: -171.718 bonds (distance) P-C4' energy: -188.851 flat angles C4'-P-C4' energy: -210.526 flat angles P-C4'-P energy: -139.483 tors. eta vs tors. theta energy: -280.988 Dist. restrs. and SS energy: 8.571 (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: 56 Temperature: 1.000000 Total energy: -2882.054412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.054412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.289274 (E_RNA) where: Base-Base interactions energy: -1982.147 where: short stacking energy: -823.089 Base-Backbone interact. energy: -2.611 local terms energy: -908.530909 where: bonds (distance) C4'-P energy: -168.418 bonds (distance) P-C4' energy: -158.683 flat angles C4'-P-C4' energy: -195.278 flat angles P-C4'-P energy: -131.406 tors. eta vs tors. theta energy: -254.746 Dist. restrs. and SS energy: 11.235 (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: 56 Temperature: 1.050000 Total energy: -2666.632983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.632983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.742805 (E_RNA) where: Base-Base interactions energy: -1867.639 where: short stacking energy: -771.755 Base-Backbone interact. energy: -0.003 local terms energy: -810.101546 where: bonds (distance) C4'-P energy: -141.275 bonds (distance) P-C4' energy: -161.101 flat angles C4'-P-C4' energy: -188.792 flat angles P-C4'-P energy: -97.860 tors. eta vs tors. theta energy: -221.075 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2513.207483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.207483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.946141 (E_RNA) where: Base-Base interactions energy: -1710.259 where: short stacking energy: -720.493 Base-Backbone interact. energy: 8.017 local terms energy: -822.703917 where: bonds (distance) C4'-P energy: -160.440 bonds (distance) P-C4' energy: -162.129 flat angles C4'-P-C4' energy: -166.000 flat angles P-C4'-P energy: -111.881 tors. eta vs tors. theta energy: -222.253 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2543.213680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.213680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.351093 (E_RNA) where: Base-Base interactions energy: -1747.461 where: short stacking energy: -735.133 Base-Backbone interact. energy: -2.271 local terms energy: -801.619500 where: bonds (distance) C4'-P energy: -145.861 bonds (distance) P-C4' energy: -165.190 flat angles C4'-P-C4' energy: -175.493 flat angles P-C4'-P energy: -102.490 tors. eta vs tors. theta energy: -212.586 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2229.561262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.561262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.708828 (E_RNA) where: Base-Base interactions energy: -1476.496 where: short stacking energy: -607.714 Base-Backbone interact. energy: -2.788 local terms energy: -772.424551 where: bonds (distance) C4'-P energy: -137.594 bonds (distance) P-C4' energy: -159.927 flat angles C4'-P-C4' energy: -173.595 flat angles P-C4'-P energy: -119.173 tors. eta vs tors. theta energy: -182.135 Dist. restrs. and SS energy: 22.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2151.448098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.448098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.165796 (E_RNA) where: Base-Base interactions energy: -1400.160 where: short stacking energy: -575.403 Base-Backbone interact. energy: -1.069 local terms energy: -767.937074 where: bonds (distance) C4'-P energy: -165.214 bonds (distance) P-C4' energy: -172.661 flat angles C4'-P-C4' energy: -168.910 flat angles P-C4'-P energy: -98.257 tors. eta vs tors. theta energy: -162.896 Dist. restrs. and SS energy: 17.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2089.871323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.871323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.629832 (E_RNA) where: Base-Base interactions energy: -1425.163 where: short stacking energy: -563.571 Base-Backbone interact. energy: -2.567 local terms energy: -680.899232 where: bonds (distance) C4'-P energy: -133.624 bonds (distance) P-C4' energy: -147.016 flat angles C4'-P-C4' energy: -167.128 flat angles P-C4'-P energy: -74.182 tors. eta vs tors. theta energy: -158.949 Dist. restrs. and SS energy: 18.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1753.586155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.586155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.610709 (E_RNA) where: Base-Base interactions energy: -1202.012 where: short stacking energy: -476.438 Base-Backbone interact. energy: 0.533 local terms energy: -591.132601 where: bonds (distance) C4'-P energy: -117.926 bonds (distance) P-C4' energy: -131.862 flat angles C4'-P-C4' energy: -130.081 flat angles P-C4'-P energy: -101.375 tors. eta vs tors. theta energy: -109.888 Dist. restrs. and SS energy: 39.025 (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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -3114.744890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.744890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.832867 (E_RNA) where: Base-Base interactions energy: -2126.796 where: short stacking energy: -893.209 Base-Backbone interact. energy: -5.331 local terms energy: -985.704987 where: bonds (distance) C4'-P energy: -168.453 bonds (distance) P-C4' energy: -164.434 flat angles C4'-P-C4' energy: -208.950 flat angles P-C4'-P energy: -160.335 tors. eta vs tors. theta energy: -283.534 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -3003.736932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.736932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.903541 (E_RNA) where: Base-Base interactions energy: -2088.758 where: short stacking energy: -881.809 Base-Backbone interact. energy: -3.351 local terms energy: -920.793891 where: bonds (distance) C4'-P energy: -167.322 bonds (distance) P-C4' energy: -146.571 flat angles C4'-P-C4' energy: -190.446 flat angles P-C4'-P energy: -132.906 tors. eta vs tors. theta energy: -283.549 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2919.729699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.729699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.763303 (E_RNA) where: Base-Base interactions energy: -2006.257 where: short stacking energy: -845.388 Base-Backbone interact. energy: -4.266 local terms energy: -925.239820 where: bonds (distance) C4'-P energy: -174.854 bonds (distance) P-C4' energy: -167.794 flat angles C4'-P-C4' energy: -194.087 flat angles P-C4'-P energy: -132.977 tors. eta vs tors. theta energy: -255.528 Dist. restrs. and SS energy: 16.034 (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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2748.502165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.502165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.067127 (E_RNA) where: Base-Base interactions energy: -1906.554 where: short stacking energy: -763.487 Base-Backbone interact. energy: 3.929 local terms energy: -849.441875 where: bonds (distance) C4'-P energy: -159.192 bonds (distance) P-C4' energy: -148.837 flat angles C4'-P-C4' energy: -196.313 flat angles P-C4'-P energy: -108.335 tors. eta vs tors. theta energy: -236.764 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2537.413186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.413186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.942400 (E_RNA) where: Base-Base interactions energy: -1702.320 where: short stacking energy: -691.554 Base-Backbone interact. energy: -0.148 local terms energy: -847.474394 where: bonds (distance) C4'-P energy: -160.205 bonds (distance) P-C4' energy: -166.207 flat angles C4'-P-C4' energy: -184.270 flat angles P-C4'-P energy: -120.192 tors. eta vs tors. theta energy: -216.601 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2539.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.428339 (E_RNA) where: Base-Base interactions energy: -1731.297 where: short stacking energy: -703.347 Base-Backbone interact. energy: -3.139 local terms energy: -807.992536 where: bonds (distance) C4'-P energy: -133.020 bonds (distance) P-C4' energy: -163.691 flat angles C4'-P-C4' energy: -172.990 flat angles P-C4'-P energy: -120.719 tors. eta vs tors. theta energy: -217.572 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2279.866928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.866928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.959371 (E_RNA) where: Base-Base interactions energy: -1539.138 where: short stacking energy: -646.584 Base-Backbone interact. energy: -0.959 local terms energy: -758.862109 where: bonds (distance) C4'-P energy: -148.819 bonds (distance) P-C4' energy: -140.492 flat angles C4'-P-C4' energy: -165.841 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -200.591 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2217.349867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.349867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.851276 (E_RNA) where: Base-Base interactions energy: -1495.981 where: short stacking energy: -612.468 Base-Backbone interact. energy: -0.051 local terms energy: -734.819009 where: bonds (distance) C4'-P energy: -146.946 bonds (distance) P-C4' energy: -141.449 flat angles C4'-P-C4' energy: -173.447 flat angles P-C4'-P energy: -95.582 tors. eta vs tors. theta energy: -177.395 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2159.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.936698 (E_RNA) where: Base-Base interactions energy: -1449.613 where: short stacking energy: -575.090 Base-Backbone interact. energy: -6.425 local terms energy: -719.898240 where: bonds (distance) C4'-P energy: -145.659 bonds (distance) P-C4' energy: -158.616 flat angles C4'-P-C4' energy: -159.137 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -173.065 Dist. restrs. and SS energy: 16.764 (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: 57 Temperature: 1.350000 Total energy: -1730.795924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.795924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.888604 (E_RNA) where: Base-Base interactions energy: -1184.776 where: short stacking energy: -472.175 Base-Backbone interact. energy: -3.551 local terms energy: -590.562110 where: bonds (distance) C4'-P energy: -137.444 bonds (distance) P-C4' energy: -119.646 flat angles C4'-P-C4' energy: -149.730 flat angles P-C4'-P energy: -83.442 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: 48.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -3137.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.176614 (E_RNA) where: Base-Base interactions energy: -2159.020 where: short stacking energy: -919.931 Base-Backbone interact. energy: -4.360 local terms energy: -978.796331 where: bonds (distance) C4'-P energy: -178.908 bonds (distance) P-C4' energy: -181.352 flat angles C4'-P-C4' energy: -194.778 flat angles P-C4'-P energy: -140.738 tors. eta vs tors. theta energy: -283.020 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -3043.577350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.577350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.223946 (E_RNA) where: Base-Base interactions energy: -2100.849 where: short stacking energy: -866.824 Base-Backbone interact. energy: -1.191 local terms energy: -948.183770 where: bonds (distance) C4'-P energy: -174.783 bonds (distance) P-C4' energy: -186.230 flat angles C4'-P-C4' energy: -178.998 flat angles P-C4'-P energy: -125.573 tors. eta vs tors. theta energy: -282.600 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2866.769861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.769861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.871711 (E_RNA) where: Base-Base interactions energy: -1970.212 where: short stacking energy: -805.655 Base-Backbone interact. energy: 2.788 local terms energy: -913.447315 where: bonds (distance) C4'-P energy: -155.650 bonds (distance) P-C4' energy: -159.071 flat angles C4'-P-C4' energy: -203.019 flat angles P-C4'-P energy: -135.477 tors. eta vs tors. theta energy: -260.230 Dist. restrs. and SS energy: 14.102 (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: 58 Temperature: 1.050000 Total energy: -2797.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.420866 (E_RNA) where: Base-Base interactions energy: -1939.412 where: short stacking energy: -780.110 Base-Backbone interact. energy: -2.073 local terms energy: -860.936701 where: bonds (distance) C4'-P energy: -163.560 bonds (distance) P-C4' energy: -159.031 flat angles C4'-P-C4' energy: -178.267 flat angles P-C4'-P energy: -118.120 tors. eta vs tors. theta energy: -241.959 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2621.607771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.607771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.309545 (E_RNA) where: Base-Base interactions energy: -1784.047 where: short stacking energy: -756.353 Base-Backbone interact. energy: -3.252 local terms energy: -839.010178 where: bonds (distance) C4'-P energy: -158.606 bonds (distance) P-C4' energy: -150.105 flat angles C4'-P-C4' energy: -204.481 flat angles P-C4'-P energy: -111.434 tors. eta vs tors. theta energy: -214.385 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: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2454.701789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.701789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.927340 (E_RNA) where: Base-Base interactions energy: -1649.433 where: short stacking energy: -679.082 Base-Backbone interact. energy: -3.618 local terms energy: -818.876401 where: bonds (distance) C4'-P energy: -174.034 bonds (distance) P-C4' energy: -166.880 flat angles C4'-P-C4' energy: -175.411 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -203.788 Dist. restrs. and SS energy: 17.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2326.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.950398 (E_RNA) where: Base-Base interactions energy: -1571.150 where: short stacking energy: -621.412 Base-Backbone interact. energy: 0.428 local terms energy: -767.228259 where: bonds (distance) C4'-P energy: -157.422 bonds (distance) P-C4' energy: -147.049 flat angles C4'-P-C4' energy: -187.262 flat angles P-C4'-P energy: -103.360 tors. eta vs tors. theta energy: -172.134 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2217.420526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.420526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.688629 (E_RNA) where: Base-Base interactions energy: -1493.554 where: short stacking energy: -598.800 Base-Backbone interact. energy: 0.140 local terms energy: -742.274912 where: bonds (distance) C4'-P energy: -149.565 bonds (distance) P-C4' energy: -138.393 flat angles C4'-P-C4' energy: -169.901 flat angles P-C4'-P energy: -112.956 tors. eta vs tors. theta energy: -171.460 Dist. restrs. and SS energy: 18.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2097.751580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.751580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.397414 (E_RNA) where: Base-Base interactions energy: -1428.714 where: short stacking energy: -547.284 Base-Backbone interact. energy: -2.836 local terms energy: -680.846975 where: bonds (distance) C4'-P energy: -142.503 bonds (distance) P-C4' energy: -138.751 flat angles C4'-P-C4' energy: -147.407 flat angles P-C4'-P energy: -94.079 tors. eta vs tors. theta energy: -158.106 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1837.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.694268 (E_RNA) where: Base-Base interactions energy: -1229.396 where: short stacking energy: -499.415 Base-Backbone interact. energy: 3.050 local terms energy: -640.348134 where: bonds (distance) C4'-P energy: -138.163 bonds (distance) P-C4' energy: -151.175 flat angles C4'-P-C4' energy: -133.031 flat angles P-C4'-P energy: -88.808 tors. eta vs tors. theta energy: -129.170 Dist. restrs. and SS energy: 28.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -3122.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.726004 (E_RNA) where: Base-Base interactions energy: -2132.826 where: short stacking energy: -914.504 Base-Backbone interact. energy: -3.327 local terms energy: -990.573014 where: bonds (distance) C4'-P energy: -156.992 bonds (distance) P-C4' energy: -192.677 flat angles C4'-P-C4' energy: -204.325 flat angles P-C4'-P energy: -149.463 tors. eta vs tors. theta energy: -287.117 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -3033.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.307242 (E_RNA) where: Base-Base interactions energy: -2090.494 where: short stacking energy: -872.023 Base-Backbone interact. energy: -2.003 local terms energy: -945.809988 where: bonds (distance) C4'-P energy: -168.155 bonds (distance) P-C4' energy: -180.590 flat angles C4'-P-C4' energy: -202.486 flat angles P-C4'-P energy: -122.156 tors. eta vs tors. theta energy: -272.423 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2931.271611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.271611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.804730 (E_RNA) where: Base-Base interactions energy: -2005.808 where: short stacking energy: -848.427 Base-Backbone interact. energy: -5.057 local terms energy: -933.939741 where: bonds (distance) C4'-P energy: -164.570 bonds (distance) P-C4' energy: -164.351 flat angles C4'-P-C4' energy: -205.104 flat angles P-C4'-P energy: -132.155 tors. eta vs tors. theta energy: -267.759 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2737.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.350325 (E_RNA) where: Base-Base interactions energy: -1852.312 where: short stacking energy: -755.776 Base-Backbone interact. energy: 1.472 local terms energy: -897.510053 where: bonds (distance) C4'-P energy: -163.131 bonds (distance) P-C4' energy: -181.359 flat angles C4'-P-C4' energy: -189.324 flat angles P-C4'-P energy: -123.338 tors. eta vs tors. theta energy: -240.358 Dist. restrs. and SS energy: 10.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2666.796185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.796185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.964999 (E_RNA) where: Base-Base interactions energy: -1837.071 where: short stacking energy: -749.992 Base-Backbone interact. energy: -1.255 local terms energy: -834.639261 where: bonds (distance) C4'-P energy: -158.058 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -186.773 flat angles P-C4'-P energy: -105.744 tors. eta vs tors. theta energy: -230.762 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2468.445698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.445698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.531839 (E_RNA) where: Base-Base interactions energy: -1703.136 where: short stacking energy: -667.965 Base-Backbone interact. energy: 7.363 local terms energy: -780.758813 where: bonds (distance) C4'-P energy: -174.700 bonds (distance) P-C4' energy: -144.244 flat angles C4'-P-C4' energy: -164.052 flat angles P-C4'-P energy: -98.040 tors. eta vs tors. theta energy: -199.723 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2282.425727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.425727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.009837 (E_RNA) where: Base-Base interactions energy: -1560.027 where: short stacking energy: -640.876 Base-Backbone interact. energy: -0.789 local terms energy: -742.193963 where: bonds (distance) C4'-P energy: -124.710 bonds (distance) P-C4' energy: -161.199 flat angles C4'-P-C4' energy: -165.396 flat angles P-C4'-P energy: -110.027 tors. eta vs tors. theta energy: -180.861 Dist. restrs. and SS energy: 20.584 (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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2216.182323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.182323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.752730 (E_RNA) where: Base-Base interactions energy: -1537.383 where: short stacking energy: -587.507 Base-Backbone interact. energy: -0.108 local terms energy: -694.261806 where: bonds (distance) C4'-P energy: -125.100 bonds (distance) P-C4' energy: -144.451 flat angles C4'-P-C4' energy: -163.988 flat angles P-C4'-P energy: -92.983 tors. eta vs tors. theta energy: -167.741 Dist. restrs. and SS energy: 15.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -2048.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.342014 (E_RNA) where: Base-Base interactions energy: -1369.614 where: short stacking energy: -551.897 Base-Backbone interact. energy: 0.334 local terms energy: -700.062365 where: bonds (distance) C4'-P energy: -147.791 bonds (distance) P-C4' energy: -138.290 flat angles C4'-P-C4' energy: -141.906 flat angles P-C4'-P energy: -103.915 tors. eta vs tors. theta energy: -168.162 Dist. restrs. and SS energy: 20.455 (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: 59 Temperature: 1.350000 Total energy: -1814.648174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.648174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.687240 (E_RNA) where: Base-Base interactions energy: -1219.263 where: short stacking energy: -488.150 Base-Backbone interact. energy: 3.441 local terms energy: -623.865848 where: bonds (distance) C4'-P energy: -133.546 bonds (distance) P-C4' energy: -135.048 flat angles C4'-P-C4' energy: -138.913 flat angles P-C4'-P energy: -80.173 tors. eta vs tors. theta energy: -136.185 Dist. restrs. and SS energy: 25.039 (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: 60 Temperature: 0.900000 Total energy: -3113.126516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.126516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.011496 (E_RNA) where: Base-Base interactions energy: -2149.654 where: short stacking energy: -887.419 Base-Backbone interact. energy: 1.213 local terms energy: -971.570947 where: bonds (distance) C4'-P energy: -184.994 bonds (distance) P-C4' energy: -179.503 flat angles C4'-P-C4' energy: -207.187 flat angles P-C4'-P energy: -117.460 tors. eta vs tors. theta energy: -282.427 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -3087.685153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.685153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.927228 (E_RNA) where: Base-Base interactions energy: -2112.386 where: short stacking energy: -888.332 Base-Backbone interact. energy: -5.511 local terms energy: -975.030385 where: bonds (distance) C4'-P energy: -168.487 bonds (distance) P-C4' energy: -174.440 flat angles C4'-P-C4' energy: -200.877 flat angles P-C4'-P energy: -142.248 tors. eta vs tors. theta energy: -288.978 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2907.635296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.635296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.373122 (E_RNA) where: Base-Base interactions energy: -1967.642 where: short stacking energy: -847.395 Base-Backbone interact. energy: -3.272 local terms energy: -948.458527 where: bonds (distance) C4'-P energy: -178.721 bonds (distance) P-C4' energy: -172.602 flat angles C4'-P-C4' energy: -205.059 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -263.323 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2747.150942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.682698 (E_RNA) where: Base-Base interactions energy: -1840.939 where: short stacking energy: -763.388 Base-Backbone interact. energy: -0.578 local terms energy: -913.165582 where: bonds (distance) C4'-P energy: -161.409 bonds (distance) P-C4' energy: -184.448 flat angles C4'-P-C4' energy: -191.000 flat angles P-C4'-P energy: -125.804 tors. eta vs tors. theta energy: -250.505 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2608.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.967027 (E_RNA) where: Base-Base interactions energy: -1771.991 where: short stacking energy: -711.933 Base-Backbone interact. energy: 2.344 local terms energy: -843.319787 where: bonds (distance) C4'-P energy: -165.749 bonds (distance) P-C4' energy: -162.553 flat angles C4'-P-C4' energy: -188.824 flat angles P-C4'-P energy: -112.975 tors. eta vs tors. theta energy: -213.219 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2460.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.076241 (E_RNA) where: Base-Base interactions energy: -1700.105 where: short stacking energy: -689.656 Base-Backbone interact. energy: -1.983 local terms energy: -765.987821 where: bonds (distance) C4'-P energy: -152.756 bonds (distance) P-C4' energy: -136.561 flat angles C4'-P-C4' energy: -168.140 flat angles P-C4'-P energy: -117.109 tors. eta vs tors. theta energy: -191.422 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2270.468487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.468487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.947121 (E_RNA) where: Base-Base interactions energy: -1509.730 where: short stacking energy: -611.647 Base-Backbone interact. energy: 0.003 local terms energy: -777.220612 where: bonds (distance) C4'-P energy: -166.229 bonds (distance) P-C4' energy: -163.387 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -104.442 tors. eta vs tors. theta energy: -181.386 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2225.862575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.862575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.815166 (E_RNA) where: Base-Base interactions energy: -1506.434 where: short stacking energy: -622.653 Base-Backbone interact. energy: 0.136 local terms energy: -738.517071 where: bonds (distance) C4'-P energy: -146.907 bonds (distance) P-C4' energy: -146.164 flat angles C4'-P-C4' energy: -158.033 flat angles P-C4'-P energy: -110.985 tors. eta vs tors. theta energy: -176.428 Dist. restrs. and SS energy: 18.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2065.911903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.911903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.394799 (E_RNA) where: Base-Base interactions energy: -1375.123 where: short stacking energy: -553.912 Base-Backbone interact. energy: -1.053 local terms energy: -711.218708 where: bonds (distance) C4'-P energy: -152.313 bonds (distance) P-C4' energy: -170.532 flat angles C4'-P-C4' energy: -151.062 flat angles P-C4'-P energy: -77.544 tors. eta vs tors. theta energy: -159.767 Dist. restrs. and SS energy: 21.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1823.377522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.377522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.434853 (E_RNA) where: Base-Base interactions energy: -1233.736 where: short stacking energy: -488.364 Base-Backbone interact. energy: -1.618 local terms energy: -638.081563 where: bonds (distance) C4'-P energy: -151.643 bonds (distance) P-C4' energy: -129.025 flat angles C4'-P-C4' energy: -151.268 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -130.112 Dist. restrs. and SS energy: 50.057 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -3123.184943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.184943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.401627 (E_RNA) where: Base-Base interactions energy: -2131.716 where: short stacking energy: -911.873 Base-Backbone interact. energy: -4.103 local terms energy: -993.582667 where: bonds (distance) C4'-P energy: -180.486 bonds (distance) P-C4' energy: -186.108 flat angles C4'-P-C4' energy: -206.443 flat angles P-C4'-P energy: -139.003 tors. eta vs tors. theta energy: -281.543 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -3009.618662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.618662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.324414 (E_RNA) where: Base-Base interactions energy: -2053.049 where: short stacking energy: -860.565 Base-Backbone interact. energy: -0.332 local terms energy: -960.943174 where: bonds (distance) C4'-P energy: -172.963 bonds (distance) P-C4' energy: -184.784 flat angles C4'-P-C4' energy: -199.569 flat angles P-C4'-P energy: -124.019 tors. eta vs tors. theta energy: -279.609 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2875.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.976933 (E_RNA) where: Base-Base interactions energy: -1953.980 where: short stacking energy: -824.839 Base-Backbone interact. energy: -2.333 local terms energy: -931.663649 where: bonds (distance) C4'-P energy: -173.010 bonds (distance) P-C4' energy: -186.701 flat angles C4'-P-C4' energy: -208.293 flat angles P-C4'-P energy: -106.648 tors. eta vs tors. theta energy: -257.011 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2689.856698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.856698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.019623 (E_RNA) where: Base-Base interactions energy: -1855.859 where: short stacking energy: -786.192 Base-Backbone interact. energy: 1.398 local terms energy: -843.558658 where: bonds (distance) C4'-P energy: -158.531 bonds (distance) P-C4' energy: -152.667 flat angles C4'-P-C4' energy: -187.858 flat angles P-C4'-P energy: -104.411 tors. eta vs tors. theta energy: -240.091 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2717.106618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.106618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.169563 (E_RNA) where: Base-Base interactions energy: -1879.049 where: short stacking energy: -752.140 Base-Backbone interact. energy: -4.352 local terms energy: -842.768422 where: bonds (distance) C4'-P energy: -145.804 bonds (distance) P-C4' energy: -148.379 flat angles C4'-P-C4' energy: -176.077 flat angles P-C4'-P energy: -127.199 tors. eta vs tors. theta energy: -245.309 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2485.690852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.690852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.315976 (E_RNA) where: Base-Base interactions energy: -1676.680 where: short stacking energy: -693.838 Base-Backbone interact. energy: 1.457 local terms energy: -822.092848 where: bonds (distance) C4'-P energy: -162.982 bonds (distance) P-C4' energy: -160.698 flat angles C4'-P-C4' energy: -176.597 flat angles P-C4'-P energy: -111.677 tors. eta vs tors. theta energy: -210.139 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2333.657662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.657662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.149528 (E_RNA) where: Base-Base interactions energy: -1592.905 where: short stacking energy: -656.676 Base-Backbone interact. energy: -3.262 local terms energy: -750.982711 where: bonds (distance) C4'-P energy: -133.353 bonds (distance) P-C4' energy: -152.040 flat angles C4'-P-C4' energy: -148.211 flat angles P-C4'-P energy: -108.657 tors. eta vs tors. theta energy: -208.721 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2205.244067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.244067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.706025 (E_RNA) where: Base-Base interactions energy: -1464.752 where: short stacking energy: -599.711 Base-Backbone interact. energy: -2.422 local terms energy: -753.532182 where: bonds (distance) C4'-P energy: -150.915 bonds (distance) P-C4' energy: -159.757 flat angles C4'-P-C4' energy: -154.357 flat angles P-C4'-P energy: -111.765 tors. eta vs tors. theta energy: -176.739 Dist. restrs. and SS energy: 15.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2011.010976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.010976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.091715 (E_RNA) where: Base-Base interactions energy: -1368.216 where: short stacking energy: -531.665 Base-Backbone interact. energy: 0.170 local terms energy: -660.045028 where: bonds (distance) C4'-P energy: -146.065 bonds (distance) P-C4' energy: -142.057 flat angles C4'-P-C4' energy: -140.285 flat angles P-C4'-P energy: -85.352 tors. eta vs tors. theta energy: -146.286 Dist. restrs. and SS energy: 17.081 (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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1809.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.792265 (E_RNA) where: Base-Base interactions energy: -1220.989 where: short stacking energy: -509.175 Base-Backbone interact. energy: -3.267 local terms energy: -628.535995 where: bonds (distance) C4'-P energy: -134.194 bonds (distance) P-C4' energy: -145.086 flat angles C4'-P-C4' energy: -162.005 flat angles P-C4'-P energy: -74.875 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 43.491 (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: 62 Temperature: 0.900000 Total energy: -3131.305781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.305781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.345180 (E_RNA) where: Base-Base interactions energy: -2165.946 where: short stacking energy: -885.237 Base-Backbone interact. energy: 1.866 local terms energy: -973.265797 where: bonds (distance) C4'-P energy: -172.790 bonds (distance) P-C4' energy: -185.887 flat angles C4'-P-C4' energy: -200.607 flat angles P-C4'-P energy: -139.181 tors. eta vs tors. theta energy: -274.801 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -3022.253686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.253686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.174462 (E_RNA) where: Base-Base interactions energy: -2083.356 where: short stacking energy: -872.106 Base-Backbone interact. energy: -1.219 local terms energy: -941.599383 where: bonds (distance) C4'-P energy: -161.469 bonds (distance) P-C4' energy: -170.476 flat angles C4'-P-C4' energy: -195.498 flat angles P-C4'-P energy: -124.947 tors. eta vs tors. theta energy: -289.209 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2911.972781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.972781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.094667 (E_RNA) where: Base-Base interactions energy: -1973.574 where: short stacking energy: -837.245 Base-Backbone interact. energy: 1.151 local terms energy: -957.671770 where: bonds (distance) C4'-P energy: -174.050 bonds (distance) P-C4' energy: -183.556 flat angles C4'-P-C4' energy: -212.078 flat angles P-C4'-P energy: -122.242 tors. eta vs tors. theta energy: -265.746 Dist. restrs. and SS energy: 18.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2765.045144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.045144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.015035 (E_RNA) where: Base-Base interactions energy: -1890.431 where: short stacking energy: -813.547 Base-Backbone interact. energy: 1.813 local terms energy: -883.397468 where: bonds (distance) C4'-P energy: -158.839 bonds (distance) P-C4' energy: -171.108 flat angles C4'-P-C4' energy: -179.909 flat angles P-C4'-P energy: -117.637 tors. eta vs tors. theta energy: -255.905 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2665.549047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.549047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.309702 (E_RNA) where: Base-Base interactions energy: -1819.738 where: short stacking energy: -740.944 Base-Backbone interact. energy: 2.581 local terms energy: -857.153055 where: bonds (distance) C4'-P energy: -170.837 bonds (distance) P-C4' energy: -159.689 flat angles C4'-P-C4' energy: -183.952 flat angles P-C4'-P energy: -106.125 tors. eta vs tors. theta energy: -236.551 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2485.284505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.284505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.530031 (E_RNA) where: Base-Base interactions energy: -1695.146 where: short stacking energy: -706.822 Base-Backbone interact. energy: 0.853 local terms energy: -805.237043 where: bonds (distance) C4'-P energy: -142.972 bonds (distance) P-C4' energy: -164.728 flat angles C4'-P-C4' energy: -184.266 flat angles P-C4'-P energy: -106.851 tors. eta vs tors. theta energy: -206.420 Dist. restrs. and SS energy: 14.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2350.352084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.352084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.866323 (E_RNA) where: Base-Base interactions energy: -1622.569 where: short stacking energy: -662.387 Base-Backbone interact. energy: -3.119 local terms energy: -742.178527 where: bonds (distance) C4'-P energy: -132.784 bonds (distance) P-C4' energy: -144.149 flat angles C4'-P-C4' energy: -165.239 flat angles P-C4'-P energy: -103.504 tors. eta vs tors. theta energy: -196.503 Dist. restrs. and SS energy: 17.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2249.325265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.325265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.954776 (E_RNA) where: Base-Base interactions energy: -1503.666 where: short stacking energy: -613.681 Base-Backbone interact. energy: 0.943 local terms energy: -758.231695 where: bonds (distance) C4'-P energy: -164.981 bonds (distance) P-C4' energy: -147.817 flat angles C4'-P-C4' energy: -164.508 flat angles P-C4'-P energy: -105.132 tors. eta vs tors. theta energy: -175.794 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2040.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.017235 (E_RNA) where: Base-Base interactions energy: -1351.270 where: short stacking energy: -542.448 Base-Backbone interact. energy: -1.778 local terms energy: -708.969214 where: bonds (distance) C4'-P energy: -162.914 bonds (distance) P-C4' energy: -155.467 flat angles C4'-P-C4' energy: -144.133 flat angles P-C4'-P energy: -90.594 tors. eta vs tors. theta energy: -155.861 Dist. restrs. and SS energy: 21.434 (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: 62 Temperature: 1.350000 Total energy: -1740.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.663361 (E_RNA) where: Base-Base interactions energy: -1189.136 where: short stacking energy: -470.000 Base-Backbone interact. energy: 12.109 local terms energy: -603.636352 where: bonds (distance) C4'-P energy: -138.154 bonds (distance) P-C4' energy: -147.524 flat angles C4'-P-C4' energy: -124.726 flat angles P-C4'-P energy: -84.356 tors. eta vs tors. theta energy: -108.876 Dist. restrs. and SS energy: 40.417 (S_DIST_RNA) chem. 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: -3158.798085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.798085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.561437 (E_RNA) where: Base-Base interactions energy: -2191.882 where: short stacking energy: -869.918 Base-Backbone interact. energy: 2.102 local terms energy: -975.782206 where: bonds (distance) C4'-P energy: -191.921 bonds (distance) P-C4' energy: -186.826 flat angles C4'-P-C4' energy: -192.635 flat angles P-C4'-P energy: -127.287 tors. eta vs tors. theta energy: -277.113 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -3034.724121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.724121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.100264 (E_RNA) where: Base-Base interactions energy: -2058.879 where: short stacking energy: -884.095 Base-Backbone interact. energy: -2.826 local terms energy: -977.395165 where: bonds (distance) C4'-P energy: -158.859 bonds (distance) P-C4' energy: -170.094 flat angles C4'-P-C4' energy: -215.041 flat angles P-C4'-P energy: -142.786 tors. eta vs tors. theta energy: -290.616 Dist. restrs. and SS energy: 4.376 (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: 63 Temperature: 1.000000 Total energy: -2880.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.833710 (E_RNA) where: Base-Base interactions energy: -1988.485 where: short stacking energy: -824.871 Base-Backbone interact. energy: 0.535 local terms energy: -910.884186 where: bonds (distance) C4'-P energy: -161.748 bonds (distance) P-C4' energy: -169.098 flat angles C4'-P-C4' energy: -189.725 flat angles P-C4'-P energy: -129.280 tors. eta vs tors. theta energy: -261.032 Dist. restrs. and SS energy: 18.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2758.584710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.584710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.934849 (E_RNA) where: Base-Base interactions energy: -1895.640 where: short stacking energy: -796.572 Base-Backbone interact. energy: 3.905 local terms energy: -871.199712 where: bonds (distance) C4'-P energy: -151.436 bonds (distance) P-C4' energy: -156.273 flat angles C4'-P-C4' energy: -191.096 flat angles P-C4'-P energy: -124.789 tors. eta vs tors. theta energy: -247.606 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2649.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.883366 (E_RNA) where: Base-Base interactions energy: -1792.909 where: short stacking energy: -731.466 Base-Backbone interact. energy: -2.426 local terms energy: -872.548418 where: bonds (distance) C4'-P energy: -158.582 bonds (distance) P-C4' energy: -178.333 flat angles C4'-P-C4' energy: -194.408 flat angles P-C4'-P energy: -111.414 tors. eta vs tors. theta energy: -229.811 Dist. restrs. and SS energy: 18.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2461.279791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.279791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.746121 (E_RNA) where: Base-Base interactions energy: -1666.268 where: short stacking energy: -684.644 Base-Backbone interact. energy: 1.045 local terms energy: -808.523365 where: bonds (distance) C4'-P energy: -139.793 bonds (distance) P-C4' energy: -165.540 flat angles C4'-P-C4' energy: -184.290 flat angles P-C4'-P energy: -98.780 tors. eta vs tors. theta energy: -220.120 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2340.128806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.128806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.087389 (E_RNA) where: Base-Base interactions energy: -1556.468 where: short stacking energy: -607.144 Base-Backbone interact. energy: 0.784 local terms energy: -798.403949 where: bonds (distance) C4'-P energy: -156.172 bonds (distance) P-C4' energy: -168.826 flat angles C4'-P-C4' energy: -185.327 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -190.210 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2217.469357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.469357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.041638 (E_RNA) where: Base-Base interactions energy: -1509.890 where: short stacking energy: -622.061 Base-Backbone interact. energy: -1.014 local terms energy: -722.138000 where: bonds (distance) C4'-P energy: -148.516 bonds (distance) P-C4' energy: -140.333 flat angles C4'-P-C4' energy: -160.945 flat angles P-C4'-P energy: -98.713 tors. eta vs tors. theta energy: -173.631 Dist. restrs. and SS energy: 15.572 (S_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: -1955.397606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.397606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.301412 (E_RNA) where: Base-Base interactions energy: -1305.045 where: short stacking energy: -530.200 Base-Backbone interact. energy: 0.661 local terms energy: -677.917748 where: bonds (distance) C4'-P energy: -156.917 bonds (distance) P-C4' energy: -151.399 flat angles C4'-P-C4' energy: -155.674 flat angles P-C4'-P energy: -86.958 tors. eta vs tors. theta energy: -126.970 Dist. restrs. and SS energy: 26.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1812.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.861514 (E_RNA) where: Base-Base interactions energy: -1246.609 where: short stacking energy: -495.963 Base-Backbone interact. energy: 0.468 local terms energy: -602.721003 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -136.375 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -121.757 Dist. restrs. and SS energy: 36.481 (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: 64 Temperature: 0.900000 Total energy: -3167.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.624980 (E_RNA) where: Base-Base interactions energy: -2169.053 where: short stacking energy: -878.281 Base-Backbone interact. energy: -4.694 local terms energy: -1003.877920 where: bonds (distance) C4'-P energy: -189.864 bonds (distance) P-C4' energy: -176.494 flat angles C4'-P-C4' energy: -214.302 flat angles P-C4'-P energy: -138.565 tors. eta vs tors. theta energy: -284.652 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -3015.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.846797 (E_RNA) where: Base-Base interactions energy: -2054.259 where: short stacking energy: -860.609 Base-Backbone interact. energy: -0.356 local terms energy: -966.232154 where: bonds (distance) C4'-P energy: -177.463 bonds (distance) P-C4' energy: -178.982 flat angles C4'-P-C4' energy: -200.745 flat angles P-C4'-P energy: -128.887 tors. eta vs tors. theta energy: -280.155 Dist. restrs. and SS energy: 5.393 (S_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: -2920.766071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.766071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.524050 (E_RNA) where: Base-Base interactions energy: -1976.496 where: short stacking energy: -832.206 Base-Backbone interact. energy: 1.786 local terms energy: -958.813539 where: bonds (distance) C4'-P energy: -183.169 bonds (distance) P-C4' energy: -178.395 flat angles C4'-P-C4' energy: -212.883 flat angles P-C4'-P energy: -126.646 tors. eta vs tors. theta energy: -257.720 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2777.880230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.880230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.902254 (E_RNA) where: Base-Base interactions energy: -1877.685 where: short stacking energy: -772.655 Base-Backbone interact. energy: -3.022 local terms energy: -904.195459 where: bonds (distance) C4'-P energy: -170.340 bonds (distance) P-C4' energy: -177.799 flat angles C4'-P-C4' energy: -192.098 flat angles P-C4'-P energy: -121.482 tors. eta vs tors. theta energy: -242.476 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: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2637.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.043024 (E_RNA) where: Base-Base interactions energy: -1817.621 where: short stacking energy: -743.893 Base-Backbone interact. energy: 2.282 local terms energy: -831.704503 where: bonds (distance) C4'-P energy: -156.487 bonds (distance) P-C4' energy: -170.839 flat angles C4'-P-C4' energy: -172.212 flat angles P-C4'-P energy: -111.548 tors. eta vs tors. theta energy: -220.619 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2477.946785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.946785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.226956 (E_RNA) where: Base-Base interactions energy: -1677.262 where: short stacking energy: -707.945 Base-Backbone interact. energy: -1.965 local terms energy: -804.999242 where: bonds (distance) C4'-P energy: -150.581 bonds (distance) P-C4' energy: -155.712 flat angles C4'-P-C4' energy: -177.994 flat angles P-C4'-P energy: -107.338 tors. eta vs tors. theta energy: -213.374 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2343.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.098644 (E_RNA) where: Base-Base interactions energy: -1598.633 where: short stacking energy: -680.949 Base-Backbone interact. energy: 1.332 local terms energy: -760.797081 where: bonds (distance) C4'-P energy: -147.289 bonds (distance) P-C4' energy: -147.643 flat angles C4'-P-C4' energy: -173.733 flat angles P-C4'-P energy: -102.937 tors. eta vs tors. theta energy: -189.195 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2235.004790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.004790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.963870 (E_RNA) where: Base-Base interactions energy: -1500.930 where: short stacking energy: -605.704 Base-Backbone interact. energy: -0.069 local terms energy: -750.965045 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -153.628 flat angles C4'-P-C4' energy: -158.151 flat angles P-C4'-P energy: -105.640 tors. eta vs tors. theta energy: -184.920 Dist. restrs. and SS energy: 16.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1906.291886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.291886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.815686 (E_RNA) where: Base-Base interactions energy: -1282.729 where: short stacking energy: -512.057 Base-Backbone interact. energy: -0.460 local terms energy: -655.626789 where: bonds (distance) C4'-P energy: -143.212 bonds (distance) P-C4' energy: -126.422 flat angles C4'-P-C4' energy: -141.008 flat angles P-C4'-P energy: -98.488 tors. eta vs tors. theta energy: -146.497 Dist. restrs. and SS energy: 32.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1853.706267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.706267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.330499 (E_RNA) where: Base-Base interactions energy: -1247.312 where: short stacking energy: -494.750 Base-Backbone interact. energy: 3.677 local terms energy: -631.695569 where: bonds (distance) C4'-P energy: -159.393 bonds (distance) P-C4' energy: -139.690 flat angles C4'-P-C4' energy: -136.779 flat angles P-C4'-P energy: -66.058 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 21.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -3190.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.954399 (E_RNA) where: Base-Base interactions energy: -2209.191 where: short stacking energy: -885.821 Base-Backbone interact. energy: 0.290 local terms energy: -994.053249 where: bonds (distance) C4'-P energy: -173.259 bonds (distance) P-C4' energy: -183.738 flat angles C4'-P-C4' energy: -216.494 flat angles P-C4'-P energy: -142.919 tors. eta vs tors. theta energy: -277.643 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2989.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.260590 (E_RNA) where: Base-Base interactions energy: -2042.917 where: short stacking energy: -877.390 Base-Backbone interact. energy: -3.559 local terms energy: -946.784276 where: bonds (distance) C4'-P energy: -165.060 bonds (distance) P-C4' energy: -178.035 flat angles C4'-P-C4' energy: -192.231 flat angles P-C4'-P energy: -128.672 tors. eta vs tors. theta energy: -282.786 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2854.904412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.904412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.292036 (E_RNA) where: Base-Base interactions energy: -1940.965 where: short stacking energy: -809.464 Base-Backbone interact. energy: 3.041 local terms energy: -931.368828 where: bonds (distance) C4'-P energy: -171.743 bonds (distance) P-C4' energy: -183.365 flat angles C4'-P-C4' energy: -189.098 flat angles P-C4'-P energy: -141.427 tors. eta vs tors. theta energy: -245.736 Dist. restrs. and SS energy: 14.388 (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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2716.831856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.831856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.802626 (E_RNA) where: Base-Base interactions energy: -1866.220 where: short stacking energy: -787.223 Base-Backbone interact. energy: -1.558 local terms energy: -854.024532 where: bonds (distance) C4'-P energy: -163.656 bonds (distance) P-C4' energy: -141.893 flat angles C4'-P-C4' energy: -187.034 flat angles P-C4'-P energy: -125.694 tors. eta vs tors. theta energy: -235.748 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2658.947250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.947250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.546579 (E_RNA) where: Base-Base interactions energy: -1828.921 where: short stacking energy: -741.446 Base-Backbone interact. energy: 4.707 local terms energy: -841.332254 where: bonds (distance) C4'-P energy: -158.497 bonds (distance) P-C4' energy: -144.026 flat angles C4'-P-C4' energy: -180.001 flat angles P-C4'-P energy: -127.115 tors. eta vs tors. theta energy: -231.693 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2426.714561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.714561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.085512 (E_RNA) where: Base-Base interactions energy: -1635.640 where: short stacking energy: -684.773 Base-Backbone interact. energy: -2.121 local terms energy: -799.324759 where: bonds (distance) C4'-P energy: -153.608 bonds (distance) P-C4' energy: -157.302 flat angles C4'-P-C4' energy: -164.265 flat angles P-C4'-P energy: -104.657 tors. eta vs tors. theta energy: -219.492 Dist. restrs. and SS energy: 10.371 (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: 65 Temperature: 1.200000 Total energy: -2292.734597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.106571 (E_RNA) where: Base-Base interactions energy: -1551.745 where: short stacking energy: -601.404 Base-Backbone interact. energy: -7.388 local terms energy: -744.973853 where: bonds (distance) C4'-P energy: -143.347 bonds (distance) P-C4' energy: -153.403 flat angles C4'-P-C4' energy: -167.647 flat angles P-C4'-P energy: -99.841 tors. eta vs tors. theta energy: -180.736 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2229.074921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.074921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.750137 (E_RNA) where: Base-Base interactions energy: -1504.308 where: short stacking energy: -620.614 Base-Backbone interact. energy: -0.793 local terms energy: -731.649138 where: bonds (distance) C4'-P energy: -149.172 bonds (distance) P-C4' energy: -136.864 flat angles C4'-P-C4' energy: -154.817 flat angles P-C4'-P energy: -100.629 tors. eta vs tors. theta energy: -190.166 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1944.022724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.478188 (E_RNA) where: Base-Base interactions energy: -1337.470 where: short stacking energy: -540.847 Base-Backbone interact. energy: -0.932 local terms energy: -643.075791 where: bonds (distance) C4'-P energy: -151.571 bonds (distance) P-C4' energy: -147.692 flat angles C4'-P-C4' energy: -142.746 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -129.248 Dist. restrs. and SS energy: 37.455 (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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -2000.989801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.989801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.517264 (E_RNA) where: Base-Base interactions energy: -1366.825 where: short stacking energy: -508.194 Base-Backbone interact. energy: 0.750 local terms energy: -666.442132 where: bonds (distance) C4'-P energy: -149.514 bonds (distance) P-C4' energy: -153.421 flat angles C4'-P-C4' energy: -143.250 flat angles P-C4'-P energy: -73.824 tors. eta vs tors. theta energy: -146.434 Dist. restrs. and SS energy: 31.527 (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: 66 Temperature: 0.900000 Total energy: -3141.956338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.956338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.602561 (E_RNA) where: Base-Base interactions energy: -2167.212 where: short stacking energy: -856.730 Base-Backbone interact. energy: -2.141 local terms energy: -983.249819 where: bonds (distance) C4'-P energy: -179.275 bonds (distance) P-C4' energy: -177.580 flat angles C4'-P-C4' energy: -214.124 flat angles P-C4'-P energy: -142.941 tors. eta vs tors. theta energy: -269.330 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2976.638767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.638767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.567529 (E_RNA) where: Base-Base interactions energy: -2007.992 where: short stacking energy: -868.434 Base-Backbone interact. energy: -5.214 local terms energy: -966.362062 where: bonds (distance) C4'-P energy: -185.485 bonds (distance) P-C4' energy: -166.392 flat angles C4'-P-C4' energy: -210.127 flat angles P-C4'-P energy: -137.752 tors. eta vs tors. theta energy: -266.606 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2856.877432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.877432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.043978 (E_RNA) where: Base-Base interactions energy: -1946.765 where: short stacking energy: -809.589 Base-Backbone interact. energy: 1.752 local terms energy: -924.030476 where: bonds (distance) C4'-P energy: -172.713 bonds (distance) P-C4' energy: -179.541 flat angles C4'-P-C4' energy: -196.547 flat angles P-C4'-P energy: -117.193 tors. eta vs tors. theta energy: -258.037 Dist. restrs. and SS energy: 12.167 (S_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: 66 Temperature: 1.050000 Total energy: -2725.356941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.356941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.408166 (E_RNA) where: Base-Base interactions energy: -1854.495 where: short stacking energy: -779.024 Base-Backbone interact. energy: -4.408 local terms energy: -877.504599 where: bonds (distance) C4'-P energy: -184.469 bonds (distance) P-C4' energy: -159.627 flat angles C4'-P-C4' energy: -198.646 flat angles P-C4'-P energy: -92.593 tors. eta vs tors. theta energy: -242.169 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2651.864840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.864840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.222772 (E_RNA) where: Base-Base interactions energy: -1811.772 where: short stacking energy: -730.903 Base-Backbone interact. energy: -0.174 local terms energy: -847.277028 where: bonds (distance) C4'-P energy: -165.594 bonds (distance) P-C4' energy: -157.829 flat angles C4'-P-C4' energy: -187.702 flat angles P-C4'-P energy: -111.938 tors. eta vs tors. theta energy: -224.215 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2395.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.178735 (E_RNA) where: Base-Base interactions energy: -1640.567 where: short stacking energy: -666.217 Base-Backbone interact. energy: -1.246 local terms energy: -764.365399 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -136.716 flat angles C4'-P-C4' energy: -187.286 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -186.709 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2302.864569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.864569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.404765 (E_RNA) where: Base-Base interactions energy: -1559.114 where: short stacking energy: -625.463 Base-Backbone interact. energy: -1.122 local terms energy: -753.168623 where: bonds (distance) C4'-P energy: -145.962 bonds (distance) P-C4' energy: -149.822 flat angles C4'-P-C4' energy: -171.142 flat angles P-C4'-P energy: -93.425 tors. eta vs tors. theta energy: -192.817 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2157.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.889377 (E_RNA) where: Base-Base interactions energy: -1484.688 where: short stacking energy: -569.900 Base-Backbone interact. energy: -2.696 local terms energy: -687.505554 where: bonds (distance) C4'-P energy: -146.462 bonds (distance) P-C4' energy: -139.861 flat angles C4'-P-C4' energy: -167.593 flat angles P-C4'-P energy: -79.301 tors. eta vs tors. theta energy: -154.288 Dist. restrs. and SS energy: 17.185 (S_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: -2081.717271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.717271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.166680 (E_RNA) where: Base-Base interactions energy: -1423.723 where: short stacking energy: -560.862 Base-Backbone interact. energy: 6.777 local terms energy: -687.220717 where: bonds (distance) C4'-P energy: -151.189 bonds (distance) P-C4' energy: -126.291 flat angles C4'-P-C4' energy: -165.899 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -155.302 Dist. restrs. and SS energy: 22.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1991.953777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.953777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.395830 (E_RNA) where: Base-Base interactions energy: -1353.943 where: short stacking energy: -491.829 Base-Backbone interact. energy: -2.405 local terms energy: -654.047944 where: bonds (distance) C4'-P energy: -128.111 bonds (distance) P-C4' energy: -156.851 flat angles C4'-P-C4' energy: -155.191 flat angles P-C4'-P energy: -88.583 tors. eta vs tors. theta energy: -125.311 Dist. restrs. and SS energy: 18.442 (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: 67 Temperature: 0.900000 Total energy: -3167.394508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.394508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.869135 (E_RNA) where: Base-Base interactions energy: -2190.734 where: short stacking energy: -900.319 Base-Backbone interact. energy: 3.465 local terms energy: -988.599751 where: bonds (distance) C4'-P energy: -176.602 bonds (distance) P-C4' energy: -187.096 flat angles C4'-P-C4' energy: -207.718 flat angles P-C4'-P energy: -133.100 tors. eta vs tors. theta energy: -284.084 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2998.891304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.891304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.531896 (E_RNA) where: Base-Base interactions energy: -2034.256 where: short stacking energy: -852.353 Base-Backbone interact. energy: -4.648 local terms energy: -962.627802 where: bonds (distance) C4'-P energy: -172.151 bonds (distance) P-C4' energy: -176.547 flat angles C4'-P-C4' energy: -198.424 flat angles P-C4'-P energy: -138.413 tors. eta vs tors. theta energy: -277.093 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2877.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.614852 (E_RNA) where: Base-Base interactions energy: -1939.042 where: short stacking energy: -832.098 Base-Backbone interact. energy: 4.512 local terms energy: -957.083951 where: bonds (distance) C4'-P energy: -181.343 bonds (distance) P-C4' energy: -185.329 flat angles C4'-P-C4' energy: -193.684 flat angles P-C4'-P energy: -133.919 tors. eta vs tors. theta energy: -262.810 Dist. restrs. and SS energy: 14.535 (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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2719.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.913774 (E_RNA) where: Base-Base interactions energy: -1877.454 where: short stacking energy: -782.438 Base-Backbone interact. energy: -4.490 local terms energy: -849.969668 where: bonds (distance) C4'-P energy: -152.667 bonds (distance) P-C4' energy: -145.351 flat angles C4'-P-C4' energy: -196.894 flat angles P-C4'-P energy: -116.911 tors. eta vs tors. theta energy: -238.146 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2612.743182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.362869 (E_RNA) where: Base-Base interactions energy: -1755.420 where: short stacking energy: -726.196 Base-Backbone interact. energy: -2.790 local terms energy: -866.152668 where: bonds (distance) C4'-P energy: -169.759 bonds (distance) P-C4' energy: -174.043 flat angles C4'-P-C4' energy: -180.643 flat angles P-C4'-P energy: -122.615 tors. eta vs tors. theta energy: -219.093 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2350.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.332953 (E_RNA) where: Base-Base interactions energy: -1588.618 where: short stacking energy: -644.844 Base-Backbone interact. energy: -3.087 local terms energy: -773.627543 where: bonds (distance) C4'-P energy: -147.461 bonds (distance) P-C4' energy: -138.387 flat angles C4'-P-C4' energy: -174.664 flat angles P-C4'-P energy: -113.501 tors. eta vs tors. theta energy: -199.615 Dist. restrs. and SS energy: 14.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2334.669923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.669923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.376109 (E_RNA) where: Base-Base interactions energy: -1556.964 where: short stacking energy: -652.046 Base-Backbone interact. energy: -4.838 local terms energy: -791.574362 where: bonds (distance) C4'-P energy: -164.776 bonds (distance) P-C4' energy: -163.224 flat angles C4'-P-C4' energy: -186.820 flat angles P-C4'-P energy: -84.082 tors. eta vs tors. theta energy: -192.672 Dist. restrs. and SS energy: 18.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2236.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.376649 (E_RNA) where: Base-Base interactions energy: -1485.941 where: short stacking energy: -627.147 Base-Backbone interact. energy: -1.414 local terms energy: -763.022083 where: bonds (distance) C4'-P energy: -144.258 bonds (distance) P-C4' energy: -151.651 flat angles C4'-P-C4' energy: -175.834 flat angles P-C4'-P energy: -96.617 tors. eta vs tors. theta energy: -194.662 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2099.481212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.481212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.090035 (E_RNA) where: Base-Base interactions energy: -1407.104 where: short stacking energy: -553.410 Base-Backbone interact. energy: -0.224 local terms energy: -712.762771 where: bonds (distance) C4'-P energy: -148.282 bonds (distance) P-C4' energy: -164.977 flat angles C4'-P-C4' energy: -168.126 flat angles P-C4'-P energy: -91.189 tors. eta vs tors. theta energy: -140.189 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1893.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.886600 (E_RNA) where: Base-Base interactions energy: -1298.849 where: short stacking energy: -529.020 Base-Backbone interact. energy: 6.322 local terms energy: -629.360171 where: bonds (distance) C4'-P energy: -146.983 bonds (distance) P-C4' energy: -125.065 flat angles C4'-P-C4' energy: -140.379 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 28.367 (S_DIST_RNA) chem. 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: -3179.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.115424 (E_RNA) where: Base-Base interactions energy: -2166.254 where: short stacking energy: -869.930 Base-Backbone interact. energy: -4.622 local terms energy: -1018.239328 where: bonds (distance) C4'-P energy: -179.195 bonds (distance) P-C4' energy: -192.980 flat angles C4'-P-C4' energy: -215.525 flat angles P-C4'-P energy: -151.636 tors. eta vs tors. theta energy: -278.904 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: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -3043.156954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.156954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.359484 (E_RNA) where: Base-Base interactions energy: -2080.281 where: short stacking energy: -897.142 Base-Backbone interact. energy: -2.009 local terms energy: -964.069424 where: bonds (distance) C4'-P energy: -178.448 bonds (distance) P-C4' energy: -180.597 flat angles C4'-P-C4' energy: -193.648 flat angles P-C4'-P energy: -127.407 tors. eta vs tors. theta energy: -283.970 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2818.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.132642 (E_RNA) where: Base-Base interactions energy: -1921.622 where: short stacking energy: -803.910 Base-Backbone interact. energy: -1.789 local terms energy: -910.720903 where: bonds (distance) C4'-P energy: -153.779 bonds (distance) P-C4' energy: -176.511 flat angles C4'-P-C4' energy: -192.259 flat angles P-C4'-P energy: -140.460 tors. eta vs tors. theta energy: -247.712 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2728.855499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.855499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.880977 (E_RNA) where: Base-Base interactions energy: -1894.968 where: short stacking energy: -770.457 Base-Backbone interact. energy: -3.191 local terms energy: -836.721388 where: bonds (distance) C4'-P energy: -146.675 bonds (distance) P-C4' energy: -176.551 flat angles C4'-P-C4' energy: -193.200 flat angles P-C4'-P energy: -100.116 tors. eta vs tors. theta energy: -220.179 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2670.593245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.593245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.334589 (E_RNA) where: Base-Base interactions energy: -1813.909 where: short stacking energy: -757.874 Base-Backbone interact. energy: -4.235 local terms energy: -858.190593 where: bonds (distance) C4'-P energy: -162.269 bonds (distance) P-C4' energy: -178.532 flat angles C4'-P-C4' energy: -170.796 flat angles P-C4'-P energy: -109.702 tors. eta vs tors. theta energy: -236.891 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2326.131026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.292304 (E_RNA) where: Base-Base interactions energy: -1596.519 where: short stacking energy: -639.421 Base-Backbone interact. energy: 0.443 local terms energy: -744.216203 where: bonds (distance) C4'-P energy: -145.709 bonds (distance) P-C4' energy: -132.598 flat angles C4'-P-C4' energy: -187.825 flat angles P-C4'-P energy: -102.524 tors. eta vs tors. theta energy: -175.561 Dist. restrs. and SS energy: 14.161 (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: 68 Temperature: 1.200000 Total energy: -2356.101662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.101662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.168209 (E_RNA) where: Base-Base interactions energy: -1603.993 where: short stacking energy: -682.463 Base-Backbone interact. energy: 2.041 local terms energy: -761.216407 where: bonds (distance) C4'-P energy: -143.730 bonds (distance) P-C4' energy: -151.880 flat angles C4'-P-C4' energy: -166.070 flat angles P-C4'-P energy: -93.439 tors. eta vs tors. theta energy: -206.097 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2235.252528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.252528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.287197 (E_RNA) where: Base-Base interactions energy: -1488.930 where: short stacking energy: -608.592 Base-Backbone interact. energy: -3.996 local terms energy: -749.361018 where: bonds (distance) C4'-P energy: -153.942 bonds (distance) P-C4' energy: -154.769 flat angles C4'-P-C4' energy: -162.939 flat angles P-C4'-P energy: -100.077 tors. eta vs tors. theta energy: -177.635 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -2121.724497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.724497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.627182 (E_RNA) where: Base-Base interactions energy: -1414.714 where: short stacking energy: -564.145 Base-Backbone interact. energy: -1.343 local terms energy: -715.570713 where: bonds (distance) C4'-P energy: -138.492 bonds (distance) P-C4' energy: -135.032 flat angles C4'-P-C4' energy: -165.734 flat angles P-C4'-P energy: -106.756 tors. eta vs tors. theta energy: -169.556 Dist. restrs. and SS energy: 9.903 (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: 68 Temperature: 1.350000 Total energy: -1934.905571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.905571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.250615 (E_RNA) where: Base-Base interactions energy: -1283.838 where: short stacking energy: -518.406 Base-Backbone interact. energy: -0.050 local terms energy: -680.362695 where: bonds (distance) C4'-P energy: -148.023 bonds (distance) P-C4' energy: -157.736 flat angles C4'-P-C4' energy: -153.519 flat angles P-C4'-P energy: -82.602 tors. eta vs tors. theta energy: -138.483 Dist. restrs. and SS energy: 29.345 (S_DIST_RNA) chem. 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: -3156.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.797867 (E_RNA) where: Base-Base interactions energy: -2185.890 where: short stacking energy: -914.529 Base-Backbone interact. energy: -4.862 local terms energy: -975.046079 where: bonds (distance) C4'-P energy: -174.265 bonds (distance) P-C4' energy: -173.158 flat angles C4'-P-C4' energy: -206.267 flat angles P-C4'-P energy: -130.270 tors. eta vs tors. theta energy: -291.086 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -3058.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.608443 (E_RNA) where: Base-Base interactions energy: -2098.896 where: short stacking energy: -894.224 Base-Backbone interact. energy: -1.010 local terms energy: -960.702534 where: bonds (distance) C4'-P energy: -173.328 bonds (distance) P-C4' energy: -175.802 flat angles C4'-P-C4' energy: -192.298 flat angles P-C4'-P energy: -139.143 tors. eta vs tors. theta energy: -280.131 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2857.045716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.045716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.113948 (E_RNA) where: Base-Base interactions energy: -1939.680 where: short stacking energy: -827.312 Base-Backbone interact. energy: -2.180 local terms energy: -928.254333 where: bonds (distance) C4'-P energy: -168.525 bonds (distance) P-C4' energy: -178.016 flat angles C4'-P-C4' energy: -194.633 flat angles P-C4'-P energy: -122.878 tors. eta vs tors. theta energy: -264.202 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2864.365593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.365593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.215089 (E_RNA) where: Base-Base interactions energy: -1964.051 where: short stacking energy: -788.746 Base-Backbone interact. energy: -0.420 local terms energy: -907.744099 where: bonds (distance) C4'-P energy: -174.832 bonds (distance) P-C4' energy: -180.500 flat angles C4'-P-C4' energy: -175.956 flat angles P-C4'-P energy: -127.130 tors. eta vs tors. theta energy: -249.326 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2672.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.890438 (E_RNA) where: Base-Base interactions energy: -1822.773 where: short stacking energy: -739.880 Base-Backbone interact. energy: -1.952 local terms energy: -859.165292 where: bonds (distance) C4'-P energy: -158.912 bonds (distance) P-C4' energy: -153.490 flat angles C4'-P-C4' energy: -185.931 flat angles P-C4'-P energy: -117.204 tors. eta vs tors. theta energy: -243.629 Dist. restrs. and SS energy: 11.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2386.078141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.078141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.060093 (E_RNA) where: Base-Base interactions energy: -1604.156 where: short stacking energy: -646.222 Base-Backbone interact. energy: -2.638 local terms energy: -788.266201 where: bonds (distance) C4'-P energy: -155.539 bonds (distance) P-C4' energy: -169.349 flat angles C4'-P-C4' energy: -176.057 flat angles P-C4'-P energy: -104.754 tors. eta vs tors. theta energy: -182.567 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2313.107586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.107586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.682981 (E_RNA) where: Base-Base interactions energy: -1555.344 where: short stacking energy: -623.568 Base-Backbone interact. energy: -3.039 local terms energy: -768.299839 where: bonds (distance) C4'-P energy: -170.039 bonds (distance) P-C4' energy: -161.100 flat angles C4'-P-C4' energy: -152.581 flat angles P-C4'-P energy: -85.308 tors. eta vs tors. theta energy: -199.272 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2179.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.404829 (E_RNA) where: Base-Base interactions energy: -1490.026 where: short stacking energy: -622.444 Base-Backbone interact. energy: 0.187 local terms energy: -710.565240 where: bonds (distance) C4'-P energy: -139.660 bonds (distance) P-C4' energy: -142.925 flat angles C4'-P-C4' energy: -144.856 flat angles P-C4'-P energy: -103.110 tors. eta vs tors. theta energy: -180.014 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2011.213350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.213350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.297225 (E_RNA) where: Base-Base interactions energy: -1351.283 where: short stacking energy: -540.451 Base-Backbone interact. energy: 1.396 local terms energy: -676.409526 where: bonds (distance) C4'-P energy: -144.094 bonds (distance) P-C4' energy: -145.265 flat angles C4'-P-C4' energy: -151.322 flat angles P-C4'-P energy: -88.181 tors. eta vs tors. theta energy: -147.547 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1928.526965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.526965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.620775 (E_RNA) where: Base-Base interactions energy: -1320.604 where: short stacking energy: -511.026 Base-Backbone interact. energy: -2.167 local terms energy: -625.849762 where: bonds (distance) C4'-P energy: -118.356 bonds (distance) P-C4' energy: -140.447 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -86.380 tors. eta vs tors. theta energy: -141.306 Dist. restrs. and SS energy: 20.094 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -3129.789007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.789007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.365700 (E_RNA) where: Base-Base interactions energy: -2159.601 where: short stacking energy: -870.732 Base-Backbone interact. energy: -1.887 local terms energy: -980.877674 where: bonds (distance) C4'-P energy: -183.648 bonds (distance) P-C4' energy: -183.193 flat angles C4'-P-C4' energy: -202.796 flat angles P-C4'-P energy: -137.948 tors. eta vs tors. theta energy: -273.293 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -3093.444932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.444932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.473846 (E_RNA) where: Base-Base interactions energy: -2106.358 where: short stacking energy: -894.999 Base-Backbone interact. energy: -3.866 local terms energy: -988.250389 where: bonds (distance) C4'-P energy: -175.094 bonds (distance) P-C4' energy: -191.181 flat angles C4'-P-C4' energy: -209.370 flat angles P-C4'-P energy: -128.654 tors. eta vs tors. theta energy: -283.952 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2899.310282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.310282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.750160 (E_RNA) where: Base-Base interactions energy: -2011.509 where: short stacking energy: -814.697 Base-Backbone interact. energy: -3.336 local terms energy: -888.905255 where: bonds (distance) C4'-P energy: -175.714 bonds (distance) P-C4' energy: -160.644 flat angles C4'-P-C4' energy: -188.870 flat angles P-C4'-P energy: -119.321 tors. eta vs tors. theta energy: -244.356 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2806.985990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.985990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.929962 (E_RNA) where: Base-Base interactions energy: -1904.453 where: short stacking energy: -788.428 Base-Backbone interact. energy: 1.440 local terms energy: -917.917232 where: bonds (distance) C4'-P energy: -174.380 bonds (distance) P-C4' energy: -169.158 flat angles C4'-P-C4' energy: -195.857 flat angles P-C4'-P energy: -130.634 tors. eta vs tors. theta energy: -247.888 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2627.047795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.047795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.919646 (E_RNA) where: Base-Base interactions energy: -1788.102 where: short stacking energy: -734.790 Base-Backbone interact. energy: 1.387 local terms energy: -847.204829 where: bonds (distance) C4'-P energy: -172.312 bonds (distance) P-C4' energy: -148.793 flat angles C4'-P-C4' energy: -185.137 flat angles P-C4'-P energy: -119.289 tors. eta vs tors. theta energy: -221.674 Dist. restrs. and SS energy: 6.872 (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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2354.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.005023 (E_RNA) where: Base-Base interactions energy: -1586.305 where: short stacking energy: -637.372 Base-Backbone interact. energy: -1.334 local terms energy: -775.366773 where: bonds (distance) C4'-P energy: -147.244 bonds (distance) P-C4' energy: -180.682 flat angles C4'-P-C4' energy: -160.804 flat angles P-C4'-P energy: -103.036 tors. eta vs tors. theta energy: -183.600 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2320.359024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.359024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.953138 (E_RNA) where: Base-Base interactions energy: -1557.037 where: short stacking energy: -647.017 Base-Backbone interact. energy: 2.558 local terms energy: -779.474126 where: bonds (distance) C4'-P energy: -133.511 bonds (distance) P-C4' energy: -177.244 flat angles C4'-P-C4' energy: -164.198 flat angles P-C4'-P energy: -119.737 tors. eta vs tors. theta energy: -184.784 Dist. restrs. and SS energy: 13.594 (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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2194.979019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.979019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.300670 (E_RNA) where: Base-Base interactions energy: -1469.810 where: short stacking energy: -582.939 Base-Backbone interact. energy: -2.381 local terms energy: -744.109099 where: bonds (distance) C4'-P energy: -143.258 bonds (distance) P-C4' energy: -163.978 flat angles C4'-P-C4' energy: -170.219 flat angles P-C4'-P energy: -92.239 tors. eta vs tors. theta energy: -174.416 Dist. restrs. and SS energy: 21.322 (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: 70 Temperature: 1.300000 Total energy: -2071.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.669483 (E_RNA) where: Base-Base interactions energy: -1421.476 where: short stacking energy: -550.640 Base-Backbone interact. energy: 2.746 local terms energy: -669.939850 where: bonds (distance) C4'-P energy: -139.742 bonds (distance) P-C4' energy: -136.162 flat angles C4'-P-C4' energy: -158.640 flat angles P-C4'-P energy: -93.988 tors. eta vs tors. theta energy: -141.407 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1957.837500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.837500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.109788 (E_RNA) where: Base-Base interactions energy: -1359.028 where: short stacking energy: -536.732 Base-Backbone interact. energy: -0.787 local terms energy: -616.294602 where: bonds (distance) C4'-P energy: -111.400 bonds (distance) P-C4' energy: -153.140 flat angles C4'-P-C4' energy: -152.147 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -135.998 Dist. restrs. and SS energy: 18.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -3147.412914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.412914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.066326 (E_RNA) where: Base-Base interactions energy: -2156.886 where: short stacking energy: -893.600 Base-Backbone interact. energy: -0.459 local terms energy: -1001.721213 where: bonds (distance) C4'-P energy: -192.467 bonds (distance) P-C4' energy: -188.981 flat angles C4'-P-C4' energy: -200.279 flat angles P-C4'-P energy: -139.983 tors. eta vs tors. theta energy: -280.012 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -3002.589453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.589453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.884663 (E_RNA) where: Base-Base interactions energy: -2028.938 where: short stacking energy: -859.061 Base-Backbone interact. energy: -1.429 local terms energy: -977.517788 where: bonds (distance) C4'-P energy: -186.008 bonds (distance) P-C4' energy: -174.913 flat angles C4'-P-C4' energy: -193.909 flat angles P-C4'-P energy: -147.002 tors. eta vs tors. theta energy: -275.686 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2914.734731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.734731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.835321 (E_RNA) where: Base-Base interactions energy: -2021.221 where: short stacking energy: -794.760 Base-Backbone interact. energy: 2.716 local terms energy: -900.330397 where: bonds (distance) C4'-P energy: -171.675 bonds (distance) P-C4' energy: -175.982 flat angles C4'-P-C4' energy: -187.353 flat angles P-C4'-P energy: -116.333 tors. eta vs tors. theta energy: -248.987 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2772.794146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.794146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.100396 (E_RNA) where: Base-Base interactions energy: -1883.120 where: short stacking energy: -780.318 Base-Backbone interact. energy: -2.476 local terms energy: -898.503689 where: bonds (distance) C4'-P energy: -177.943 bonds (distance) P-C4' energy: -174.256 flat angles C4'-P-C4' energy: -190.539 flat angles P-C4'-P energy: -114.669 tors. eta vs tors. theta energy: -241.097 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2605.293076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.439210 (E_RNA) where: Base-Base interactions energy: -1797.921 where: short stacking energy: -745.918 Base-Backbone interact. energy: -1.987 local terms energy: -815.530856 where: bonds (distance) C4'-P energy: -160.590 bonds (distance) P-C4' energy: -146.854 flat angles C4'-P-C4' energy: -175.266 flat angles P-C4'-P energy: -112.810 tors. eta vs tors. theta energy: -220.010 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2436.574991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.227149 (E_RNA) where: Base-Base interactions energy: -1658.384 where: short stacking energy: -676.435 Base-Backbone interact. energy: -3.163 local terms energy: -789.679736 where: bonds (distance) C4'-P energy: -152.002 bonds (distance) P-C4' energy: -151.263 flat angles C4'-P-C4' energy: -188.863 flat angles P-C4'-P energy: -103.882 tors. eta vs tors. theta energy: -193.670 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2295.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.911878 (E_RNA) where: Base-Base interactions energy: -1534.167 where: short stacking energy: -634.822 Base-Backbone interact. energy: 2.154 local terms energy: -780.898535 where: bonds (distance) C4'-P energy: -158.249 bonds (distance) P-C4' energy: -151.160 flat angles C4'-P-C4' energy: -174.783 flat angles P-C4'-P energy: -111.334 tors. eta vs tors. theta energy: -185.372 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2187.413620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.413620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.067154 (E_RNA) where: Base-Base interactions energy: -1491.671 where: short stacking energy: -617.843 Base-Backbone interact. energy: 1.188 local terms energy: -721.584024 where: bonds (distance) C4'-P energy: -143.981 bonds (distance) P-C4' energy: -158.079 flat angles C4'-P-C4' energy: -157.180 flat angles P-C4'-P energy: -83.809 tors. eta vs tors. theta energy: -178.535 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2050.938621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.938621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.705826 (E_RNA) where: Base-Base interactions energy: -1406.650 where: short stacking energy: -565.178 Base-Backbone interact. energy: 2.159 local terms energy: -670.215468 where: bonds (distance) C4'-P energy: -124.746 bonds (distance) P-C4' energy: -159.133 flat angles C4'-P-C4' energy: -132.237 flat angles P-C4'-P energy: -87.569 tors. eta vs tors. theta energy: -166.530 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1935.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.998527 (E_RNA) where: Base-Base interactions energy: -1355.131 where: short stacking energy: -540.567 Base-Backbone interact. energy: -0.981 local terms energy: -594.887128 where: bonds (distance) C4'-P energy: -119.223 bonds (distance) P-C4' energy: -124.033 flat angles C4'-P-C4' energy: -126.296 flat angles P-C4'-P energy: -83.290 tors. eta vs tors. theta energy: -142.046 Dist. restrs. and SS energy: 15.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -3167.975445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.902412 (E_RNA) where: Base-Base interactions energy: -2185.211 where: short stacking energy: -883.097 Base-Backbone interact. energy: -5.794 local terms energy: -988.897629 where: bonds (distance) C4'-P energy: -180.445 bonds (distance) P-C4' energy: -197.611 flat angles C4'-P-C4' energy: -196.227 flat angles P-C4'-P energy: -143.158 tors. eta vs tors. theta energy: -271.456 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -3009.413752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.631208 (E_RNA) where: Base-Base interactions energy: -2038.849 where: short stacking energy: -888.234 Base-Backbone interact. energy: -3.815 local terms energy: -971.967385 where: bonds (distance) C4'-P energy: -191.582 bonds (distance) P-C4' energy: -165.346 flat angles C4'-P-C4' energy: -204.117 flat angles P-C4'-P energy: -127.020 tors. eta vs tors. theta energy: -283.903 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2915.450343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.450343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.050764 (E_RNA) where: Base-Base interactions energy: -1994.953 where: short stacking energy: -823.793 Base-Backbone interact. energy: -4.891 local terms energy: -923.206558 where: bonds (distance) C4'-P energy: -162.821 bonds (distance) P-C4' energy: -186.913 flat angles C4'-P-C4' energy: -187.290 flat angles P-C4'-P energy: -129.564 tors. eta vs tors. theta energy: -256.619 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2794.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.244360 (E_RNA) where: Base-Base interactions energy: -1883.947 where: short stacking energy: -797.351 Base-Backbone interact. energy: -3.916 local terms energy: -923.381749 where: bonds (distance) C4'-P energy: -162.904 bonds (distance) P-C4' energy: -175.569 flat angles C4'-P-C4' energy: -204.665 flat angles P-C4'-P energy: -127.217 tors. eta vs tors. theta energy: -253.027 Dist. restrs. and SS energy: 16.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2637.561475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.561475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.761106 (E_RNA) where: Base-Base interactions energy: -1809.877 where: short stacking energy: -755.711 Base-Backbone interact. energy: -2.003 local terms energy: -837.881587 where: bonds (distance) C4'-P energy: -160.760 bonds (distance) P-C4' energy: -150.595 flat angles C4'-P-C4' energy: -179.910 flat angles P-C4'-P energy: -115.445 tors. eta vs tors. theta energy: -231.171 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2413.916063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.916063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.390517 (E_RNA) where: Base-Base interactions energy: -1601.770 where: short stacking energy: -652.638 Base-Backbone interact. energy: 2.888 local terms energy: -825.508931 where: bonds (distance) C4'-P energy: -151.079 bonds (distance) P-C4' energy: -176.720 flat angles C4'-P-C4' energy: -172.718 flat angles P-C4'-P energy: -119.084 tors. eta vs tors. theta energy: -205.907 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2315.332452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.332452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.540808 (E_RNA) where: Base-Base interactions energy: -1558.104 where: short stacking energy: -635.832 Base-Backbone interact. energy: -1.239 local terms energy: -767.198366 where: bonds (distance) C4'-P energy: -147.554 bonds (distance) P-C4' energy: -148.475 flat angles C4'-P-C4' energy: -173.585 flat angles P-C4'-P energy: -109.845 tors. eta vs tors. theta energy: -187.740 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2201.266052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.266052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.780373 (E_RNA) where: Base-Base interactions energy: -1511.945 where: short stacking energy: -609.598 Base-Backbone interact. energy: 6.204 local terms energy: -712.040207 where: bonds (distance) C4'-P energy: -162.416 bonds (distance) P-C4' energy: -141.588 flat angles C4'-P-C4' energy: -143.612 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -174.135 Dist. restrs. and SS energy: 16.514 (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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2078.884421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.884421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.108915 (E_RNA) where: Base-Base interactions energy: -1385.890 where: short stacking energy: -539.677 Base-Backbone interact. energy: 3.220 local terms energy: -715.438382 where: bonds (distance) C4'-P energy: -151.032 bonds (distance) P-C4' energy: -160.455 flat angles C4'-P-C4' energy: -151.772 flat angles P-C4'-P energy: -91.074 tors. eta vs tors. theta energy: -161.106 Dist. restrs. and SS energy: 19.224 (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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1940.068351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.068351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.577626 (E_RNA) where: Base-Base interactions energy: -1291.647 where: short stacking energy: -514.149 Base-Backbone interact. energy: 0.154 local terms energy: -671.084415 where: bonds (distance) C4'-P energy: -134.969 bonds (distance) P-C4' energy: -142.054 flat angles C4'-P-C4' energy: -142.120 flat angles P-C4'-P energy: -101.018 tors. eta vs tors. theta energy: -150.923 Dist. restrs. and SS energy: 22.509 (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: 73 Temperature: 0.900000 Total energy: -3139.078940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.078940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.147479 (E_RNA) where: Base-Base interactions energy: -2143.239 where: short stacking energy: -908.308 Base-Backbone interact. energy: -2.720 local terms energy: -1001.188123 where: bonds (distance) C4'-P energy: -188.844 bonds (distance) P-C4' energy: -173.668 flat angles C4'-P-C4' energy: -207.190 flat angles P-C4'-P energy: -131.878 tors. eta vs tors. theta energy: -299.608 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -3032.756237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.756237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.310516 (E_RNA) where: Base-Base interactions energy: -2030.239 where: short stacking energy: -849.976 Base-Backbone interact. energy: -0.577 local terms energy: -1005.494980 where: bonds (distance) C4'-P energy: -180.022 bonds (distance) P-C4' energy: -186.461 flat angles C4'-P-C4' energy: -205.457 flat angles P-C4'-P energy: -140.910 tors. eta vs tors. theta energy: -292.646 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2900.238393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.238393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.337750 (E_RNA) where: Base-Base interactions energy: -1995.693 where: short stacking energy: -820.509 Base-Backbone interact. energy: -2.628 local terms energy: -910.017133 where: bonds (distance) C4'-P energy: -144.803 bonds (distance) P-C4' energy: -175.721 flat angles C4'-P-C4' energy: -189.891 flat angles P-C4'-P energy: -143.355 tors. eta vs tors. theta energy: -256.247 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2788.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.556520 (E_RNA) where: Base-Base interactions energy: -1878.145 where: short stacking energy: -791.311 Base-Backbone interact. energy: 6.211 local terms energy: -929.621852 where: bonds (distance) C4'-P energy: -174.279 bonds (distance) P-C4' energy: -177.018 flat angles C4'-P-C4' energy: -200.114 flat angles P-C4'-P energy: -127.877 tors. eta vs tors. theta energy: -250.334 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2638.213880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.213880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.473869 (E_RNA) where: Base-Base interactions energy: -1804.827 where: short stacking energy: -748.841 Base-Backbone interact. energy: 0.129 local terms energy: -851.776318 where: bonds (distance) C4'-P energy: -146.652 bonds (distance) P-C4' energy: -173.102 flat angles C4'-P-C4' energy: -186.272 flat angles P-C4'-P energy: -118.015 tors. eta vs tors. theta energy: -227.736 Dist. restrs. and SS energy: 18.260 (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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2442.945029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.945029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.467907 (E_RNA) where: Base-Base interactions energy: -1658.637 where: short stacking energy: -689.392 Base-Backbone interact. energy: 0.346 local terms energy: -801.176692 where: bonds (distance) C4'-P energy: -142.001 bonds (distance) P-C4' energy: -153.607 flat angles C4'-P-C4' energy: -183.798 flat angles P-C4'-P energy: -127.472 tors. eta vs tors. theta energy: -194.298 Dist. restrs. and SS energy: 16.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2369.455225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.455225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.578674 (E_RNA) where: Base-Base interactions energy: -1625.600 where: short stacking energy: -669.589 Base-Backbone interact. energy: -0.774 local terms energy: -755.204528 where: bonds (distance) C4'-P energy: -126.656 bonds (distance) P-C4' energy: -159.526 flat angles C4'-P-C4' energy: -170.450 flat angles P-C4'-P energy: -94.003 tors. eta vs tors. theta energy: -204.570 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2214.744790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.744790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.838168 (E_RNA) where: Base-Base interactions energy: -1506.104 where: short stacking energy: -615.469 Base-Backbone interact. energy: -2.958 local terms energy: -719.776689 where: bonds (distance) C4'-P energy: -141.772 bonds (distance) P-C4' energy: -139.677 flat angles C4'-P-C4' energy: -160.168 flat angles P-C4'-P energy: -112.266 tors. eta vs tors. theta energy: -165.894 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2026.496185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.496185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.263575 (E_RNA) where: Base-Base interactions energy: -1389.104 where: short stacking energy: -549.167 Base-Backbone interact. energy: 0.079 local terms energy: -665.238273 where: bonds (distance) C4'-P energy: -131.454 bonds (distance) P-C4' energy: -135.337 flat angles C4'-P-C4' energy: -162.309 flat angles P-C4'-P energy: -69.007 tors. eta vs tors. theta energy: -167.131 Dist. restrs. and SS energy: 27.767 (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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1975.661397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.661397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.509600 (E_RNA) where: Base-Base interactions energy: -1355.828 where: short stacking energy: -533.803 Base-Backbone interact. energy: -1.948 local terms energy: -640.733854 where: bonds (distance) C4'-P energy: -140.142 bonds (distance) P-C4' energy: -148.001 flat angles C4'-P-C4' energy: -149.629 flat angles P-C4'-P energy: -77.182 tors. eta vs tors. theta energy: -125.780 Dist. restrs. and SS energy: 22.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -3142.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.154507 (E_RNA) where: Base-Base interactions energy: -2135.668 where: short stacking energy: -886.875 Base-Backbone interact. energy: -0.735 local terms energy: -1019.751667 where: bonds (distance) C4'-P energy: -189.628 bonds (distance) P-C4' energy: -188.011 flat angles C4'-P-C4' energy: -217.507 flat angles P-C4'-P energy: -142.277 tors. eta vs tors. theta energy: -282.329 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -3033.716180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.716180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.087345 (E_RNA) where: Base-Base interactions energy: -2042.503 where: short stacking energy: -870.123 Base-Backbone interact. energy: -1.804 local terms energy: -992.779965 where: bonds (distance) C4'-P energy: -171.065 bonds (distance) P-C4' energy: -171.500 flat angles C4'-P-C4' energy: -215.848 flat angles P-C4'-P energy: -154.727 tors. eta vs tors. theta energy: -279.640 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2856.481549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.481549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.693444 (E_RNA) where: Base-Base interactions energy: -1972.806 where: short stacking energy: -793.794 Base-Backbone interact. energy: -3.862 local terms energy: -885.025433 where: bonds (distance) C4'-P energy: -143.557 bonds (distance) P-C4' energy: -175.262 flat angles C4'-P-C4' energy: -190.548 flat angles P-C4'-P energy: -131.416 tors. eta vs tors. theta energy: -244.243 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2762.252738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.252738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.227000 (E_RNA) where: Base-Base interactions energy: -1922.922 where: short stacking energy: -815.131 Base-Backbone interact. energy: 1.211 local terms energy: -853.516618 where: bonds (distance) C4'-P energy: -148.002 bonds (distance) P-C4' energy: -139.367 flat angles C4'-P-C4' energy: -211.619 flat angles P-C4'-P energy: -117.227 tors. eta vs tors. theta energy: -237.302 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2652.144532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.144532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.355803 (E_RNA) where: Base-Base interactions energy: -1821.235 where: short stacking energy: -749.001 Base-Backbone interact. energy: -2.882 local terms energy: -835.238044 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -171.242 flat angles C4'-P-C4' energy: -190.732 flat angles P-C4'-P energy: -113.839 tors. eta vs tors. theta energy: -234.049 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2481.010489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.010489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.889316 (E_RNA) where: Base-Base interactions energy: -1692.875 where: short stacking energy: -698.291 Base-Backbone interact. energy: -0.528 local terms energy: -795.486832 where: bonds (distance) C4'-P energy: -142.094 bonds (distance) P-C4' energy: -155.386 flat angles C4'-P-C4' energy: -179.196 flat angles P-C4'-P energy: -112.036 tors. eta vs tors. theta energy: -206.775 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2429.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.848576 (E_RNA) where: Base-Base interactions energy: -1630.968 where: short stacking energy: -678.857 Base-Backbone interact. energy: 1.330 local terms energy: -806.210873 where: bonds (distance) C4'-P energy: -150.866 bonds (distance) P-C4' energy: -148.986 flat angles C4'-P-C4' energy: -175.774 flat angles P-C4'-P energy: -120.858 tors. eta vs tors. theta energy: -209.727 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2205.737589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.737589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.708869 (E_RNA) where: Base-Base interactions energy: -1516.370 where: short stacking energy: -650.318 Base-Backbone interact. energy: 6.432 local terms energy: -724.771346 where: bonds (distance) C4'-P energy: -143.688 bonds (distance) P-C4' energy: -137.152 flat angles C4'-P-C4' energy: -171.387 flat angles P-C4'-P energy: -90.832 tors. eta vs tors. theta energy: -181.712 Dist. restrs. and SS energy: 28.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2069.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.685889 (E_RNA) where: Base-Base interactions energy: -1431.471 where: short stacking energy: -564.322 Base-Backbone interact. energy: 5.080 local terms energy: -676.295088 where: bonds (distance) C4'-P energy: -127.332 bonds (distance) P-C4' energy: -138.663 flat angles C4'-P-C4' energy: -158.337 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -152.558 Dist. restrs. and SS energy: 33.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1936.135359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.135359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.872480 (E_RNA) where: Base-Base interactions energy: -1340.262 where: short stacking energy: -570.739 Base-Backbone interact. energy: -1.497 local terms energy: -625.113133 where: bonds (distance) C4'-P energy: -134.165 bonds (distance) P-C4' energy: -115.682 flat angles C4'-P-C4' energy: -139.169 flat angles P-C4'-P energy: -102.122 tors. eta vs tors. theta energy: -133.976 Dist. restrs. and SS energy: 30.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -3138.708774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.708774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.634857 (E_RNA) where: Base-Base interactions energy: -2151.675 where: short stacking energy: -910.420 Base-Backbone interact. energy: -1.579 local terms energy: -994.380508 where: bonds (distance) C4'-P energy: -188.116 bonds (distance) P-C4' energy: -182.205 flat angles C4'-P-C4' energy: -207.478 flat angles P-C4'-P energy: -140.215 tors. eta vs tors. theta energy: -276.366 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -3037.414879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.414879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.710792 (E_RNA) where: Base-Base interactions energy: -2051.918 where: short stacking energy: -851.640 Base-Backbone interact. energy: 3.296 local terms energy: -992.088194 where: bonds (distance) C4'-P energy: -184.596 bonds (distance) P-C4' energy: -183.762 flat angles C4'-P-C4' energy: -205.153 flat angles P-C4'-P energy: -133.522 tors. eta vs tors. theta energy: -285.055 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2888.033073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.033073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.973441 (E_RNA) where: Base-Base interactions energy: -1956.636 where: short stacking energy: -807.685 Base-Backbone interact. energy: -3.525 local terms energy: -937.813241 where: bonds (distance) C4'-P energy: -175.445 bonds (distance) P-C4' energy: -182.853 flat angles C4'-P-C4' energy: -186.274 flat angles P-C4'-P energy: -132.810 tors. eta vs tors. theta energy: -260.431 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2782.842020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.842020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.507867 (E_RNA) where: Base-Base interactions energy: -1904.036 where: short stacking energy: -780.841 Base-Backbone interact. energy: -3.471 local terms energy: -885.001061 where: bonds (distance) C4'-P energy: -171.031 bonds (distance) P-C4' energy: -166.286 flat angles C4'-P-C4' energy: -200.859 flat angles P-C4'-P energy: -105.171 tors. eta vs tors. theta energy: -241.654 Dist. restrs. and SS energy: 9.666 (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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2696.141692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.141692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.625580 (E_RNA) where: Base-Base interactions energy: -1866.568 where: short stacking energy: -740.185 Base-Backbone interact. energy: 9.263 local terms energy: -845.320922 where: bonds (distance) C4'-P energy: -170.132 bonds (distance) P-C4' energy: -154.581 flat angles C4'-P-C4' energy: -178.279 flat angles P-C4'-P energy: -103.441 tors. eta vs tors. theta energy: -238.888 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2447.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.582118 (E_RNA) where: Base-Base interactions energy: -1668.580 where: short stacking energy: -678.721 Base-Backbone interact. energy: -0.150 local terms energy: -783.852309 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -165.712 flat angles C4'-P-C4' energy: -181.417 flat angles P-C4'-P energy: -108.819 tors. eta vs tors. theta energy: -193.410 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2429.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.038635 (E_RNA) where: Base-Base interactions energy: -1647.399 where: short stacking energy: -699.677 Base-Backbone interact. energy: 5.846 local terms energy: -799.486292 where: bonds (distance) C4'-P energy: -147.951 bonds (distance) P-C4' energy: -174.852 flat angles C4'-P-C4' energy: -167.304 flat angles P-C4'-P energy: -106.057 tors. eta vs tors. theta energy: -203.322 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2165.951692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.951692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.187604 (E_RNA) where: Base-Base interactions energy: -1464.401 where: short stacking energy: -588.297 Base-Backbone interact. energy: -3.192 local terms energy: -712.594811 where: bonds (distance) C4'-P energy: -146.449 bonds (distance) P-C4' energy: -146.988 flat angles C4'-P-C4' energy: -156.940 flat angles P-C4'-P energy: -91.708 tors. eta vs tors. theta energy: -170.510 Dist. restrs. and SS energy: 14.236 (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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -2069.417594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.417594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.581359 (E_RNA) where: Base-Base interactions energy: -1399.574 where: short stacking energy: -550.634 Base-Backbone interact. energy: -3.442 local terms energy: -691.565262 where: bonds (distance) C4'-P energy: -140.857 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -157.971 flat angles P-C4'-P energy: -108.419 tors. eta vs tors. theta energy: -146.773 Dist. restrs. and SS energy: 25.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -2041.329546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.329546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.072049 (E_RNA) where: Base-Base interactions energy: -1401.664 where: short stacking energy: -539.384 Base-Backbone interact. energy: -1.837 local terms energy: -651.571101 where: bonds (distance) C4'-P energy: -140.685 bonds (distance) P-C4' energy: -116.430 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -95.343 tors. eta vs tors. theta energy: -154.463 Dist. restrs. and SS energy: 13.743 (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: 76 Temperature: 0.900000 Total energy: -3133.477826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.477826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.517752 (E_RNA) where: Base-Base interactions energy: -2163.693 where: short stacking energy: -896.358 Base-Backbone interact. energy: -2.436 local terms energy: -975.388903 where: bonds (distance) C4'-P energy: -170.792 bonds (distance) P-C4' energy: -172.117 flat angles C4'-P-C4' energy: -209.939 flat angles P-C4'-P energy: -142.660 tors. eta vs tors. theta energy: -279.880 Dist. restrs. and SS energy: 8.040 (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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -3049.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.114202 (E_RNA) where: Base-Base interactions energy: -2065.266 where: short stacking energy: -871.413 Base-Backbone interact. energy: -4.907 local terms energy: -981.940754 where: bonds (distance) C4'-P energy: -178.590 bonds (distance) P-C4' energy: -174.675 flat angles C4'-P-C4' energy: -205.839 flat angles P-C4'-P energy: -137.891 tors. eta vs tors. theta energy: -284.947 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2915.768618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.768618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.232188 (E_RNA) where: Base-Base interactions energy: -1998.701 where: short stacking energy: -780.439 Base-Backbone interact. energy: -4.781 local terms energy: -918.750560 where: bonds (distance) C4'-P energy: -164.218 bonds (distance) P-C4' energy: -173.212 flat angles C4'-P-C4' energy: -203.123 flat angles P-C4'-P energy: -139.111 tors. eta vs tors. theta energy: -239.086 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2783.245103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.245103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.167161 (E_RNA) where: Base-Base interactions energy: -1896.114 where: short stacking energy: -773.948 Base-Backbone interact. energy: -1.551 local terms energy: -900.503061 where: bonds (distance) C4'-P energy: -172.278 bonds (distance) P-C4' energy: -154.624 flat angles C4'-P-C4' energy: -203.200 flat angles P-C4'-P energy: -136.362 tors. eta vs tors. theta energy: -234.039 Dist. restrs. and SS energy: 14.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2696.495319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.495319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.636694 (E_RNA) where: Base-Base interactions energy: -1881.515 where: short stacking energy: -754.422 Base-Backbone interact. energy: 4.754 local terms energy: -825.875495 where: bonds (distance) C4'-P energy: -133.957 bonds (distance) P-C4' energy: -172.178 flat angles C4'-P-C4' energy: -167.589 flat angles P-C4'-P energy: -114.931 tors. eta vs tors. theta energy: -237.221 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2438.582525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.582525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.442066 (E_RNA) where: Base-Base interactions energy: -1648.426 where: short stacking energy: -694.178 Base-Backbone interact. energy: -0.206 local terms energy: -797.809956 where: bonds (distance) C4'-P energy: -159.584 bonds (distance) P-C4' energy: -133.320 flat angles C4'-P-C4' energy: -173.951 flat angles P-C4'-P energy: -117.647 tors. eta vs tors. theta energy: -213.308 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2349.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.363913 (E_RNA) where: Base-Base interactions energy: -1603.862 where: short stacking energy: -660.045 Base-Backbone interact. energy: -1.337 local terms energy: -764.164953 where: bonds (distance) C4'-P energy: -136.191 bonds (distance) P-C4' energy: -167.928 flat angles C4'-P-C4' energy: -169.183 flat angles P-C4'-P energy: -101.754 tors. eta vs tors. theta energy: -189.109 Dist. restrs. and SS energy: 19.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2248.297961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.884464 (E_RNA) where: Base-Base interactions energy: -1549.357 where: short stacking energy: -610.102 Base-Backbone interact. energy: -0.292 local terms energy: -713.235875 where: bonds (distance) C4'-P energy: -116.229 bonds (distance) P-C4' energy: -138.151 flat angles C4'-P-C4' energy: -144.746 flat angles P-C4'-P energy: -110.360 tors. eta vs tors. theta energy: -203.750 Dist. restrs. and SS energy: 14.587 (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: 76 Temperature: 1.300000 Total energy: -2075.772710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.772710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.426075 (E_RNA) where: Base-Base interactions energy: -1435.913 where: short stacking energy: -562.456 Base-Backbone interact. energy: 4.596 local terms energy: -665.109554 where: bonds (distance) C4'-P energy: -150.907 bonds (distance) P-C4' energy: -126.555 flat angles C4'-P-C4' energy: -139.362 flat angles P-C4'-P energy: -86.057 tors. eta vs tors. theta energy: -162.228 Dist. restrs. and SS energy: 20.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1988.887953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.887953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.505099 (E_RNA) where: Base-Base interactions energy: -1361.187 where: short stacking energy: -543.997 Base-Backbone interact. energy: 0.333 local terms energy: -648.651416 where: bonds (distance) C4'-P energy: -132.736 bonds (distance) P-C4' energy: -141.097 flat angles C4'-P-C4' energy: -159.987 flat angles P-C4'-P energy: -72.414 tors. eta vs tors. theta energy: -142.417 Dist. restrs. and SS energy: 20.617 (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: 77 Temperature: 0.900000 Total energy: -3097.337012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.569199 (E_RNA) where: Base-Base interactions energy: -2110.275 where: short stacking energy: -895.519 Base-Backbone interact. energy: -6.326 local terms energy: -989.968095 where: bonds (distance) C4'-P energy: -189.197 bonds (distance) P-C4' energy: -186.369 flat angles C4'-P-C4' energy: -202.110 flat angles P-C4'-P energy: -130.558 tors. eta vs tors. theta energy: -281.734 Dist. restrs. and SS energy: 9.232 (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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -3073.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.181919 (E_RNA) where: Base-Base interactions energy: -2119.784 where: short stacking energy: -863.706 Base-Backbone interact. energy: -4.233 local terms energy: -954.164551 where: bonds (distance) C4'-P energy: -192.501 bonds (distance) P-C4' energy: -159.543 flat angles C4'-P-C4' energy: -190.385 flat angles P-C4'-P energy: -124.592 tors. eta vs tors. theta energy: -287.144 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2880.007470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.253861 (E_RNA) where: Base-Base interactions energy: -1996.550 where: short stacking energy: -789.390 Base-Backbone interact. energy: -1.095 local terms energy: -890.609203 where: bonds (distance) C4'-P energy: -175.690 bonds (distance) P-C4' energy: -170.879 flat angles C4'-P-C4' energy: -182.726 flat angles P-C4'-P energy: -107.307 tors. eta vs tors. theta energy: -254.008 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2819.353056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.353056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.560910 (E_RNA) where: Base-Base interactions energy: -1936.022 where: short stacking energy: -782.447 Base-Backbone interact. energy: -0.028 local terms energy: -892.510893 where: bonds (distance) C4'-P energy: -157.086 bonds (distance) P-C4' energy: -175.636 flat angles C4'-P-C4' energy: -195.485 flat angles P-C4'-P energy: -120.288 tors. eta vs tors. theta energy: -244.016 Dist. restrs. and SS energy: 9.208 (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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2656.008917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.008917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.082796 (E_RNA) where: Base-Base interactions energy: -1817.469 where: short stacking energy: -732.415 Base-Backbone interact. energy: 0.548 local terms energy: -848.161607 where: bonds (distance) C4'-P energy: -165.525 bonds (distance) P-C4' energy: -161.820 flat angles C4'-P-C4' energy: -181.729 flat angles P-C4'-P energy: -117.857 tors. eta vs tors. theta energy: -221.230 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2404.681715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.681715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.960793 (E_RNA) where: Base-Base interactions energy: -1615.926 where: short stacking energy: -664.262 Base-Backbone interact. energy: -3.931 local terms energy: -797.103680 where: bonds (distance) C4'-P energy: -130.172 bonds (distance) P-C4' energy: -177.654 flat angles C4'-P-C4' energy: -172.224 flat angles P-C4'-P energy: -110.429 tors. eta vs tors. theta energy: -206.624 Dist. restrs. and SS energy: 12.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2369.318201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.318201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.722201 (E_RNA) where: Base-Base interactions energy: -1594.068 where: short stacking energy: -648.229 Base-Backbone interact. energy: -2.412 local terms energy: -785.242759 where: bonds (distance) C4'-P energy: -152.464 bonds (distance) P-C4' energy: -148.303 flat angles C4'-P-C4' energy: -181.069 flat angles P-C4'-P energy: -118.212 tors. eta vs tors. theta energy: -185.195 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2242.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.338908 (E_RNA) where: Base-Base interactions energy: -1495.004 where: short stacking energy: -602.890 Base-Backbone interact. energy: -0.396 local terms energy: -760.938780 where: bonds (distance) C4'-P energy: -144.874 bonds (distance) P-C4' energy: -144.429 flat angles C4'-P-C4' energy: -171.407 flat angles P-C4'-P energy: -116.795 tors. eta vs tors. theta energy: -183.433 Dist. restrs. and SS energy: 13.531 (S_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: 77 Temperature: 1.300000 Total energy: -2036.286572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.286572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.393541 (E_RNA) where: Base-Base interactions energy: -1356.746 where: short stacking energy: -571.789 Base-Backbone interact. energy: 0.649 local terms energy: -699.296094 where: bonds (distance) C4'-P energy: -140.130 bonds (distance) P-C4' energy: -151.394 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -98.413 tors. eta vs tors. theta energy: -159.292 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1853.417569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.417569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.654458 (E_RNA) where: Base-Base interactions energy: -1277.801 where: short stacking energy: -535.088 Base-Backbone interact. energy: 2.836 local terms energy: -606.689475 where: bonds (distance) C4'-P energy: -107.923 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -152.493 flat angles P-C4'-P energy: -79.433 tors. eta vs tors. theta energy: -130.870 Dist. restrs. and SS energy: 28.237 (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: 78 Temperature: 0.900000 Total energy: -3096.605659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.605659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.971828 (E_RNA) where: Base-Base interactions energy: -2130.313 where: short stacking energy: -876.951 Base-Backbone interact. energy: -0.942 local terms energy: -973.717497 where: bonds (distance) C4'-P energy: -171.016 bonds (distance) P-C4' energy: -182.107 flat angles C4'-P-C4' energy: -206.002 flat angles P-C4'-P energy: -137.689 tors. eta vs tors. theta energy: -276.904 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -3056.443776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.049632 (E_RNA) where: Base-Base interactions energy: -2101.429 where: short stacking energy: -881.053 Base-Backbone interact. energy: -6.474 local terms energy: -950.147087 where: bonds (distance) C4'-P energy: -162.684 bonds (distance) P-C4' energy: -174.650 flat angles C4'-P-C4' energy: -195.218 flat angles P-C4'-P energy: -146.578 tors. eta vs tors. theta energy: -271.017 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2871.488781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.086577 (E_RNA) where: Base-Base interactions energy: -1959.119 where: short stacking energy: -782.695 Base-Backbone interact. energy: -0.140 local terms energy: -922.828257 where: bonds (distance) C4'-P energy: -172.262 bonds (distance) P-C4' energy: -183.106 flat angles C4'-P-C4' energy: -189.371 flat angles P-C4'-P energy: -133.627 tors. eta vs tors. theta energy: -244.463 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2821.012218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.573772 (E_RNA) where: Base-Base interactions energy: -1946.081 where: short stacking energy: -809.470 Base-Backbone interact. energy: -1.858 local terms energy: -881.634628 where: bonds (distance) C4'-P energy: -154.526 bonds (distance) P-C4' energy: -169.136 flat angles C4'-P-C4' energy: -191.148 flat angles P-C4'-P energy: -122.600 tors. eta vs tors. theta energy: -244.224 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2646.595396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.595396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.514325 (E_RNA) where: Base-Base interactions energy: -1802.648 where: short stacking energy: -750.380 Base-Backbone interact. energy: -2.746 local terms energy: -846.120346 where: bonds (distance) C4'-P energy: -174.948 bonds (distance) P-C4' energy: -169.793 flat angles C4'-P-C4' energy: -175.862 flat angles P-C4'-P energy: -95.398 tors. eta vs tors. theta energy: -230.119 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2421.182218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.609347 (E_RNA) where: Base-Base interactions energy: -1636.743 where: short stacking energy: -668.035 Base-Backbone interact. energy: -2.770 local terms energy: -789.095726 where: bonds (distance) C4'-P energy: -152.516 bonds (distance) P-C4' energy: -162.139 flat angles C4'-P-C4' energy: -169.970 flat angles P-C4'-P energy: -111.050 tors. eta vs tors. theta energy: -193.420 Dist. restrs. and SS energy: 7.427 (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: 78 Temperature: 1.200000 Total energy: -2369.296325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.296325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.700556 (E_RNA) where: Base-Base interactions energy: -1636.063 where: short stacking energy: -655.593 Base-Backbone interact. energy: -0.290 local terms energy: -744.348261 where: bonds (distance) C4'-P energy: -148.164 bonds (distance) P-C4' energy: -173.109 flat angles C4'-P-C4' energy: -155.614 flat angles P-C4'-P energy: -85.105 tors. eta vs tors. theta energy: -182.357 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2244.892481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.892481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.925872 (E_RNA) where: Base-Base interactions energy: -1520.480 where: short stacking energy: -626.330 Base-Backbone interact. energy: 1.154 local terms energy: -734.600021 where: bonds (distance) C4'-P energy: -146.686 bonds (distance) P-C4' energy: -145.941 flat angles C4'-P-C4' energy: -155.150 flat angles P-C4'-P energy: -98.207 tors. eta vs tors. theta energy: -188.616 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2154.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.818918 (E_RNA) where: Base-Base interactions energy: -1447.844 where: short stacking energy: -590.803 Base-Backbone interact. energy: 0.833 local terms energy: -722.807282 where: bonds (distance) C4'-P energy: -160.896 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -157.285 flat angles P-C4'-P energy: -102.341 tors. eta vs tors. theta energy: -169.744 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1869.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.425411 (E_RNA) where: Base-Base interactions energy: -1272.688 where: short stacking energy: -504.954 Base-Backbone interact. energy: 1.180 local terms energy: -634.916955 where: bonds (distance) C4'-P energy: -139.587 bonds (distance) P-C4' energy: -150.439 flat angles C4'-P-C4' energy: -155.763 flat angles P-C4'-P energy: -83.844 tors. eta vs tors. theta energy: -105.283 Dist. restrs. and SS energy: 37.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -3126.793725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.793725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.141688 (E_RNA) where: Base-Base interactions energy: -2166.636 where: short stacking energy: -895.047 Base-Backbone interact. energy: -3.142 local terms energy: -966.363607 where: bonds (distance) C4'-P energy: -170.900 bonds (distance) P-C4' energy: -186.531 flat angles C4'-P-C4' energy: -186.590 flat angles P-C4'-P energy: -139.926 tors. eta vs tors. theta energy: -282.417 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -3049.341922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.341922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.157651 (E_RNA) where: Base-Base interactions energy: -2093.323 where: short stacking energy: -860.547 Base-Backbone interact. energy: -3.016 local terms energy: -955.818930 where: bonds (distance) C4'-P energy: -177.053 bonds (distance) P-C4' energy: -171.659 flat angles C4'-P-C4' energy: -212.121 flat angles P-C4'-P energy: -127.348 tors. eta vs tors. theta energy: -267.639 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2840.757080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.757080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.537732 (E_RNA) where: Base-Base interactions energy: -1950.068 where: short stacking energy: -784.718 Base-Backbone interact. energy: -2.511 local terms energy: -901.958581 where: bonds (distance) C4'-P energy: -169.750 bonds (distance) P-C4' energy: -169.311 flat angles C4'-P-C4' energy: -191.615 flat angles P-C4'-P energy: -116.139 tors. eta vs tors. theta energy: -255.143 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2774.306571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.306571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.595209 (E_RNA) where: Base-Base interactions energy: -1893.435 where: short stacking energy: -775.476 Base-Backbone interact. energy: -1.896 local terms energy: -887.264173 where: bonds (distance) C4'-P energy: -139.687 bonds (distance) P-C4' energy: -185.353 flat angles C4'-P-C4' energy: -185.095 flat angles P-C4'-P energy: -127.674 tors. eta vs tors. theta energy: -249.454 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2660.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.542303 (E_RNA) where: Base-Base interactions energy: -1811.624 where: short stacking energy: -745.202 Base-Backbone interact. energy: 1.740 local terms energy: -856.658608 where: bonds (distance) C4'-P energy: -161.238 bonds (distance) P-C4' energy: -163.403 flat angles C4'-P-C4' energy: -180.319 flat angles P-C4'-P energy: -118.135 tors. eta vs tors. theta energy: -233.564 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2441.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.981987 (E_RNA) where: Base-Base interactions energy: -1662.587 where: short stacking energy: -655.245 Base-Backbone interact. energy: 3.392 local terms energy: -794.787285 where: bonds (distance) C4'-P energy: -154.854 bonds (distance) P-C4' energy: -137.025 flat angles C4'-P-C4' energy: -171.195 flat angles P-C4'-P energy: -133.664 tors. eta vs tors. theta energy: -198.050 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2381.402137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.402137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.430352 (E_RNA) where: Base-Base interactions energy: -1627.632 where: short stacking energy: -652.480 Base-Backbone interact. energy: -4.297 local terms energy: -759.500569 where: bonds (distance) C4'-P energy: -129.553 bonds (distance) P-C4' energy: -153.917 flat angles C4'-P-C4' energy: -174.022 flat angles P-C4'-P energy: -106.630 tors. eta vs tors. theta energy: -195.379 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2186.889964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.889964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.323287 (E_RNA) where: Base-Base interactions energy: -1478.346 where: short stacking energy: -591.438 Base-Backbone interact. energy: 1.679 local terms energy: -736.656686 where: bonds (distance) C4'-P energy: -159.591 bonds (distance) P-C4' energy: -152.133 flat angles C4'-P-C4' energy: -172.034 flat angles P-C4'-P energy: -88.227 tors. eta vs tors. theta energy: -164.672 Dist. restrs. and SS energy: 26.433 (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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2109.847463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.847463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.301573 (E_RNA) where: Base-Base interactions energy: -1436.836 where: short stacking energy: -581.883 Base-Backbone interact. energy: 4.358 local terms energy: -687.823164 where: bonds (distance) C4'-P energy: -141.179 bonds (distance) P-C4' energy: -160.251 flat angles C4'-P-C4' energy: -116.196 flat angles P-C4'-P energy: -92.148 tors. eta vs tors. theta energy: -178.048 Dist. restrs. and SS energy: 10.454 (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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1879.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.420661 (E_RNA) where: Base-Base interactions energy: -1270.530 where: short stacking energy: -460.893 Base-Backbone interact. energy: 6.180 local terms energy: -650.070137 where: bonds (distance) C4'-P energy: -153.213 bonds (distance) P-C4' energy: -150.100 flat angles C4'-P-C4' energy: -142.482 flat angles P-C4'-P energy: -95.958 tors. eta vs tors. theta energy: -108.317 Dist. restrs. and SS energy: 34.934 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -3143.677997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.677997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.038393 (E_RNA) where: Base-Base interactions energy: -2142.446 where: short stacking energy: -907.120 Base-Backbone interact. energy: -4.121 local terms energy: -1001.470846 where: bonds (distance) C4'-P energy: -179.629 bonds (distance) P-C4' energy: -196.755 flat angles C4'-P-C4' energy: -202.271 flat angles P-C4'-P energy: -148.140 tors. eta vs tors. theta energy: -274.675 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -3056.657729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.657729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.384959 (E_RNA) where: Base-Base interactions energy: -2094.946 where: short stacking energy: -859.910 Base-Backbone interact. energy: -2.131 local terms energy: -965.308381 where: bonds (distance) C4'-P energy: -178.260 bonds (distance) P-C4' energy: -188.187 flat angles C4'-P-C4' energy: -193.421 flat angles P-C4'-P energy: -128.684 tors. eta vs tors. theta energy: -276.756 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2851.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.715038 (E_RNA) where: Base-Base interactions energy: -1943.988 where: short stacking energy: -786.387 Base-Backbone interact. energy: -4.843 local terms energy: -910.884406 where: bonds (distance) C4'-P energy: -161.072 bonds (distance) P-C4' energy: -176.504 flat angles C4'-P-C4' energy: -196.852 flat angles P-C4'-P energy: -131.153 tors. eta vs tors. theta energy: -245.304 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2804.849095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.849095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.541592 (E_RNA) where: Base-Base interactions energy: -1921.036 where: short stacking energy: -807.148 Base-Backbone interact. energy: -0.835 local terms energy: -893.670963 where: bonds (distance) C4'-P energy: -146.290 bonds (distance) P-C4' energy: -165.845 flat angles C4'-P-C4' energy: -199.897 flat angles P-C4'-P energy: -130.113 tors. eta vs tors. theta energy: -251.526 Dist. restrs. and SS energy: 10.692 (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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2575.723884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.723884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.861701 (E_RNA) where: Base-Base interactions energy: -1718.771 where: short stacking energy: -703.457 Base-Backbone interact. energy: -1.317 local terms energy: -864.774228 where: bonds (distance) C4'-P energy: -162.539 bonds (distance) P-C4' energy: -165.039 flat angles C4'-P-C4' energy: -183.548 flat angles P-C4'-P energy: -134.386 tors. eta vs tors. theta energy: -219.262 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2450.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.955613 (E_RNA) where: Base-Base interactions energy: -1623.593 where: short stacking energy: -670.039 Base-Backbone interact. energy: -0.088 local terms energy: -836.275374 where: bonds (distance) C4'-P energy: -149.142 bonds (distance) P-C4' energy: -171.530 flat angles C4'-P-C4' energy: -181.395 flat angles P-C4'-P energy: -123.589 tors. eta vs tors. theta energy: -210.619 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2363.037177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.037177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.613307 (E_RNA) where: Base-Base interactions energy: -1604.648 where: short stacking energy: -634.397 Base-Backbone interact. energy: -0.824 local terms energy: -763.141063 where: bonds (distance) C4'-P energy: -163.051 bonds (distance) P-C4' energy: -144.493 flat angles C4'-P-C4' energy: -155.597 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -189.852 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2239.129623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.129623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.039352 (E_RNA) where: Base-Base interactions energy: -1519.864 where: short stacking energy: -597.335 Base-Backbone interact. energy: 5.096 local terms energy: -740.271855 where: bonds (distance) C4'-P energy: -155.369 bonds (distance) P-C4' energy: -144.937 flat angles C4'-P-C4' energy: -162.618 flat angles P-C4'-P energy: -96.297 tors. eta vs tors. theta energy: -181.051 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2083.060245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.060245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.823843 (E_RNA) where: Base-Base interactions energy: -1414.553 where: short stacking energy: -554.535 Base-Backbone interact. energy: -2.522 local terms energy: -676.748066 where: bonds (distance) C4'-P energy: -142.587 bonds (distance) P-C4' energy: -139.564 flat angles C4'-P-C4' energy: -157.786 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -161.186 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1864.681026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.681026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.642859 (E_RNA) where: Base-Base interactions energy: -1232.103 where: short stacking energy: -479.698 Base-Backbone interact. energy: 3.031 local terms energy: -671.571542 where: bonds (distance) C4'-P energy: -115.409 bonds (distance) P-C4' energy: -180.341 flat angles C4'-P-C4' energy: -147.788 flat angles P-C4'-P energy: -98.530 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 35.962 (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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -3150.442411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.442411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.113958 (E_RNA) where: Base-Base interactions energy: -2171.851 where: short stacking energy: -911.033 Base-Backbone interact. energy: 1.782 local terms energy: -984.045042 where: bonds (distance) C4'-P energy: -172.368 bonds (distance) P-C4' energy: -179.315 flat angles C4'-P-C4' energy: -205.597 flat angles P-C4'-P energy: -142.751 tors. eta vs tors. theta energy: -284.014 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -3053.382724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.382724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.970765 (E_RNA) where: Base-Base interactions energy: -2064.477 where: short stacking energy: -843.445 Base-Backbone interact. energy: 0.931 local terms energy: -997.424518 where: bonds (distance) C4'-P energy: -191.799 bonds (distance) P-C4' energy: -174.252 flat angles C4'-P-C4' energy: -215.515 flat angles P-C4'-P energy: -133.304 tors. eta vs tors. theta energy: -282.555 Dist. restrs. and SS energy: 7.588 (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: 81 Temperature: 1.000000 Total energy: -2865.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.172542 (E_RNA) where: Base-Base interactions energy: -1953.109 where: short stacking energy: -795.914 Base-Backbone interact. energy: 0.889 local terms energy: -916.952666 where: bonds (distance) C4'-P energy: -172.307 bonds (distance) P-C4' energy: -168.745 flat angles C4'-P-C4' energy: -200.604 flat angles P-C4'-P energy: -128.726 tors. eta vs tors. theta energy: -246.571 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2755.630893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.630893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.904302 (E_RNA) where: Base-Base interactions energy: -1869.870 where: short stacking energy: -779.627 Base-Backbone interact. energy: 3.092 local terms energy: -897.126958 where: bonds (distance) C4'-P energy: -161.057 bonds (distance) P-C4' energy: -186.731 flat angles C4'-P-C4' energy: -194.017 flat angles P-C4'-P energy: -112.921 tors. eta vs tors. theta energy: -242.401 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2622.231791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.954723 (E_RNA) where: Base-Base interactions energy: -1821.654 where: short stacking energy: -720.720 Base-Backbone interact. energy: -3.325 local terms energy: -807.975299 where: bonds (distance) C4'-P energy: -134.125 bonds (distance) P-C4' energy: -169.488 flat angles C4'-P-C4' energy: -177.728 flat angles P-C4'-P energy: -115.416 tors. eta vs tors. theta energy: -211.218 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2443.637275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.637275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.937450 (E_RNA) where: Base-Base interactions energy: -1638.856 where: short stacking energy: -692.150 Base-Backbone interact. energy: -2.106 local terms energy: -810.974715 where: bonds (distance) C4'-P energy: -159.779 bonds (distance) P-C4' energy: -155.775 flat angles C4'-P-C4' energy: -178.483 flat angles P-C4'-P energy: -103.941 tors. eta vs tors. theta energy: -212.996 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2321.647571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.647571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.320618 (E_RNA) where: Base-Base interactions energy: -1588.992 where: short stacking energy: -629.299 Base-Backbone interact. energy: -2.801 local terms energy: -739.526843 where: bonds (distance) C4'-P energy: -153.425 bonds (distance) P-C4' energy: -160.442 flat angles C4'-P-C4' energy: -135.547 flat angles P-C4'-P energy: -102.168 tors. eta vs tors. theta energy: -187.944 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2153.294183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.294183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.657943 (E_RNA) where: Base-Base interactions energy: -1470.431 where: short stacking energy: -575.266 Base-Backbone interact. energy: 2.079 local terms energy: -706.306004 where: bonds (distance) C4'-P energy: -163.703 bonds (distance) P-C4' energy: -149.396 flat angles C4'-P-C4' energy: -145.162 flat angles P-C4'-P energy: -84.523 tors. eta vs tors. theta energy: -163.522 Dist. restrs. and SS energy: 21.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2109.845537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.845537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.118360 (E_RNA) where: Base-Base interactions energy: -1443.270 where: short stacking energy: -553.537 Base-Backbone interact. energy: -2.693 local terms energy: -687.155062 where: bonds (distance) C4'-P energy: -153.970 bonds (distance) P-C4' energy: -137.890 flat angles C4'-P-C4' energy: -159.850 flat angles P-C4'-P energy: -70.323 tors. eta vs tors. theta energy: -165.122 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1892.740247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.740247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.263456 (E_RNA) where: Base-Base interactions energy: -1273.292 where: short stacking energy: -529.337 Base-Backbone interact. energy: 0.261 local terms energy: -646.233258 where: bonds (distance) C4'-P energy: -124.781 bonds (distance) P-C4' energy: -149.788 flat angles C4'-P-C4' energy: -146.864 flat angles P-C4'-P energy: -77.550 tors. eta vs tors. theta energy: -147.250 Dist. restrs. and SS energy: 26.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -3141.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.651937 (E_RNA) where: Base-Base interactions energy: -2143.224 where: short stacking energy: -893.188 Base-Backbone interact. energy: -1.233 local terms energy: -1001.194576 where: bonds (distance) C4'-P energy: -187.490 bonds (distance) P-C4' energy: -188.395 flat angles C4'-P-C4' energy: -215.037 flat angles P-C4'-P energy: -134.420 tors. eta vs tors. theta energy: -275.852 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -3085.322111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.322111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.518072 (E_RNA) where: Base-Base interactions energy: -2111.975 where: short stacking energy: -891.582 Base-Backbone interact. energy: 0.248 local terms energy: -984.790821 where: bonds (distance) C4'-P energy: -178.129 bonds (distance) P-C4' energy: -186.318 flat angles C4'-P-C4' energy: -201.042 flat angles P-C4'-P energy: -136.672 tors. eta vs tors. theta energy: -282.629 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2901.813572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.813572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.859770 (E_RNA) where: Base-Base interactions energy: -2009.090 where: short stacking energy: -828.133 Base-Backbone interact. energy: -0.006 local terms energy: -898.763679 where: bonds (distance) C4'-P energy: -162.417 bonds (distance) P-C4' energy: -159.060 flat angles C4'-P-C4' energy: -196.155 flat angles P-C4'-P energy: -123.475 tors. eta vs tors. theta energy: -257.656 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2764.265181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.265181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.266350 (E_RNA) where: Base-Base interactions energy: -1903.779 where: short stacking energy: -771.311 Base-Backbone interact. energy: 0.319 local terms energy: -874.805751 where: bonds (distance) C4'-P energy: -176.337 bonds (distance) P-C4' energy: -165.104 flat angles C4'-P-C4' energy: -182.077 flat angles P-C4'-P energy: -111.753 tors. eta vs tors. theta energy: -239.535 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2632.757940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.757940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.338495 (E_RNA) where: Base-Base interactions energy: -1782.270 where: short stacking energy: -704.675 Base-Backbone interact. energy: -4.547 local terms energy: -853.521910 where: bonds (distance) C4'-P energy: -162.744 bonds (distance) P-C4' energy: -170.641 flat angles C4'-P-C4' energy: -183.018 flat angles P-C4'-P energy: -120.438 tors. eta vs tors. theta energy: -216.680 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2451.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.987357 (E_RNA) where: Base-Base interactions energy: -1626.965 where: short stacking energy: -678.288 Base-Backbone interact. energy: -0.107 local terms energy: -836.914975 where: bonds (distance) C4'-P energy: -164.461 bonds (distance) P-C4' energy: -174.348 flat angles C4'-P-C4' energy: -173.293 flat angles P-C4'-P energy: -110.856 tors. eta vs tors. theta energy: -213.958 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2384.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.304988 (E_RNA) where: Base-Base interactions energy: -1621.447 where: short stacking energy: -653.383 Base-Backbone interact. energy: -3.703 local terms energy: -769.155433 where: bonds (distance) C4'-P energy: -146.133 bonds (distance) P-C4' energy: -140.547 flat angles C4'-P-C4' energy: -181.812 flat angles P-C4'-P energy: -120.789 tors. eta vs tors. theta energy: -179.874 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2188.147321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.147321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.753599 (E_RNA) where: Base-Base interactions energy: -1466.484 where: short stacking energy: -576.568 Base-Backbone interact. energy: 4.861 local terms energy: -740.130709 where: bonds (distance) C4'-P energy: -133.093 bonds (distance) P-C4' energy: -154.358 flat angles C4'-P-C4' energy: -177.424 flat angles P-C4'-P energy: -117.610 tors. eta vs tors. theta energy: -157.645 Dist. restrs. and SS energy: 13.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2147.484771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.484771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.755060 (E_RNA) where: Base-Base interactions energy: -1472.825 where: short stacking energy: -606.008 Base-Backbone interact. energy: -1.637 local terms energy: -698.292866 where: bonds (distance) C4'-P energy: -122.106 bonds (distance) P-C4' energy: -146.738 flat angles C4'-P-C4' energy: -149.289 flat angles P-C4'-P energy: -104.249 tors. eta vs tors. theta energy: -175.910 Dist. restrs. and SS energy: 25.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1822.696097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.696097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.643158 (E_RNA) where: Base-Base interactions energy: -1227.139 where: short stacking energy: -484.413 Base-Backbone interact. energy: 1.891 local terms energy: -627.395120 where: bonds (distance) C4'-P energy: -142.982 bonds (distance) P-C4' energy: -145.840 flat angles C4'-P-C4' energy: -147.418 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -125.025 Dist. restrs. and SS energy: 29.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -3168.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.289593 (E_RNA) where: Base-Base interactions energy: -2156.227 where: short stacking energy: -917.395 Base-Backbone interact. energy: -2.312 local terms energy: -1012.751136 where: bonds (distance) C4'-P energy: -183.703 bonds (distance) P-C4' energy: -184.820 flat angles C4'-P-C4' energy: -201.375 flat angles P-C4'-P energy: -143.692 tors. eta vs tors. theta energy: -299.161 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -3038.825656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.825656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.673690 (E_RNA) where: Base-Base interactions energy: -2093.162 where: short stacking energy: -860.454 Base-Backbone interact. energy: -0.419 local terms energy: -955.092491 where: bonds (distance) C4'-P energy: -171.181 bonds (distance) P-C4' energy: -178.188 flat angles C4'-P-C4' energy: -207.036 flat angles P-C4'-P energy: -132.089 tors. eta vs tors. theta energy: -266.599 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2906.394700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.394700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.599954 (E_RNA) where: Base-Base interactions energy: -1976.481 where: short stacking energy: -785.475 Base-Backbone interact. energy: -2.805 local terms energy: -931.313975 where: bonds (distance) C4'-P energy: -177.181 bonds (distance) P-C4' energy: -185.630 flat angles C4'-P-C4' energy: -194.520 flat angles P-C4'-P energy: -127.827 tors. eta vs tors. theta energy: -246.156 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2737.445709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.445709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.797228 (E_RNA) where: Base-Base interactions energy: -1859.714 where: short stacking energy: -764.618 Base-Backbone interact. energy: -2.278 local terms energy: -884.805606 where: bonds (distance) C4'-P energy: -181.852 bonds (distance) P-C4' energy: -174.178 flat angles C4'-P-C4' energy: -170.875 flat angles P-C4'-P energy: -124.486 tors. eta vs tors. theta energy: -233.415 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2661.617372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.617372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.269035 (E_RNA) where: Base-Base interactions energy: -1837.337 where: short stacking energy: -759.802 Base-Backbone interact. energy: -3.517 local terms energy: -832.415483 where: bonds (distance) C4'-P energy: -164.438 bonds (distance) P-C4' energy: -156.214 flat angles C4'-P-C4' energy: -173.998 flat angles P-C4'-P energy: -124.453 tors. eta vs tors. theta energy: -213.312 Dist. restrs. and SS energy: 11.652 (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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2404.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.287427 (E_RNA) where: Base-Base interactions energy: -1642.649 where: short stacking energy: -668.261 Base-Backbone interact. energy: -0.227 local terms energy: -769.411045 where: bonds (distance) C4'-P energy: -166.727 bonds (distance) P-C4' energy: -154.119 flat angles C4'-P-C4' energy: -153.043 flat angles P-C4'-P energy: -106.517 tors. eta vs tors. theta energy: -189.006 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2395.217234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.217234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.771865 (E_RNA) where: Base-Base interactions energy: -1628.113 where: short stacking energy: -680.940 Base-Backbone interact. energy: -1.400 local terms energy: -775.258706 where: bonds (distance) C4'-P energy: -139.041 bonds (distance) P-C4' energy: -148.273 flat angles C4'-P-C4' energy: -172.236 flat angles P-C4'-P energy: -111.647 tors. eta vs tors. theta energy: -204.062 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2241.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.261133 (E_RNA) where: Base-Base interactions energy: -1517.614 where: short stacking energy: -586.305 Base-Backbone interact. energy: 2.062 local terms energy: -738.709953 where: bonds (distance) C4'-P energy: -169.726 bonds (distance) P-C4' energy: -141.624 flat angles C4'-P-C4' energy: -166.977 flat angles P-C4'-P energy: -88.315 tors. eta vs tors. theta energy: -172.068 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2182.226246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.226246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.014297 (E_RNA) where: Base-Base interactions energy: -1456.760 where: short stacking energy: -592.395 Base-Backbone interact. energy: 3.366 local terms energy: -743.620378 where: bonds (distance) C4'-P energy: -143.039 bonds (distance) P-C4' energy: -163.900 flat angles C4'-P-C4' energy: -166.574 flat angles P-C4'-P energy: -104.639 tors. eta vs tors. theta energy: -165.468 Dist. restrs. and SS energy: 14.788 (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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1859.493612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.493612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.762664 (E_RNA) where: Base-Base interactions energy: -1286.126 where: short stacking energy: -502.142 Base-Backbone interact. energy: 0.687 local terms energy: -617.323704 where: bonds (distance) C4'-P energy: -153.528 bonds (distance) P-C4' energy: -123.668 flat angles C4'-P-C4' energy: -142.798 flat angles P-C4'-P energy: -87.243 tors. eta vs tors. theta energy: -110.087 Dist. restrs. and SS energy: 43.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -3147.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.894330 (E_RNA) where: Base-Base interactions energy: -2171.923 where: short stacking energy: -906.165 Base-Backbone interact. energy: 1.515 local terms energy: -980.486465 where: bonds (distance) C4'-P energy: -169.226 bonds (distance) P-C4' energy: -188.173 flat angles C4'-P-C4' energy: -204.942 flat angles P-C4'-P energy: -135.509 tors. eta vs tors. theta energy: -282.636 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2987.312348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.721921 (E_RNA) where: Base-Base interactions energy: -2041.290 where: short stacking energy: -826.942 Base-Backbone interact. energy: -3.158 local terms energy: -950.274114 where: bonds (distance) C4'-P energy: -166.351 bonds (distance) P-C4' energy: -173.931 flat angles C4'-P-C4' energy: -204.197 flat angles P-C4'-P energy: -128.020 tors. eta vs tors. theta energy: -277.775 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2893.368675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.368675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.525841 (E_RNA) where: Base-Base interactions energy: -1977.475 where: short stacking energy: -820.802 Base-Backbone interact. energy: 3.131 local terms energy: -926.181402 where: bonds (distance) C4'-P energy: -181.202 bonds (distance) P-C4' energy: -176.499 flat angles C4'-P-C4' energy: -192.160 flat angles P-C4'-P energy: -126.527 tors. eta vs tors. theta energy: -249.794 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2668.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.747655 (E_RNA) where: Base-Base interactions energy: -1854.810 where: short stacking energy: -740.986 Base-Backbone interact. energy: -5.171 local terms energy: -821.766125 where: bonds (distance) C4'-P energy: -139.144 bonds (distance) P-C4' energy: -153.657 flat angles C4'-P-C4' energy: -175.742 flat angles P-C4'-P energy: -132.711 tors. eta vs tors. theta energy: -220.512 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2697.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.072548 (E_RNA) where: Base-Base interactions energy: -1859.588 where: short stacking energy: -764.912 Base-Backbone interact. energy: -1.946 local terms energy: -844.538504 where: bonds (distance) C4'-P energy: -172.756 bonds (distance) P-C4' energy: -151.131 flat angles C4'-P-C4' energy: -182.044 flat angles P-C4'-P energy: -111.822 tors. eta vs tors. theta energy: -226.785 Dist. restrs. and SS energy: 8.230 (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: 84 Temperature: 1.150000 Total energy: -2402.526337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.526337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.484513 (E_RNA) where: Base-Base interactions energy: -1623.762 where: short stacking energy: -646.554 Base-Backbone interact. energy: -3.568 local terms energy: -789.155094 where: bonds (distance) C4'-P energy: -149.158 bonds (distance) P-C4' energy: -154.677 flat angles C4'-P-C4' energy: -184.120 flat angles P-C4'-P energy: -118.838 tors. eta vs tors. theta energy: -182.363 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2400.159025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.159025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.595448 (E_RNA) where: Base-Base interactions energy: -1636.453 where: short stacking energy: -666.124 Base-Backbone interact. energy: -0.799 local terms energy: -772.343893 where: bonds (distance) C4'-P energy: -133.395 bonds (distance) P-C4' energy: -163.337 flat angles C4'-P-C4' energy: -159.302 flat angles P-C4'-P energy: -103.068 tors. eta vs tors. theta energy: -213.242 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2227.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.651179 (E_RNA) where: Base-Base interactions energy: -1506.465 where: short stacking energy: -611.676 Base-Backbone interact. energy: 0.079 local terms energy: -738.265842 where: bonds (distance) C4'-P energy: -142.117 bonds (distance) P-C4' energy: -147.777 flat angles C4'-P-C4' energy: -168.300 flat angles P-C4'-P energy: -112.456 tors. eta vs tors. theta energy: -167.616 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2163.881508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.881508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.438865 (E_RNA) where: Base-Base interactions energy: -1499.630 where: short stacking energy: -606.391 Base-Backbone interact. energy: -2.871 local terms energy: -680.938260 where: bonds (distance) C4'-P energy: -133.582 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -160.904 flat angles P-C4'-P energy: -101.340 tors. eta vs tors. theta energy: -163.601 Dist. restrs. and SS energy: 19.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1890.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.724611 (E_RNA) where: Base-Base interactions energy: -1302.553 where: short stacking energy: -540.333 Base-Backbone interact. energy: 6.790 local terms energy: -627.960716 where: bonds (distance) C4'-P energy: -135.683 bonds (distance) P-C4' energy: -124.311 flat angles C4'-P-C4' energy: -123.911 flat angles P-C4'-P energy: -99.639 tors. eta vs tors. theta energy: -144.417 Dist. restrs. and SS energy: 32.962 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -3158.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.473117 (E_RNA) where: Base-Base interactions energy: -2150.022 where: short stacking energy: -921.233 Base-Backbone interact. energy: -1.069 local terms energy: -1010.382771 where: bonds (distance) C4'-P energy: -182.064 bonds (distance) P-C4' energy: -198.567 flat angles C4'-P-C4' energy: -209.518 flat angles P-C4'-P energy: -129.479 tors. eta vs tors. theta energy: -290.756 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2987.698843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.698843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.612469 (E_RNA) where: Base-Base interactions energy: -2051.944 where: short stacking energy: -818.493 Base-Backbone interact. energy: 2.718 local terms energy: -944.386258 where: bonds (distance) C4'-P energy: -185.376 bonds (distance) P-C4' energy: -171.116 flat angles C4'-P-C4' energy: -209.349 flat angles P-C4'-P energy: -129.613 tors. eta vs tors. theta energy: -248.933 Dist. restrs. and SS energy: 5.914 (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: 85 Temperature: 1.000000 Total energy: -2837.306503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.306503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.933292 (E_RNA) where: Base-Base interactions energy: -1977.113 where: short stacking energy: -782.190 Base-Backbone interact. energy: -3.066 local terms energy: -864.754229 where: bonds (distance) C4'-P energy: -160.579 bonds (distance) P-C4' energy: -160.828 flat angles C4'-P-C4' energy: -188.797 flat angles P-C4'-P energy: -117.091 tors. eta vs tors. theta energy: -237.459 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2734.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.846595 (E_RNA) where: Base-Base interactions energy: -1865.085 where: short stacking energy: -785.797 Base-Backbone interact. energy: 2.036 local terms energy: -880.798057 where: bonds (distance) C4'-P energy: -180.059 bonds (distance) P-C4' energy: -161.177 flat angles C4'-P-C4' energy: -188.959 flat angles P-C4'-P energy: -116.387 tors. eta vs tors. theta energy: -234.216 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2572.829423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.829423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.384145 (E_RNA) where: Base-Base interactions energy: -1755.781 where: short stacking energy: -694.029 Base-Backbone interact. energy: -2.662 local terms energy: -822.941665 where: bonds (distance) C4'-P energy: -143.982 bonds (distance) P-C4' energy: -149.665 flat angles C4'-P-C4' energy: -201.233 flat angles P-C4'-P energy: -107.349 tors. eta vs tors. theta energy: -220.713 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2399.490871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.490871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.831871 (E_RNA) where: Base-Base interactions energy: -1617.859 where: short stacking energy: -639.301 Base-Backbone interact. energy: -4.502 local terms energy: -788.471317 where: bonds (distance) C4'-P energy: -152.368 bonds (distance) P-C4' energy: -174.738 flat angles C4'-P-C4' energy: -180.424 flat angles P-C4'-P energy: -101.280 tors. eta vs tors. theta energy: -179.662 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2372.454792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.454792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.601370 (E_RNA) where: Base-Base interactions energy: -1618.232 where: short stacking energy: -681.476 Base-Backbone interact. energy: 5.391 local terms energy: -772.760120 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -158.550 flat angles C4'-P-C4' energy: -176.646 flat angles P-C4'-P energy: -107.327 tors. eta vs tors. theta energy: -199.703 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2228.010652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.010652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.668326 (E_RNA) where: Base-Base interactions energy: -1510.901 where: short stacking energy: -637.495 Base-Backbone interact. energy: -4.577 local terms energy: -738.189673 where: bonds (distance) C4'-P energy: -141.450 bonds (distance) P-C4' energy: -146.225 flat angles C4'-P-C4' energy: -160.187 flat angles P-C4'-P energy: -101.951 tors. eta vs tors. theta energy: -188.375 Dist. restrs. and SS energy: 25.658 (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: 85 Temperature: 1.300000 Total energy: -2168.845789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.845789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.601486 (E_RNA) where: Base-Base interactions energy: -1487.894 where: short stacking energy: -581.630 Base-Backbone interact. energy: -4.996 local terms energy: -690.711291 where: bonds (distance) C4'-P energy: -131.923 bonds (distance) P-C4' energy: -137.815 flat angles C4'-P-C4' energy: -151.187 flat angles P-C4'-P energy: -92.716 tors. eta vs tors. theta energy: -177.071 Dist. restrs. and SS energy: 14.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1936.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.412412 (E_RNA) where: Base-Base interactions energy: -1312.397 where: short stacking energy: -530.159 Base-Backbone interact. energy: -1.996 local terms energy: -643.019095 where: bonds (distance) C4'-P energy: -137.347 bonds (distance) P-C4' energy: -131.378 flat angles C4'-P-C4' energy: -144.673 flat angles P-C4'-P energy: -85.315 tors. eta vs tors. theta energy: -144.306 Dist. restrs. and SS energy: 20.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -3137.085373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.085373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.394424 (E_RNA) where: Base-Base interactions energy: -2139.864 where: short stacking energy: -893.909 Base-Backbone interact. energy: -2.857 local terms energy: -996.673886 where: bonds (distance) C4'-P energy: -190.555 bonds (distance) P-C4' energy: -189.109 flat angles C4'-P-C4' energy: -193.604 flat angles P-C4'-P energy: -150.280 tors. eta vs tors. theta energy: -273.125 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2988.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.294735 (E_RNA) where: Base-Base interactions energy: -2068.236 where: short stacking energy: -852.493 Base-Backbone interact. energy: 2.831 local terms energy: -930.889678 where: bonds (distance) C4'-P energy: -156.836 bonds (distance) P-C4' energy: -177.256 flat angles C4'-P-C4' energy: -201.700 flat angles P-C4'-P energy: -122.270 tors. eta vs tors. theta energy: -272.828 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2808.806130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.806130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.954370 (E_RNA) where: Base-Base interactions energy: -1916.739 where: short stacking energy: -789.602 Base-Backbone interact. energy: 1.856 local terms energy: -901.070881 where: bonds (distance) C4'-P energy: -173.949 bonds (distance) P-C4' energy: -171.560 flat angles C4'-P-C4' energy: -197.861 flat angles P-C4'-P energy: -124.002 tors. eta vs tors. theta energy: -233.700 Dist. restrs. and SS energy: 7.148 (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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2710.535689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.535689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.278777 (E_RNA) where: Base-Base interactions energy: -1876.776 where: short stacking energy: -779.024 Base-Backbone interact. energy: 1.938 local terms energy: -848.440588 where: bonds (distance) C4'-P energy: -157.638 bonds (distance) P-C4' energy: -158.860 flat angles C4'-P-C4' energy: -185.626 flat angles P-C4'-P energy: -111.045 tors. eta vs tors. theta energy: -235.272 Dist. restrs. and SS energy: 12.743 (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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2610.909498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.909498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.261611 (E_RNA) where: Base-Base interactions energy: -1778.120 where: short stacking energy: -733.355 Base-Backbone interact. energy: -1.402 local terms energy: -837.740094 where: bonds (distance) C4'-P energy: -149.797 bonds (distance) P-C4' energy: -162.769 flat angles C4'-P-C4' energy: -196.619 flat angles P-C4'-P energy: -106.721 tors. eta vs tors. theta energy: -221.834 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2420.382051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.382051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.535532 (E_RNA) where: Base-Base interactions energy: -1626.430 where: short stacking energy: -673.769 Base-Backbone interact. energy: -3.898 local terms energy: -806.207457 where: bonds (distance) C4'-P energy: -167.082 bonds (distance) P-C4' energy: -149.391 flat angles C4'-P-C4' energy: -199.386 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -189.913 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2378.580488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.580488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.673156 (E_RNA) where: Base-Base interactions energy: -1626.798 where: short stacking energy: -654.703 Base-Backbone interact. energy: -1.629 local terms energy: -758.246764 where: bonds (distance) C4'-P energy: -133.744 bonds (distance) P-C4' energy: -145.106 flat angles C4'-P-C4' energy: -172.194 flat angles P-C4'-P energy: -107.220 tors. eta vs tors. theta energy: -199.983 Dist. restrs. and SS energy: 8.093 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2251.938765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.938765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.495080 (E_RNA) where: Base-Base interactions energy: -1511.848 where: short stacking energy: -620.284 Base-Backbone interact. energy: 3.205 local terms energy: -758.852484 where: bonds (distance) C4'-P energy: -168.856 bonds (distance) P-C4' energy: -151.871 flat angles C4'-P-C4' energy: -159.853 flat angles P-C4'-P energy: -108.873 tors. eta vs tors. theta energy: -169.399 Dist. restrs. and SS energy: 15.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2047.501900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.501900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.117326 (E_RNA) where: Base-Base interactions energy: -1423.394 where: short stacking energy: -561.328 Base-Backbone interact. energy: -4.843 local terms energy: -638.879891 where: bonds (distance) C4'-P energy: -128.765 bonds (distance) P-C4' energy: -122.331 flat angles C4'-P-C4' energy: -151.000 flat angles P-C4'-P energy: -83.330 tors. eta vs tors. theta energy: -153.454 Dist. restrs. and SS energy: 19.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1924.822460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.822460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.020103 (E_RNA) where: Base-Base interactions energy: -1305.836 where: short stacking energy: -542.958 Base-Backbone interact. energy: 8.647 local terms energy: -651.831653 where: bonds (distance) C4'-P energy: -120.062 bonds (distance) P-C4' energy: -151.692 flat angles C4'-P-C4' energy: -154.360 flat angles P-C4'-P energy: -86.427 tors. eta vs tors. theta energy: -139.291 Dist. restrs. and SS energy: 24.198 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -3140.875626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.875626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.255954 (E_RNA) where: Base-Base interactions energy: -2188.650 where: short stacking energy: -902.444 Base-Backbone interact. energy: 0.728 local terms energy: -956.334344 where: bonds (distance) C4'-P energy: -178.676 bonds (distance) P-C4' energy: -168.499 flat angles C4'-P-C4' energy: -207.836 flat angles P-C4'-P energy: -116.673 tors. eta vs tors. theta energy: -284.651 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: 87 Temperature: 0.950000 Total energy: -2991.032596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.032596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.743358 (E_RNA) where: Base-Base interactions energy: -2058.808 where: short stacking energy: -856.351 Base-Backbone interact. energy: -2.272 local terms energy: -936.663671 where: bonds (distance) C4'-P energy: -164.321 bonds (distance) P-C4' energy: -188.088 flat angles C4'-P-C4' energy: -187.030 flat angles P-C4'-P energy: -125.573 tors. eta vs tors. theta energy: -271.652 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2805.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.835663 (E_RNA) where: Base-Base interactions energy: -1908.951 where: short stacking energy: -792.441 Base-Backbone interact. energy: -0.171 local terms energy: -908.713716 where: bonds (distance) C4'-P energy: -180.609 bonds (distance) P-C4' energy: -182.866 flat angles C4'-P-C4' energy: -183.428 flat angles P-C4'-P energy: -112.035 tors. eta vs tors. theta energy: -249.777 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2728.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.544097 (E_RNA) where: Base-Base interactions energy: -1876.143 where: short stacking energy: -790.016 Base-Backbone interact. energy: -8.427 local terms energy: -863.973850 where: bonds (distance) C4'-P energy: -175.710 bonds (distance) P-C4' energy: -151.530 flat angles C4'-P-C4' energy: -169.745 flat angles P-C4'-P energy: -131.642 tors. eta vs tors. theta energy: -235.347 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2588.313908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.172361 (E_RNA) where: Base-Base interactions energy: -1751.929 where: short stacking energy: -716.169 Base-Backbone interact. energy: -0.570 local terms energy: -843.673440 where: bonds (distance) C4'-P energy: -164.124 bonds (distance) P-C4' energy: -173.189 flat angles C4'-P-C4' energy: -176.677 flat angles P-C4'-P energy: -104.122 tors. eta vs tors. theta energy: -225.561 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2441.622673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.874231 (E_RNA) where: Base-Base interactions energy: -1641.278 where: short stacking energy: -664.636 Base-Backbone interact. energy: -1.932 local terms energy: -807.664239 where: bonds (distance) C4'-P energy: -154.925 bonds (distance) P-C4' energy: -148.799 flat angles C4'-P-C4' energy: -192.329 flat angles P-C4'-P energy: -110.195 tors. eta vs tors. theta energy: -201.417 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2293.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.035508 (E_RNA) where: Base-Base interactions energy: -1561.023 where: short stacking energy: -643.253 Base-Backbone interact. energy: -0.881 local terms energy: -743.131251 where: bonds (distance) C4'-P energy: -112.110 bonds (distance) P-C4' energy: -150.637 flat angles C4'-P-C4' energy: -177.845 flat angles P-C4'-P energy: -108.107 tors. eta vs tors. theta energy: -194.433 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2165.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.029859 (E_RNA) where: Base-Base interactions energy: -1503.822 where: short stacking energy: -597.106 Base-Backbone interact. energy: 0.936 local terms energy: -685.143560 where: bonds (distance) C4'-P energy: -142.721 bonds (distance) P-C4' energy: -129.790 flat angles C4'-P-C4' energy: -156.716 flat angles P-C4'-P energy: -92.940 tors. eta vs tors. theta energy: -162.977 Dist. restrs. and SS energy: 22.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2041.101406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.101406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.492984 (E_RNA) where: Base-Base interactions energy: -1363.225 where: short stacking energy: -536.951 Base-Backbone interact. energy: 2.982 local terms energy: -703.250671 where: bonds (distance) C4'-P energy: -139.424 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -174.344 flat angles P-C4'-P energy: -109.824 tors. eta vs tors. theta energy: -155.874 Dist. restrs. and SS energy: 22.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -2010.142622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.142622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.620652 (E_RNA) where: Base-Base interactions energy: -1373.303 where: short stacking energy: -535.043 Base-Backbone interact. energy: 7.076 local terms energy: -662.393592 where: bonds (distance) C4'-P energy: -111.591 bonds (distance) P-C4' energy: -161.604 flat angles C4'-P-C4' energy: -147.189 flat angles P-C4'-P energy: -100.627 tors. eta vs tors. theta energy: -141.383 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -3159.207154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.207154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.291564 (E_RNA) where: Base-Base interactions energy: -2185.976 where: short stacking energy: -903.516 Base-Backbone interact. energy: -3.570 local terms energy: -970.745857 where: bonds (distance) C4'-P energy: -166.710 bonds (distance) P-C4' energy: -168.026 flat angles C4'-P-C4' energy: -219.658 flat angles P-C4'-P energy: -134.447 tors. eta vs tors. theta energy: -281.904 Dist. restrs. and SS energy: 1.084 (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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -3029.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.087965 (E_RNA) where: Base-Base interactions energy: -2068.650 where: short stacking energy: -903.634 Base-Backbone interact. energy: -1.190 local terms energy: -968.248326 where: bonds (distance) C4'-P energy: -187.894 bonds (distance) P-C4' energy: -168.468 flat angles C4'-P-C4' energy: -201.382 flat angles P-C4'-P energy: -127.637 tors. eta vs tors. theta energy: -282.868 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2841.196625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.196625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.149279 (E_RNA) where: Base-Base interactions energy: -1973.152 where: short stacking energy: -790.103 Base-Backbone interact. energy: -3.161 local terms energy: -875.835885 where: bonds (distance) C4'-P energy: -151.863 bonds (distance) P-C4' energy: -175.302 flat angles C4'-P-C4' energy: -192.573 flat angles P-C4'-P energy: -119.741 tors. eta vs tors. theta energy: -236.357 Dist. restrs. and SS energy: 10.953 (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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2762.427074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.427074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.614116 (E_RNA) where: Base-Base interactions energy: -1921.715 where: short stacking energy: -749.884 Base-Backbone interact. energy: -4.525 local terms energy: -846.374259 where: bonds (distance) C4'-P energy: -150.753 bonds (distance) P-C4' energy: -166.609 flat angles C4'-P-C4' energy: -182.164 flat angles P-C4'-P energy: -127.716 tors. eta vs tors. theta energy: -219.132 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2615.538413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.538413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.847780 (E_RNA) where: Base-Base interactions energy: -1761.513 where: short stacking energy: -736.743 Base-Backbone interact. energy: -5.395 local terms energy: -857.939257 where: bonds (distance) C4'-P energy: -148.472 bonds (distance) P-C4' energy: -169.030 flat angles C4'-P-C4' energy: -197.566 flat angles P-C4'-P energy: -121.600 tors. eta vs tors. theta energy: -221.271 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2461.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.419450 (E_RNA) where: Base-Base interactions energy: -1657.250 where: short stacking energy: -686.231 Base-Backbone interact. energy: 0.021 local terms energy: -815.190403 where: bonds (distance) C4'-P energy: -143.677 bonds (distance) P-C4' energy: -166.737 flat angles C4'-P-C4' energy: -166.130 flat angles P-C4'-P energy: -116.313 tors. eta vs tors. theta energy: -222.334 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2341.094724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.094724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.449278 (E_RNA) where: Base-Base interactions energy: -1579.593 where: short stacking energy: -640.475 Base-Backbone interact. energy: 2.760 local terms energy: -779.616078 where: bonds (distance) C4'-P energy: -154.807 bonds (distance) P-C4' energy: -155.628 flat angles C4'-P-C4' energy: -169.794 flat angles P-C4'-P energy: -97.547 tors. eta vs tors. theta energy: -201.841 Dist. restrs. and SS energy: 15.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2228.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.845358 (E_RNA) where: Base-Base interactions energy: -1506.305 where: short stacking energy: -616.759 Base-Backbone interact. energy: 3.732 local terms energy: -747.272425 where: bonds (distance) C4'-P energy: -157.037 bonds (distance) P-C4' energy: -154.097 flat angles C4'-P-C4' energy: -161.244 flat angles P-C4'-P energy: -107.339 tors. eta vs tors. theta energy: -167.555 Dist. restrs. and SS energy: 21.782 (S_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: 88 Temperature: 1.300000 Total energy: -2111.399076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.399076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.105335 (E_RNA) where: Base-Base interactions energy: -1410.577 where: short stacking energy: -576.586 Base-Backbone interact. energy: -2.298 local terms energy: -720.229932 where: bonds (distance) C4'-P energy: -127.125 bonds (distance) P-C4' energy: -151.624 flat angles C4'-P-C4' energy: -173.624 flat angles P-C4'-P energy: -95.095 tors. eta vs tors. theta energy: -172.762 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -2017.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.191996 (E_RNA) where: Base-Base interactions energy: -1373.090 where: short stacking energy: -555.926 Base-Backbone interact. energy: -2.881 local terms energy: -658.220964 where: bonds (distance) C4'-P energy: -108.199 bonds (distance) P-C4' energy: -154.038 flat angles C4'-P-C4' energy: -160.150 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -147.851 Dist. restrs. and SS energy: 16.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -3174.902395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.902395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.268602 (E_RNA) where: Base-Base interactions energy: -2156.267 where: short stacking energy: -898.019 Base-Backbone interact. energy: -2.159 local terms energy: -1018.843342 where: bonds (distance) C4'-P energy: -193.810 bonds (distance) P-C4' energy: -179.779 flat angles C4'-P-C4' energy: -220.942 flat angles P-C4'-P energy: -136.953 tors. eta vs tors. theta energy: -287.359 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -3060.159423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.381580 (E_RNA) where: Base-Base interactions energy: -2117.589 where: short stacking energy: -867.351 Base-Backbone interact. energy: -2.673 local terms energy: -945.118942 where: bonds (distance) C4'-P energy: -180.223 bonds (distance) P-C4' energy: -173.441 flat angles C4'-P-C4' energy: -190.113 flat angles P-C4'-P energy: -121.340 tors. eta vs tors. theta energy: -280.002 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2872.653977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.653977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.751247 (E_RNA) where: Base-Base interactions energy: -1974.577 where: short stacking energy: -801.108 Base-Backbone interact. energy: -4.802 local terms energy: -907.371794 where: bonds (distance) C4'-P energy: -174.185 bonds (distance) P-C4' energy: -168.064 flat angles C4'-P-C4' energy: -194.221 flat angles P-C4'-P energy: -129.147 tors. eta vs tors. theta energy: -241.755 Dist. restrs. and SS energy: 14.097 (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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2750.554996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.278322 (E_RNA) where: Base-Base interactions energy: -1883.085 where: short stacking energy: -738.504 Base-Backbone interact. energy: -1.308 local terms energy: -877.885616 where: bonds (distance) C4'-P energy: -154.919 bonds (distance) P-C4' energy: -182.067 flat angles C4'-P-C4' energy: -200.167 flat angles P-C4'-P energy: -117.330 tors. eta vs tors. theta energy: -223.403 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2700.100585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.100585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.495548 (E_RNA) where: Base-Base interactions energy: -1825.432 where: short stacking energy: -751.596 Base-Backbone interact. energy: -1.578 local terms energy: -879.485539 where: bonds (distance) C4'-P energy: -150.137 bonds (distance) P-C4' energy: -185.784 flat angles C4'-P-C4' energy: -191.478 flat angles P-C4'-P energy: -116.599 tors. eta vs tors. theta energy: -235.487 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2421.868097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.868097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.922233 (E_RNA) where: Base-Base interactions energy: -1603.372 where: short stacking energy: -666.082 Base-Backbone interact. energy: -4.033 local terms energy: -823.516854 where: bonds (distance) C4'-P energy: -168.683 bonds (distance) P-C4' energy: -179.329 flat angles C4'-P-C4' energy: -164.681 flat angles P-C4'-P energy: -109.886 tors. eta vs tors. theta energy: -200.938 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. 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: -2305.301038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.301038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.001342 (E_RNA) where: Base-Base interactions energy: -1560.301 where: short stacking energy: -644.795 Base-Backbone interact. energy: -3.025 local terms energy: -752.674704 where: bonds (distance) C4'-P energy: -135.431 bonds (distance) P-C4' energy: -138.783 flat angles C4'-P-C4' energy: -174.101 flat angles P-C4'-P energy: -107.181 tors. eta vs tors. theta energy: -197.178 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2190.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.201242 (E_RNA) where: Base-Base interactions energy: -1472.500 where: short stacking energy: -597.535 Base-Backbone interact. energy: 0.855 local terms energy: -733.555993 where: bonds (distance) C4'-P energy: -146.460 bonds (distance) P-C4' energy: -147.243 flat angles C4'-P-C4' energy: -160.790 flat angles P-C4'-P energy: -100.649 tors. eta vs tors. theta energy: -178.414 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2075.916082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.916082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.805213 (E_RNA) where: Base-Base interactions energy: -1408.385 where: short stacking energy: -576.204 Base-Backbone interact. energy: 1.912 local terms energy: -689.332591 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -148.868 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -104.589 tors. eta vs tors. theta energy: -156.959 Dist. restrs. and SS energy: 19.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -2048.579994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.579994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.774878 (E_RNA) where: Base-Base interactions energy: -1429.153 where: short stacking energy: -570.192 Base-Backbone interact. energy: -6.706 local terms energy: -626.916334 where: bonds (distance) C4'-P energy: -112.477 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -140.700 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -166.537 Dist. restrs. and SS energy: 14.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -3186.092849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.092849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.613287 (E_RNA) where: Base-Base interactions energy: -2208.899 where: short stacking energy: -921.567 Base-Backbone interact. energy: -0.278 local terms energy: -980.436054 where: bonds (distance) C4'-P energy: -166.303 bonds (distance) P-C4' energy: -187.330 flat angles C4'-P-C4' energy: -207.302 flat angles P-C4'-P energy: -134.036 tors. eta vs tors. theta energy: -285.465 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -3087.238450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.238450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.725627 (E_RNA) where: Base-Base interactions energy: -2112.576 where: short stacking energy: -897.410 Base-Backbone interact. energy: -2.449 local terms energy: -980.700863 where: bonds (distance) C4'-P energy: -178.208 bonds (distance) P-C4' energy: -177.550 flat angles C4'-P-C4' energy: -206.686 flat angles P-C4'-P energy: -143.962 tors. eta vs tors. theta energy: -274.295 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2925.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.432547 (E_RNA) where: Base-Base interactions energy: -2013.448 where: short stacking energy: -836.045 Base-Backbone interact. energy: -2.280 local terms energy: -918.704711 where: bonds (distance) C4'-P energy: -165.152 bonds (distance) P-C4' energy: -168.796 flat angles C4'-P-C4' energy: -197.543 flat angles P-C4'-P energy: -135.327 tors. eta vs tors. theta energy: -251.887 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2770.549018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.549018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.235651 (E_RNA) where: Base-Base interactions energy: -1902.168 where: short stacking energy: -762.069 Base-Backbone interact. energy: -5.063 local terms energy: -875.004800 where: bonds (distance) C4'-P energy: -160.653 bonds (distance) P-C4' energy: -174.152 flat angles C4'-P-C4' energy: -188.223 flat angles P-C4'-P energy: -127.866 tors. eta vs tors. theta energy: -224.110 Dist. restrs. and SS energy: 11.687 (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: 90 Temperature: 1.100000 Total energy: -2617.032561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.032561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.373787 (E_RNA) where: Base-Base interactions energy: -1789.456 where: short stacking energy: -759.474 Base-Backbone interact. energy: -2.431 local terms energy: -836.486435 where: bonds (distance) C4'-P energy: -152.501 bonds (distance) P-C4' energy: -143.249 flat angles C4'-P-C4' energy: -179.694 flat angles P-C4'-P energy: -119.955 tors. eta vs tors. theta energy: -241.087 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2435.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.480138 (E_RNA) where: Base-Base interactions energy: -1611.058 where: short stacking energy: -659.224 Base-Backbone interact. energy: -4.352 local terms energy: -834.070234 where: bonds (distance) C4'-P energy: -167.113 bonds (distance) P-C4' energy: -170.328 flat angles C4'-P-C4' energy: -167.577 flat angles P-C4'-P energy: -107.927 tors. eta vs tors. theta energy: -221.126 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2342.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.442590 (E_RNA) where: Base-Base interactions energy: -1569.120 where: short stacking energy: -648.729 Base-Backbone interact. energy: -4.360 local terms energy: -780.962147 where: bonds (distance) C4'-P energy: -155.390 bonds (distance) P-C4' energy: -170.505 flat angles C4'-P-C4' energy: -185.780 flat angles P-C4'-P energy: -100.622 tors. eta vs tors. theta energy: -168.666 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2228.719293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.719293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.744212 (E_RNA) where: Base-Base interactions energy: -1524.472 where: short stacking energy: -592.907 Base-Backbone interact. energy: -2.018 local terms energy: -711.254796 where: bonds (distance) C4'-P energy: -160.916 bonds (distance) P-C4' energy: -133.391 flat angles C4'-P-C4' energy: -161.202 flat angles P-C4'-P energy: -90.025 tors. eta vs tors. theta energy: -165.720 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2075.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.432497 (E_RNA) where: Base-Base interactions energy: -1391.337 where: short stacking energy: -541.657 Base-Backbone interact. energy: -1.192 local terms energy: -702.903736 where: bonds (distance) C4'-P energy: -151.142 bonds (distance) P-C4' energy: -161.074 flat angles C4'-P-C4' energy: -148.572 flat angles P-C4'-P energy: -96.218 tors. eta vs tors. theta energy: -145.898 Dist. restrs. and SS energy: 20.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1972.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.775753 (E_RNA) where: Base-Base interactions energy: -1374.436 where: short stacking energy: -524.593 Base-Backbone interact. energy: 0.148 local terms energy: -625.487674 where: bonds (distance) C4'-P energy: -144.271 bonds (distance) P-C4' energy: -101.351 flat angles C4'-P-C4' energy: -137.077 flat angles P-C4'-P energy: -102.093 tors. eta vs tors. theta energy: -140.695 Dist. restrs. and SS energy: 27.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -3185.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.368207 (E_RNA) where: Base-Base interactions energy: -2184.020 where: short stacking energy: -894.686 Base-Backbone interact. energy: -0.882 local terms energy: -1003.465909 where: bonds (distance) C4'-P energy: -183.081 bonds (distance) P-C4' energy: -172.344 flat angles C4'-P-C4' energy: -207.829 flat angles P-C4'-P energy: -145.078 tors. eta vs tors. theta energy: -295.133 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -3076.916802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.916802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.125361 (E_RNA) where: Base-Base interactions energy: -2118.395 where: short stacking energy: -895.171 Base-Backbone interact. energy: -2.951 local terms energy: -963.779691 where: bonds (distance) C4'-P energy: -166.817 bonds (distance) P-C4' energy: -170.022 flat angles C4'-P-C4' energy: -205.227 flat angles P-C4'-P energy: -142.932 tors. eta vs tors. theta energy: -278.781 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2863.703686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.703686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.113766 (E_RNA) where: Base-Base interactions energy: -1966.055 where: short stacking energy: -784.653 Base-Backbone interact. energy: -2.024 local terms energy: -904.035040 where: bonds (distance) C4'-P energy: -177.977 bonds (distance) P-C4' energy: -162.422 flat angles C4'-P-C4' energy: -196.680 flat angles P-C4'-P energy: -127.573 tors. eta vs tors. theta energy: -239.383 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2762.729811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.729811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.623183 (E_RNA) where: Base-Base interactions energy: -1896.697 where: short stacking energy: -797.453 Base-Backbone interact. energy: -0.192 local terms energy: -872.734306 where: bonds (distance) C4'-P energy: -162.771 bonds (distance) P-C4' energy: -168.651 flat angles C4'-P-C4' energy: -184.984 flat angles P-C4'-P energy: -118.965 tors. eta vs tors. theta energy: -237.363 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2636.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.492870 (E_RNA) where: Base-Base interactions energy: -1830.665 where: short stacking energy: -749.386 Base-Backbone interact. energy: 2.122 local terms energy: -820.950019 where: bonds (distance) C4'-P energy: -141.208 bonds (distance) P-C4' energy: -170.907 flat angles C4'-P-C4' energy: -163.740 flat angles P-C4'-P energy: -114.159 tors. eta vs tors. theta energy: -230.936 Dist. restrs. and SS energy: 13.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2491.415733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.415733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.795058 (E_RNA) where: Base-Base interactions energy: -1676.541 where: short stacking energy: -696.378 Base-Backbone interact. energy: -0.187 local terms energy: -824.067549 where: bonds (distance) C4'-P energy: -159.506 bonds (distance) P-C4' energy: -157.242 flat angles C4'-P-C4' energy: -180.076 flat angles P-C4'-P energy: -107.441 tors. eta vs tors. theta energy: -219.802 Dist. restrs. and SS energy: 9.379 (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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2328.350526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.350526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.099678 (E_RNA) where: Base-Base interactions energy: -1537.437 where: short stacking energy: -640.515 Base-Backbone interact. energy: -0.004 local terms energy: -797.659196 where: bonds (distance) C4'-P energy: -154.806 bonds (distance) P-C4' energy: -158.605 flat angles C4'-P-C4' energy: -161.163 flat angles P-C4'-P energy: -120.717 tors. eta vs tors. theta energy: -202.368 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2277.764427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.764427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.829698 (E_RNA) where: Base-Base interactions energy: -1556.031 where: short stacking energy: -617.517 Base-Backbone interact. energy: 4.052 local terms energy: -736.850601 where: bonds (distance) C4'-P energy: -143.826 bonds (distance) P-C4' energy: -120.126 flat angles C4'-P-C4' energy: -169.808 flat angles P-C4'-P energy: -110.242 tors. eta vs tors. theta energy: -192.849 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2057.200155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.200155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.449613 (E_RNA) where: Base-Base interactions energy: -1375.312 where: short stacking energy: -553.421 Base-Backbone interact. energy: -2.800 local terms energy: -696.337819 where: bonds (distance) C4'-P energy: -170.752 bonds (distance) P-C4' energy: -148.820 flat angles C4'-P-C4' energy: -139.253 flat angles P-C4'-P energy: -87.560 tors. eta vs tors. theta energy: -149.954 Dist. restrs. and SS energy: 17.249 (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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1907.977758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.977758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.639688 (E_RNA) where: Base-Base interactions energy: -1320.399 where: short stacking energy: -524.135 Base-Backbone interact. energy: 6.792 local terms energy: -620.032622 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -138.657 flat angles C4'-P-C4' energy: -137.128 flat angles P-C4'-P energy: -91.724 tors. eta vs tors. theta energy: -130.966 Dist. restrs. and SS energy: 25.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -3177.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.458857 (E_RNA) where: Base-Base interactions energy: -2174.448 where: short stacking energy: -911.848 Base-Backbone interact. energy: 0.771 local terms energy: -1005.781889 where: bonds (distance) C4'-P energy: -185.894 bonds (distance) P-C4' energy: -192.279 flat angles C4'-P-C4' energy: -213.337 flat angles P-C4'-P energy: -120.243 tors. eta vs tors. theta energy: -294.029 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -3037.483369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.483369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.031008 (E_RNA) where: Base-Base interactions energy: -2070.730 where: short stacking energy: -905.085 Base-Backbone interact. energy: -0.339 local terms energy: -972.962086 where: bonds (distance) C4'-P energy: -177.824 bonds (distance) P-C4' energy: -184.417 flat angles C4'-P-C4' energy: -197.525 flat angles P-C4'-P energy: -125.014 tors. eta vs tors. theta energy: -288.182 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2894.186385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.186385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.704422 (E_RNA) where: Base-Base interactions energy: -1989.552 where: short stacking energy: -779.793 Base-Backbone interact. energy: -1.365 local terms energy: -913.788212 where: bonds (distance) C4'-P energy: -180.610 bonds (distance) P-C4' energy: -168.721 flat angles C4'-P-C4' energy: -195.266 flat angles P-C4'-P energy: -126.286 tors. eta vs tors. theta energy: -242.906 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2767.072245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.072245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.748401 (E_RNA) where: Base-Base interactions energy: -1878.936 where: short stacking energy: -795.667 Base-Backbone interact. energy: -1.873 local terms energy: -890.939448 where: bonds (distance) C4'-P energy: -162.517 bonds (distance) P-C4' energy: -170.682 flat angles C4'-P-C4' energy: -195.241 flat angles P-C4'-P energy: -111.772 tors. eta vs tors. theta energy: -250.727 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2652.961799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.961799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.850588 (E_RNA) where: Base-Base interactions energy: -1772.665 where: short stacking energy: -737.437 Base-Backbone interact. energy: -4.125 local terms energy: -889.060973 where: bonds (distance) C4'-P energy: -160.030 bonds (distance) P-C4' energy: -166.827 flat angles C4'-P-C4' energy: -193.548 flat angles P-C4'-P energy: -123.678 tors. eta vs tors. theta energy: -244.978 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2406.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.403382 (E_RNA) where: Base-Base interactions energy: -1638.931 where: short stacking energy: -674.593 Base-Backbone interact. energy: -1.575 local terms energy: -778.897347 where: bonds (distance) C4'-P energy: -149.826 bonds (distance) P-C4' energy: -147.569 flat angles C4'-P-C4' energy: -169.289 flat angles P-C4'-P energy: -100.666 tors. eta vs tors. theta energy: -211.547 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2341.114698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.114698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.185641 (E_RNA) where: Base-Base interactions energy: -1564.659 where: short stacking energy: -636.895 Base-Backbone interact. energy: -2.481 local terms energy: -780.045576 where: bonds (distance) C4'-P energy: -139.821 bonds (distance) P-C4' energy: -143.108 flat angles C4'-P-C4' energy: -197.429 flat angles P-C4'-P energy: -108.648 tors. eta vs tors. theta energy: -191.040 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2253.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.462631 (E_RNA) where: Base-Base interactions energy: -1534.823 where: short stacking energy: -649.188 Base-Backbone interact. energy: -0.228 local terms energy: -732.411340 where: bonds (distance) C4'-P energy: -141.536 bonds (distance) P-C4' energy: -137.983 flat angles C4'-P-C4' energy: -154.425 flat angles P-C4'-P energy: -104.924 tors. eta vs tors. theta energy: -193.543 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2106.187159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.187159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.795914 (E_RNA) where: Base-Base interactions energy: -1454.920 where: short stacking energy: -601.721 Base-Backbone interact. energy: -2.239 local terms energy: -661.637240 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -142.346 flat angles C4'-P-C4' energy: -166.321 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -174.833 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1869.706503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.706503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.297371 (E_RNA) where: Base-Base interactions energy: -1271.758 where: short stacking energy: -521.541 Base-Backbone interact. energy: 0.407 local terms energy: -627.946424 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -136.112 flat angles C4'-P-C4' energy: -161.196 flat angles P-C4'-P energy: -92.030 tors. eta vs tors. theta energy: -131.458 Dist. restrs. and SS energy: 29.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -3216.951308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.951308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.309092 (E_RNA) where: Base-Base interactions energy: -2206.423 where: short stacking energy: -930.340 Base-Backbone interact. energy: -3.942 local terms energy: -1010.943437 where: bonds (distance) C4'-P energy: -183.740 bonds (distance) P-C4' energy: -172.623 flat angles C4'-P-C4' energy: -213.463 flat angles P-C4'-P energy: -143.811 tors. eta vs tors. theta energy: -297.308 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -3046.265508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.265508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.891362 (E_RNA) where: Base-Base interactions energy: -2093.331 where: short stacking energy: -868.071 Base-Backbone interact. energy: -3.370 local terms energy: -957.190677 where: bonds (distance) C4'-P energy: -168.456 bonds (distance) P-C4' energy: -182.807 flat angles C4'-P-C4' energy: -202.618 flat angles P-C4'-P energy: -119.783 tors. eta vs tors. theta energy: -283.527 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2900.923133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.923133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.722231 (E_RNA) where: Base-Base interactions energy: -2016.684 where: short stacking energy: -774.197 Base-Backbone interact. energy: 1.875 local terms energy: -894.913354 where: bonds (distance) C4'-P energy: -149.915 bonds (distance) P-C4' energy: -174.300 flat angles C4'-P-C4' energy: -200.628 flat angles P-C4'-P energy: -125.264 tors. eta vs tors. theta energy: -244.807 Dist. restrs. and SS energy: 8.799 (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: 93 Temperature: 1.050000 Total energy: -2765.611122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.611122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.831750 (E_RNA) where: Base-Base interactions energy: -1903.224 where: short stacking energy: -765.523 Base-Backbone interact. energy: -3.768 local terms energy: -869.839117 where: bonds (distance) C4'-P energy: -161.443 bonds (distance) P-C4' energy: -162.491 flat angles C4'-P-C4' energy: -189.714 flat angles P-C4'-P energy: -107.450 tors. eta vs tors. theta energy: -248.742 Dist. restrs. and SS energy: 11.221 (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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2644.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.736107 (E_RNA) where: Base-Base interactions energy: -1795.644 where: short stacking energy: -747.321 Base-Backbone interact. energy: 1.053 local terms energy: -859.144390 where: bonds (distance) C4'-P energy: -134.745 bonds (distance) P-C4' energy: -186.639 flat angles C4'-P-C4' energy: -190.689 flat angles P-C4'-P energy: -112.325 tors. eta vs tors. theta energy: -234.746 Dist. restrs. and SS energy: 9.647 (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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2419.299296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.299296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.886724 (E_RNA) where: Base-Base interactions energy: -1630.241 where: short stacking energy: -672.921 Base-Backbone interact. energy: -3.203 local terms energy: -793.442247 where: bonds (distance) C4'-P energy: -162.326 bonds (distance) P-C4' energy: -161.610 flat angles C4'-P-C4' energy: -169.219 flat angles P-C4'-P energy: -87.216 tors. eta vs tors. theta energy: -213.071 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2322.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.425009 (E_RNA) where: Base-Base interactions energy: -1570.267 where: short stacking energy: -656.823 Base-Backbone interact. energy: 0.109 local terms energy: -767.267775 where: bonds (distance) C4'-P energy: -151.121 bonds (distance) P-C4' energy: -159.117 flat angles C4'-P-C4' energy: -154.179 flat angles P-C4'-P energy: -98.231 tors. eta vs tors. theta energy: -204.620 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2242.783372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.783372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.338859 (E_RNA) where: Base-Base interactions energy: -1554.978 where: short stacking energy: -638.475 Base-Backbone interact. energy: -2.213 local terms energy: -704.147441 where: bonds (distance) C4'-P energy: -155.811 bonds (distance) P-C4' energy: -136.557 flat angles C4'-P-C4' energy: -144.757 flat angles P-C4'-P energy: -86.926 tors. eta vs tors. theta energy: -180.096 Dist. restrs. and SS energy: 18.555 (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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2109.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.681307 (E_RNA) where: Base-Base interactions energy: -1437.194 where: short stacking energy: -570.681 Base-Backbone interact. energy: 3.803 local terms energy: -693.289407 where: bonds (distance) C4'-P energy: -135.600 bonds (distance) P-C4' energy: -137.952 flat angles C4'-P-C4' energy: -148.619 flat angles P-C4'-P energy: -102.144 tors. eta vs tors. theta energy: -168.974 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1930.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.331157 (E_RNA) where: Base-Base interactions energy: -1333.571 where: short stacking energy: -528.696 Base-Backbone interact. energy: -1.972 local terms energy: -636.787355 where: bonds (distance) C4'-P energy: -135.246 bonds (distance) P-C4' energy: -134.557 flat angles C4'-P-C4' energy: -168.020 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -129.541 Dist. restrs. and SS energy: 41.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -3197.193617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3197.193617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.945995 (E_RNA) where: Base-Base interactions energy: -2214.667 where: short stacking energy: -934.014 Base-Backbone interact. energy: -7.377 local terms energy: -978.902091 where: bonds (distance) C4'-P energy: -168.199 bonds (distance) P-C4' energy: -180.605 flat angles C4'-P-C4' energy: -216.113 flat angles P-C4'-P energy: -131.985 tors. eta vs tors. theta energy: -282.000 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -3058.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.768023 (E_RNA) where: Base-Base interactions energy: -2095.006 where: short stacking energy: -870.917 Base-Backbone interact. energy: -2.607 local terms energy: -968.154464 where: bonds (distance) C4'-P energy: -172.215 bonds (distance) P-C4' energy: -176.857 flat angles C4'-P-C4' energy: -198.763 flat angles P-C4'-P energy: -131.085 tors. eta vs tors. theta energy: -289.235 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2941.239810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.239810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.071719 (E_RNA) where: Base-Base interactions energy: -2022.063 where: short stacking energy: -808.930 Base-Backbone interact. energy: 2.319 local terms energy: -928.327982 where: bonds (distance) C4'-P energy: -178.109 bonds (distance) P-C4' energy: -177.540 flat angles C4'-P-C4' energy: -201.204 flat angles P-C4'-P energy: -121.490 tors. eta vs tors. theta energy: -249.985 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2768.754232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.754232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.094928 (E_RNA) where: Base-Base interactions energy: -1894.212 where: short stacking energy: -798.379 Base-Backbone interact. energy: -2.254 local terms energy: -881.628621 where: bonds (distance) C4'-P energy: -168.124 bonds (distance) P-C4' energy: -153.980 flat angles C4'-P-C4' energy: -179.157 flat angles P-C4'-P energy: -124.155 tors. eta vs tors. theta energy: -256.212 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2674.078100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.078100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.478251 (E_RNA) where: Base-Base interactions energy: -1815.115 where: short stacking energy: -773.769 Base-Backbone interact. energy: 1.701 local terms energy: -868.063938 where: bonds (distance) C4'-P energy: -159.585 bonds (distance) P-C4' energy: -164.661 flat angles C4'-P-C4' energy: -202.163 flat angles P-C4'-P energy: -107.056 tors. eta vs tors. theta energy: -234.599 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2412.597274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.597274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.991530 (E_RNA) where: Base-Base interactions energy: -1617.856 where: short stacking energy: -669.185 Base-Backbone interact. energy: -3.176 local terms energy: -801.959158 where: bonds (distance) C4'-P energy: -146.084 bonds (distance) P-C4' energy: -164.224 flat angles C4'-P-C4' energy: -172.400 flat angles P-C4'-P energy: -118.411 tors. eta vs tors. theta energy: -200.841 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2340.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.457127 (E_RNA) where: Base-Base interactions energy: -1587.968 where: short stacking energy: -626.732 Base-Backbone interact. energy: 5.726 local terms energy: -770.214392 where: bonds (distance) C4'-P energy: -149.775 bonds (distance) P-C4' energy: -146.161 flat angles C4'-P-C4' energy: -158.287 flat angles P-C4'-P energy: -117.565 tors. eta vs tors. theta energy: -198.427 Dist. restrs. and SS energy: 11.984 (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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2202.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.646496 (E_RNA) where: Base-Base interactions energy: -1485.592 where: short stacking energy: -609.577 Base-Backbone interact. energy: 6.048 local terms energy: -737.103017 where: bonds (distance) C4'-P energy: -147.546 bonds (distance) P-C4' energy: -150.442 flat angles C4'-P-C4' energy: -172.830 flat angles P-C4'-P energy: -107.889 tors. eta vs tors. theta energy: -158.397 Dist. restrs. and SS energy: 14.015 (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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2137.018623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.018623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.330133 (E_RNA) where: Base-Base interactions energy: -1461.006 where: short stacking energy: -560.221 Base-Backbone interact. energy: -1.243 local terms energy: -689.080452 where: bonds (distance) C4'-P energy: -155.093 bonds (distance) P-C4' energy: -119.146 flat angles C4'-P-C4' energy: -169.668 flat angles P-C4'-P energy: -85.503 tors. eta vs tors. theta energy: -159.671 Dist. restrs. and SS energy: 14.312 (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: 94 Temperature: 1.350000 Total energy: -1904.167611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.167611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.977502 (E_RNA) where: Base-Base interactions energy: -1349.005 where: short stacking energy: -510.462 Base-Backbone interact. energy: 1.457 local terms energy: -586.429558 where: bonds (distance) C4'-P energy: -130.999 bonds (distance) P-C4' energy: -114.548 flat angles C4'-P-C4' energy: -154.004 flat angles P-C4'-P energy: -66.262 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 29.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -3206.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.709467 (E_RNA) where: Base-Base interactions energy: -2191.049 where: short stacking energy: -886.927 Base-Backbone interact. energy: -2.180 local terms energy: -1015.480308 where: bonds (distance) C4'-P energy: -187.745 bonds (distance) P-C4' energy: -198.020 flat angles C4'-P-C4' energy: -212.522 flat angles P-C4'-P energy: -139.254 tors. eta vs tors. theta energy: -277.938 Dist. restrs. and SS energy: 2.624 (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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -3040.680474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.680474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.938651 (E_RNA) where: Base-Base interactions energy: -2070.135 where: short stacking energy: -877.991 Base-Backbone interact. energy: 0.472 local terms energy: -980.275707 where: bonds (distance) C4'-P energy: -183.489 bonds (distance) P-C4' energy: -174.825 flat angles C4'-P-C4' energy: -203.616 flat angles P-C4'-P energy: -126.770 tors. eta vs tors. theta energy: -291.576 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2915.757119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.757119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.336084 (E_RNA) where: Base-Base interactions energy: -1988.329 where: short stacking energy: -818.022 Base-Backbone interact. energy: -0.980 local terms energy: -935.027269 where: bonds (distance) C4'-P energy: -185.482 bonds (distance) P-C4' energy: -166.676 flat angles C4'-P-C4' energy: -210.695 flat angles P-C4'-P energy: -123.630 tors. eta vs tors. theta energy: -248.545 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2793.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.695214 (E_RNA) where: Base-Base interactions energy: -1910.806 where: short stacking energy: -797.217 Base-Backbone interact. energy: -1.049 local terms energy: -888.840747 where: bonds (distance) C4'-P energy: -164.403 bonds (distance) P-C4' energy: -156.140 flat angles C4'-P-C4' energy: -185.123 flat angles P-C4'-P energy: -131.408 tors. eta vs tors. theta energy: -251.766 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2639.106920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.106920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.207561 (E_RNA) where: Base-Base interactions energy: -1799.911 where: short stacking energy: -752.335 Base-Backbone interact. energy: -0.745 local terms energy: -851.551858 where: bonds (distance) C4'-P energy: -151.260 bonds (distance) P-C4' energy: -162.015 flat angles C4'-P-C4' energy: -182.326 flat angles P-C4'-P energy: -130.369 tors. eta vs tors. theta energy: -225.581 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2471.754524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.754524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.654941 (E_RNA) where: Base-Base interactions energy: -1646.494 where: short stacking energy: -640.645 Base-Backbone interact. energy: -4.070 local terms energy: -831.091439 where: bonds (distance) C4'-P energy: -168.027 bonds (distance) P-C4' energy: -166.534 flat angles C4'-P-C4' energy: -185.408 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -207.643 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2383.048836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.048836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.203850 (E_RNA) where: Base-Base interactions energy: -1661.029 where: short stacking energy: -673.407 Base-Backbone interact. energy: -3.093 local terms energy: -733.082308 where: bonds (distance) C4'-P energy: -138.606 bonds (distance) P-C4' energy: -155.507 flat angles C4'-P-C4' energy: -160.907 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -191.929 Dist. restrs. and SS energy: 14.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2214.073616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.073616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.277395 (E_RNA) where: Base-Base interactions energy: -1490.618 where: short stacking energy: -605.418 Base-Backbone interact. energy: -1.129 local terms energy: -734.530359 where: bonds (distance) C4'-P energy: -150.399 bonds (distance) P-C4' energy: -150.869 flat angles C4'-P-C4' energy: -161.731 flat angles P-C4'-P energy: -107.128 tors. eta vs tors. theta energy: -164.403 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2167.260434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.260434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.671603 (E_RNA) where: Base-Base interactions energy: -1466.967 where: short stacking energy: -550.708 Base-Backbone interact. energy: 3.006 local terms energy: -712.710987 where: bonds (distance) C4'-P energy: -161.154 bonds (distance) P-C4' energy: -153.862 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -103.623 tors. eta vs tors. theta energy: -160.829 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1878.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.359457 (E_RNA) where: Base-Base interactions energy: -1266.101 where: short stacking energy: -539.715 Base-Backbone interact. energy: -0.541 local terms energy: -642.717143 where: bonds (distance) C4'-P energy: -120.336 bonds (distance) P-C4' energy: -143.042 flat angles C4'-P-C4' energy: -147.380 flat angles P-C4'-P energy: -91.524 tors. eta vs tors. theta energy: -140.435 Dist. restrs. and SS energy: 31.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -3199.722102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.722102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.089079 (E_RNA) where: Base-Base interactions energy: -2210.986 where: short stacking energy: -893.165 Base-Backbone interact. energy: -1.041 local terms energy: -990.062242 where: bonds (distance) C4'-P energy: -182.789 bonds (distance) P-C4' energy: -181.765 flat angles C4'-P-C4' energy: -204.721 flat angles P-C4'-P energy: -133.251 tors. eta vs tors. theta energy: -287.537 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -3017.806264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.806264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.582697 (E_RNA) where: Base-Base interactions energy: -2082.335 where: short stacking energy: -903.142 Base-Backbone interact. energy: 2.028 local terms energy: -948.275510 where: bonds (distance) C4'-P energy: -163.448 bonds (distance) P-C4' energy: -176.744 flat angles C4'-P-C4' energy: -202.691 flat angles P-C4'-P energy: -122.528 tors. eta vs tors. theta energy: -282.864 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2898.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.617765 (E_RNA) where: Base-Base interactions energy: -1992.703 where: short stacking energy: -812.261 Base-Backbone interact. energy: -2.544 local terms energy: -908.371592 where: bonds (distance) C4'-P energy: -169.041 bonds (distance) P-C4' energy: -181.434 flat angles C4'-P-C4' energy: -196.078 flat angles P-C4'-P energy: -119.068 tors. eta vs tors. theta energy: -242.750 Dist. restrs. and SS energy: 4.924 (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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2794.048113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.048113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.215164 (E_RNA) where: Base-Base interactions energy: -1892.013 where: short stacking energy: -761.896 Base-Backbone interact. energy: 0.950 local terms energy: -908.151347 where: bonds (distance) C4'-P energy: -163.336 bonds (distance) P-C4' energy: -181.623 flat angles C4'-P-C4' energy: -184.095 flat angles P-C4'-P energy: -128.602 tors. eta vs tors. theta energy: -250.496 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2627.764473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.764473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.650808 (E_RNA) where: Base-Base interactions energy: -1801.087 where: short stacking energy: -751.479 Base-Backbone interact. energy: 2.415 local terms energy: -841.978918 where: bonds (distance) C4'-P energy: -137.636 bonds (distance) P-C4' energy: -169.607 flat angles C4'-P-C4' energy: -179.932 flat angles P-C4'-P energy: -118.481 tors. eta vs tors. theta energy: -236.322 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2474.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.226736 (E_RNA) where: Base-Base interactions energy: -1682.028 where: short stacking energy: -714.308 Base-Backbone interact. energy: -3.774 local terms energy: -802.425018 where: bonds (distance) C4'-P energy: -143.523 bonds (distance) P-C4' energy: -152.014 flat angles C4'-P-C4' energy: -182.690 flat angles P-C4'-P energy: -107.064 tors. eta vs tors. theta energy: -217.134 Dist. restrs. and SS energy: 13.913 (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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2268.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.074314 (E_RNA) where: Base-Base interactions energy: -1527.164 where: short stacking energy: -605.219 Base-Backbone interact. energy: -0.950 local terms energy: -754.959812 where: bonds (distance) C4'-P energy: -152.017 bonds (distance) P-C4' energy: -144.166 flat angles C4'-P-C4' energy: -163.993 flat angles P-C4'-P energy: -108.567 tors. eta vs tors. theta energy: -186.217 Dist. restrs. and SS energy: 14.417 (S_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: 96 Temperature: 1.250000 Total energy: -2224.520028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.520028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.385331 (E_RNA) where: Base-Base interactions energy: -1495.654 where: short stacking energy: -620.654 Base-Backbone interact. energy: -1.203 local terms energy: -739.528299 where: bonds (distance) C4'-P energy: -146.652 bonds (distance) P-C4' energy: -150.488 flat angles C4'-P-C4' energy: -169.852 flat angles P-C4'-P energy: -90.894 tors. eta vs tors. theta energy: -181.642 Dist. restrs. and SS energy: 11.865 (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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2209.802040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.802040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.715110 (E_RNA) where: Base-Base interactions energy: -1570.703 where: short stacking energy: -619.340 Base-Backbone interact. energy: -0.161 local terms energy: -649.851206 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -130.472 flat angles C4'-P-C4' energy: -138.663 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -169.486 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1963.600440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.600440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.051907 (E_RNA) where: Base-Base interactions energy: -1364.127 where: short stacking energy: -549.135 Base-Backbone interact. energy: 3.191 local terms energy: -622.115784 where: bonds (distance) C4'-P energy: -132.740 bonds (distance) P-C4' energy: -120.968 flat angles C4'-P-C4' energy: -155.191 flat angles P-C4'-P energy: -83.762 tors. eta vs tors. theta energy: -129.455 Dist. restrs. and SS energy: 19.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -3176.892609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.892609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.552459 (E_RNA) where: Base-Base interactions energy: -2191.193 where: short stacking energy: -896.553 Base-Backbone interact. energy: -2.748 local terms energy: -987.611289 where: bonds (distance) C4'-P energy: -189.735 bonds (distance) P-C4' energy: -172.194 flat angles C4'-P-C4' energy: -205.922 flat angles P-C4'-P energy: -128.314 tors. eta vs tors. theta energy: -291.446 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: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -3032.549685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.549685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.565071 (E_RNA) where: Base-Base interactions energy: -2089.621 where: short stacking energy: -855.960 Base-Backbone interact. energy: -5.061 local terms energy: -942.883649 where: bonds (distance) C4'-P energy: -167.108 bonds (distance) P-C4' energy: -157.497 flat angles C4'-P-C4' energy: -189.976 flat angles P-C4'-P energy: -140.289 tors. eta vs tors. theta energy: -288.013 Dist. restrs. and SS energy: 5.015 (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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2914.600583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.600583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.349563 (E_RNA) where: Base-Base interactions energy: -2020.955 where: short stacking energy: -815.334 Base-Backbone interact. energy: 0.003 local terms energy: -900.397769 where: bonds (distance) C4'-P energy: -172.035 bonds (distance) P-C4' energy: -166.790 flat angles C4'-P-C4' energy: -180.898 flat angles P-C4'-P energy: -127.078 tors. eta vs tors. theta energy: -253.595 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2788.951485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.951485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.080237 (E_RNA) where: Base-Base interactions energy: -1884.328 where: short stacking energy: -804.068 Base-Backbone interact. energy: -1.508 local terms energy: -910.243529 where: bonds (distance) C4'-P energy: -163.864 bonds (distance) P-C4' energy: -172.620 flat angles C4'-P-C4' energy: -185.760 flat angles P-C4'-P energy: -123.476 tors. eta vs tors. theta energy: -264.523 Dist. restrs. and SS energy: 7.129 (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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2658.145238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.145238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.508671 (E_RNA) where: Base-Base interactions energy: -1808.206 where: short stacking energy: -753.910 Base-Backbone interact. energy: 0.921 local terms energy: -865.223406 where: bonds (distance) C4'-P energy: -163.729 bonds (distance) P-C4' energy: -151.445 flat angles C4'-P-C4' energy: -180.157 flat angles P-C4'-P energy: -131.065 tors. eta vs tors. theta energy: -238.828 Dist. restrs. and SS energy: 14.363 (S_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: 97 Temperature: 1.150000 Total energy: -2473.438783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.438783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.832853 (E_RNA) where: Base-Base interactions energy: -1658.678 where: short stacking energy: -683.493 Base-Backbone interact. energy: -0.427 local terms energy: -822.727662 where: bonds (distance) C4'-P energy: -159.089 bonds (distance) P-C4' energy: -164.752 flat angles C4'-P-C4' energy: -177.390 flat angles P-C4'-P energy: -107.550 tors. eta vs tors. theta energy: -213.947 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2226.293838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.293838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.781375 (E_RNA) where: Base-Base interactions energy: -1471.727 where: short stacking energy: -633.486 Base-Backbone interact. energy: -1.564 local terms energy: -773.490736 where: bonds (distance) C4'-P energy: -155.915 bonds (distance) P-C4' energy: -151.772 flat angles C4'-P-C4' energy: -177.294 flat angles P-C4'-P energy: -104.857 tors. eta vs tors. theta energy: -183.654 Dist. restrs. and SS energy: 20.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2238.201380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.143245 (E_RNA) where: Base-Base interactions energy: -1486.167 where: short stacking energy: -597.767 Base-Backbone interact. energy: -3.261 local terms energy: -766.715672 where: bonds (distance) C4'-P energy: -158.353 bonds (distance) P-C4' energy: -149.694 flat angles C4'-P-C4' energy: -169.290 flat angles P-C4'-P energy: -103.203 tors. eta vs tors. theta energy: -186.177 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2168.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.900109 (E_RNA) where: Base-Base interactions energy: -1450.325 where: short stacking energy: -574.932 Base-Backbone interact. energy: 6.331 local terms energy: -736.906477 where: bonds (distance) C4'-P energy: -150.283 bonds (distance) P-C4' energy: -141.779 flat angles C4'-P-C4' energy: -172.045 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -175.853 Dist. restrs. and SS energy: 12.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1915.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.091380 (E_RNA) where: Base-Base interactions energy: -1332.147 where: short stacking energy: -528.973 Base-Backbone interact. energy: 3.509 local terms energy: -610.453646 where: bonds (distance) C4'-P energy: -141.943 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -131.627 flat angles P-C4'-P energy: -75.862 tors. eta vs tors. theta energy: -133.255 Dist. restrs. and SS energy: 23.248 (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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -3202.301508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.301508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3204.641263 (E_RNA) where: Base-Base interactions energy: -2237.826 where: short stacking energy: -926.403 Base-Backbone interact. energy: -2.063 local terms energy: -964.752009 where: bonds (distance) C4'-P energy: -184.033 bonds (distance) P-C4' energy: -163.351 flat angles C4'-P-C4' energy: -189.939 flat angles P-C4'-P energy: -138.565 tors. eta vs tors. theta energy: -288.864 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: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -3058.891137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.891137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.965717 (E_RNA) where: Base-Base interactions energy: -2098.931 where: short stacking energy: -895.151 Base-Backbone interact. energy: 0.747 local terms energy: -967.782092 where: bonds (distance) C4'-P energy: -170.347 bonds (distance) P-C4' energy: -165.113 flat angles C4'-P-C4' energy: -209.759 flat angles P-C4'-P energy: -133.671 tors. eta vs tors. theta energy: -288.891 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2944.815971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.815971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.648711 (E_RNA) where: Base-Base interactions energy: -2022.176 where: short stacking energy: -833.789 Base-Backbone interact. energy: -3.868 local terms energy: -927.604930 where: bonds (distance) C4'-P energy: -171.902 bonds (distance) P-C4' energy: -179.001 flat angles C4'-P-C4' energy: -200.943 flat angles P-C4'-P energy: -117.058 tors. eta vs tors. theta energy: -258.701 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2734.500896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.500896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.115581 (E_RNA) where: Base-Base interactions energy: -1871.056 where: short stacking energy: -750.644 Base-Backbone interact. energy: -0.425 local terms energy: -868.634002 where: bonds (distance) C4'-P energy: -158.740 bonds (distance) P-C4' energy: -170.412 flat angles C4'-P-C4' energy: -186.335 flat angles P-C4'-P energy: -125.577 tors. eta vs tors. theta energy: -227.570 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2654.053014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.053014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.778127 (E_RNA) where: Base-Base interactions energy: -1792.573 where: short stacking energy: -751.702 Base-Backbone interact. energy: 5.613 local terms energy: -882.818429 where: bonds (distance) C4'-P energy: -157.588 bonds (distance) P-C4' energy: -177.076 flat angles C4'-P-C4' energy: -189.766 flat angles P-C4'-P energy: -122.962 tors. eta vs tors. theta energy: -235.427 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2461.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.698267 (E_RNA) where: Base-Base interactions energy: -1669.165 where: short stacking energy: -686.154 Base-Backbone interact. energy: -0.102 local terms energy: -798.431931 where: bonds (distance) C4'-P energy: -165.701 bonds (distance) P-C4' energy: -157.057 flat angles C4'-P-C4' energy: -175.924 flat angles P-C4'-P energy: -102.427 tors. eta vs tors. theta energy: -197.323 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2240.192547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.192547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.811888 (E_RNA) where: Base-Base interactions energy: -1540.509 where: short stacking energy: -599.511 Base-Backbone interact. energy: -0.846 local terms energy: -723.457076 where: bonds (distance) C4'-P energy: -150.225 bonds (distance) P-C4' energy: -153.433 flat angles C4'-P-C4' energy: -159.082 flat angles P-C4'-P energy: -90.247 tors. eta vs tors. theta energy: -170.470 Dist. restrs. and SS energy: 24.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2130.417058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.417058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.993738 (E_RNA) where: Base-Base interactions energy: -1465.059 where: short stacking energy: -612.741 Base-Backbone interact. energy: 1.552 local terms energy: -689.486646 where: bonds (distance) C4'-P energy: -128.664 bonds (distance) P-C4' energy: -151.044 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -96.312 tors. eta vs tors. theta energy: -168.817 Dist. restrs. and SS energy: 22.577 (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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2011.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.212005 (E_RNA) where: Base-Base interactions energy: -1368.918 where: short stacking energy: -547.586 Base-Backbone interact. energy: -1.680 local terms energy: -654.614075 where: bonds (distance) C4'-P energy: -146.771 bonds (distance) P-C4' energy: -128.878 flat angles C4'-P-C4' energy: -156.204 flat angles P-C4'-P energy: -87.856 tors. eta vs tors. theta energy: -134.906 Dist. restrs. and SS energy: 13.522 (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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1968.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.513501 (E_RNA) where: Base-Base interactions energy: -1319.013 where: short stacking energy: -528.492 Base-Backbone interact. energy: -0.343 local terms energy: -679.157406 where: bonds (distance) C4'-P energy: -143.653 bonds (distance) P-C4' energy: -135.294 flat angles C4'-P-C4' energy: -167.319 flat angles P-C4'-P energy: -86.913 tors. eta vs tors. theta energy: -145.979 Dist. restrs. and SS energy: 30.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -3213.419124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.419124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.498140 (E_RNA) where: Base-Base interactions energy: -2250.236 where: short stacking energy: -927.212 Base-Backbone interact. energy: -2.152 local terms energy: -964.109949 where: bonds (distance) C4'-P energy: -170.959 bonds (distance) P-C4' energy: -170.209 flat angles C4'-P-C4' energy: -193.541 flat angles P-C4'-P energy: -137.574 tors. eta vs tors. theta energy: -291.827 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -3032.770963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.770963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.261881 (E_RNA) where: Base-Base interactions energy: -2074.843 where: short stacking energy: -861.564 Base-Backbone interact. energy: 1.101 local terms energy: -962.519972 where: bonds (distance) C4'-P energy: -162.261 bonds (distance) P-C4' energy: -189.601 flat angles C4'-P-C4' energy: -200.161 flat angles P-C4'-P energy: -135.266 tors. eta vs tors. theta energy: -275.232 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -3015.939382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.939382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.893415 (E_RNA) where: Base-Base interactions energy: -2090.358 where: short stacking energy: -878.826 Base-Backbone interact. energy: -2.712 local terms energy: -932.823470 where: bonds (distance) C4'-P energy: -173.601 bonds (distance) P-C4' energy: -168.339 flat angles C4'-P-C4' energy: -193.511 flat angles P-C4'-P energy: -131.789 tors. eta vs tors. theta energy: -265.582 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2760.513143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.513143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.490075 (E_RNA) where: Base-Base interactions energy: -1861.455 where: short stacking energy: -775.186 Base-Backbone interact. energy: -0.760 local terms energy: -914.274776 where: bonds (distance) C4'-P energy: -167.714 bonds (distance) P-C4' energy: -172.560 flat angles C4'-P-C4' energy: -183.104 flat angles P-C4'-P energy: -138.196 tors. eta vs tors. theta energy: -252.700 Dist. restrs. and SS energy: 15.977 (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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2637.871142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.871142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.159623 (E_RNA) where: Base-Base interactions energy: -1798.528 where: short stacking energy: -764.437 Base-Backbone interact. energy: -3.052 local terms energy: -846.580177 where: bonds (distance) C4'-P energy: -142.541 bonds (distance) P-C4' energy: -186.615 flat angles C4'-P-C4' energy: -175.685 flat angles P-C4'-P energy: -114.049 tors. eta vs tors. theta energy: -227.690 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2441.229954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.229954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.994637 (E_RNA) where: Base-Base interactions energy: -1668.509 where: short stacking energy: -664.428 Base-Backbone interact. energy: -3.504 local terms energy: -779.982289 where: bonds (distance) C4'-P energy: -136.946 bonds (distance) P-C4' energy: -157.192 flat angles C4'-P-C4' energy: -186.266 flat angles P-C4'-P energy: -101.221 tors. eta vs tors. theta energy: -198.356 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2223.837433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.837433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.195953 (E_RNA) where: Base-Base interactions energy: -1517.068 where: short stacking energy: -625.864 Base-Backbone interact. energy: -3.477 local terms energy: -720.650836 where: bonds (distance) C4'-P energy: -148.103 bonds (distance) P-C4' energy: -141.251 flat angles C4'-P-C4' energy: -150.128 flat angles P-C4'-P energy: -114.971 tors. eta vs tors. theta energy: -166.198 Dist. restrs. and SS energy: 17.359 (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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2114.547229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.547229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.079390 (E_RNA) where: Base-Base interactions energy: -1400.084 where: short stacking energy: -556.937 Base-Backbone interact. energy: 2.885 local terms energy: -732.880732 where: bonds (distance) C4'-P energy: -145.844 bonds (distance) P-C4' energy: -164.313 flat angles C4'-P-C4' energy: -172.346 flat angles P-C4'-P energy: -92.686 tors. eta vs tors. theta energy: -157.692 Dist. restrs. and SS energy: 15.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2045.754255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.754255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.452777 (E_RNA) where: Base-Base interactions energy: -1367.631 where: short stacking energy: -545.422 Base-Backbone interact. energy: 2.085 local terms energy: -700.905865 where: bonds (distance) C4'-P energy: -172.072 bonds (distance) P-C4' energy: -153.122 flat angles C4'-P-C4' energy: -147.986 flat angles P-C4'-P energy: -80.258 tors. eta vs tors. theta energy: -147.469 Dist. restrs. and SS energy: 20.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1963.900755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.900755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.874706 (E_RNA) where: Base-Base interactions energy: -1293.879 where: short stacking energy: -519.246 Base-Backbone interact. energy: -3.641 local terms energy: -683.355010 where: bonds (distance) C4'-P energy: -146.186 bonds (distance) P-C4' energy: -161.517 flat angles C4'-P-C4' energy: -159.776 flat angles P-C4'-P energy: -77.448 tors. eta vs tors. theta energy: -138.429 Dist. restrs. and SS energy: 16.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -3207.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.288248 (E_RNA) where: Base-Base interactions energy: -2204.166 where: short stacking energy: -933.052 Base-Backbone interact. energy: -0.017 local terms energy: -1006.105647 where: bonds (distance) C4'-P energy: -182.486 bonds (distance) P-C4' energy: -178.652 flat angles C4'-P-C4' energy: -213.111 flat angles P-C4'-P energy: -141.495 tors. eta vs tors. theta energy: -290.362 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -3044.512757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.512757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.547584 (E_RNA) where: Base-Base interactions energy: -2102.277 where: short stacking energy: -870.529 Base-Backbone interact. energy: -3.180 local terms energy: -943.090877 where: bonds (distance) C4'-P energy: -188.443 bonds (distance) P-C4' energy: -154.549 flat angles C4'-P-C4' energy: -213.413 flat angles P-C4'-P energy: -119.439 tors. eta vs tors. theta energy: -267.247 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2915.481587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.481587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.510212 (E_RNA) where: Base-Base interactions energy: -1978.893 where: short stacking energy: -806.471 Base-Backbone interact. energy: -0.349 local terms energy: -941.268410 where: bonds (distance) C4'-P energy: -188.578 bonds (distance) P-C4' energy: -173.690 flat angles C4'-P-C4' energy: -196.242 flat angles P-C4'-P energy: -127.665 tors. eta vs tors. theta energy: -255.093 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2737.124303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.124303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.995502 (E_RNA) where: Base-Base interactions energy: -1821.143 where: short stacking energy: -754.714 Base-Backbone interact. energy: -2.300 local terms energy: -928.552402 where: bonds (distance) C4'-P energy: -193.227 bonds (distance) P-C4' energy: -174.667 flat angles C4'-P-C4' energy: -185.127 flat angles P-C4'-P energy: -124.440 tors. eta vs tors. theta energy: -251.092 Dist. restrs. and SS energy: 14.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2684.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.005581 (E_RNA) where: Base-Base interactions energy: -1824.146 where: short stacking energy: -737.360 Base-Backbone interact. energy: -5.932 local terms energy: -862.927479 where: bonds (distance) C4'-P energy: -164.682 bonds (distance) P-C4' energy: -177.388 flat angles C4'-P-C4' energy: -177.381 flat angles P-C4'-P energy: -110.615 tors. eta vs tors. theta energy: -232.861 Dist. restrs. and SS energy: 8.302 (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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2433.667390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.667390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.418571 (E_RNA) where: Base-Base interactions energy: -1683.298 where: short stacking energy: -700.208 Base-Backbone interact. energy: 4.997 local terms energy: -762.117593 where: bonds (distance) C4'-P energy: -129.780 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -172.653 flat angles P-C4'-P energy: -110.455 tors. eta vs tors. theta energy: -215.154 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2301.164827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.164827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.556562 (E_RNA) where: Base-Base interactions energy: -1549.916 where: short stacking energy: -631.906 Base-Backbone interact. energy: -2.084 local terms energy: -765.556461 where: bonds (distance) C4'-P energy: -158.883 bonds (distance) P-C4' energy: -160.432 flat angles C4'-P-C4' energy: -162.762 flat angles P-C4'-P energy: -97.485 tors. eta vs tors. theta energy: -185.994 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2117.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.890715 (E_RNA) where: Base-Base interactions energy: -1456.646 where: short stacking energy: -574.969 Base-Backbone interact. energy: -1.603 local terms energy: -680.641974 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -158.013 flat angles C4'-P-C4' energy: -140.710 flat angles P-C4'-P energy: -94.882 tors. eta vs tors. theta energy: -159.909 Dist. restrs. and SS energy: 21.056 (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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2113.381248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.381248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.409679 (E_RNA) where: Base-Base interactions energy: -1431.321 where: short stacking energy: -563.701 Base-Backbone interact. energy: 6.294 local terms energy: -700.382355 where: bonds (distance) C4'-P energy: -135.489 bonds (distance) P-C4' energy: -163.191 flat angles C4'-P-C4' energy: -148.010 flat angles P-C4'-P energy: -95.651 tors. eta vs tors. theta energy: -158.042 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -2019.459372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.459372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.091725 (E_RNA) where: Base-Base interactions energy: -1362.884 where: short stacking energy: -531.925 Base-Backbone interact. energy: -4.391 local terms energy: -677.816826 where: bonds (distance) C4'-P energy: -142.873 bonds (distance) P-C4' energy: -161.139 flat angles C4'-P-C4' energy: -138.648 flat angles P-C4'-P energy: -95.488 tors. eta vs tors. theta energy: -139.669 Dist. restrs. and SS energy: 25.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -3208.161508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.161508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.536038 (E_RNA) where: Base-Base interactions energy: -2199.038 where: short stacking energy: -897.393 Base-Backbone interact. energy: -0.229 local terms energy: -1011.269912 where: bonds (distance) C4'-P energy: -199.073 bonds (distance) P-C4' energy: -187.827 flat angles C4'-P-C4' energy: -200.485 flat angles P-C4'-P energy: -144.269 tors. eta vs tors. theta energy: -279.617 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -3070.762824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.762824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.395109 (E_RNA) where: Base-Base interactions energy: -2096.182 where: short stacking energy: -876.536 Base-Backbone interact. energy: -2.396 local terms energy: -975.817460 where: bonds (distance) C4'-P energy: -180.122 bonds (distance) P-C4' energy: -181.738 flat angles C4'-P-C4' energy: -215.513 flat angles P-C4'-P energy: -121.941 tors. eta vs tors. theta energy: -276.504 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: 101 Temperature: 1.000000 Total energy: -2986.895005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.895005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.259199 (E_RNA) where: Base-Base interactions energy: -2014.283 where: short stacking energy: -814.112 Base-Backbone interact. energy: 1.075 local terms energy: -984.051450 where: bonds (distance) C4'-P energy: -193.290 bonds (distance) P-C4' energy: -180.835 flat angles C4'-P-C4' energy: -214.432 flat angles P-C4'-P energy: -136.094 tors. eta vs tors. theta energy: -259.401 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2731.845354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.845354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.354724 (E_RNA) where: Base-Base interactions energy: -1838.411 where: short stacking energy: -762.926 Base-Backbone interact. energy: -3.391 local terms energy: -901.552551 where: bonds (distance) C4'-P energy: -167.303 bonds (distance) P-C4' energy: -167.717 flat angles C4'-P-C4' energy: -197.488 flat angles P-C4'-P energy: -130.624 tors. eta vs tors. theta energy: -238.421 Dist. restrs. and SS energy: 11.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2622.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.431140 (E_RNA) where: Base-Base interactions energy: -1817.416 where: short stacking energy: -726.225 Base-Backbone interact. energy: -1.158 local terms energy: -809.856619 where: bonds (distance) C4'-P energy: -164.802 bonds (distance) P-C4' energy: -165.257 flat angles C4'-P-C4' energy: -164.394 flat angles P-C4'-P energy: -100.171 tors. eta vs tors. theta energy: -215.234 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2466.884713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.978637 (E_RNA) where: Base-Base interactions energy: -1688.093 where: short stacking energy: -704.085 Base-Backbone interact. energy: 0.222 local terms energy: -783.108012 where: bonds (distance) C4'-P energy: -141.529 bonds (distance) P-C4' energy: -170.099 flat angles C4'-P-C4' energy: -165.040 flat angles P-C4'-P energy: -106.810 tors. eta vs tors. theta energy: -199.630 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2299.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.646477 (E_RNA) where: Base-Base interactions energy: -1559.008 where: short stacking energy: -623.950 Base-Backbone interact. energy: -0.997 local terms energy: -755.641756 where: bonds (distance) C4'-P energy: -135.302 bonds (distance) P-C4' energy: -155.299 flat angles C4'-P-C4' energy: -178.859 flat angles P-C4'-P energy: -104.622 tors. eta vs tors. theta energy: -181.561 Dist. restrs. and SS energy: 16.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2210.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.927961 (E_RNA) where: Base-Base interactions energy: -1557.194 where: short stacking energy: -624.358 Base-Backbone interact. energy: -3.478 local terms energy: -661.255440 where: bonds (distance) C4'-P energy: -115.875 bonds (distance) P-C4' energy: -136.688 flat angles C4'-P-C4' energy: -164.842 flat angles P-C4'-P energy: -94.963 tors. eta vs tors. theta energy: -148.887 Dist. restrs. and SS energy: 11.417 (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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2100.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.415739 (E_RNA) where: Base-Base interactions energy: -1436.362 where: short stacking energy: -565.736 Base-Backbone interact. energy: 6.496 local terms energy: -685.549822 where: bonds (distance) C4'-P energy: -128.668 bonds (distance) P-C4' energy: -145.062 flat angles C4'-P-C4' energy: -173.522 flat angles P-C4'-P energy: -96.584 tors. eta vs tors. theta energy: -141.713 Dist. restrs. and SS energy: 15.401 (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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1966.130663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.130663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.991373 (E_RNA) where: Base-Base interactions energy: -1322.199 where: short stacking energy: -506.728 Base-Backbone interact. energy: -1.934 local terms energy: -661.858338 where: bonds (distance) C4'-P energy: -131.377 bonds (distance) P-C4' energy: -163.182 flat angles C4'-P-C4' energy: -145.793 flat angles P-C4'-P energy: -87.882 tors. eta vs tors. theta energy: -133.624 Dist. restrs. and SS energy: 19.861 (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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -3211.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3213.416365 (E_RNA) where: Base-Base interactions energy: -2197.293 where: short stacking energy: -899.087 Base-Backbone interact. energy: -4.226 local terms energy: -1011.896576 where: bonds (distance) C4'-P energy: -194.286 bonds (distance) P-C4' energy: -174.192 flat angles C4'-P-C4' energy: -207.740 flat angles P-C4'-P energy: -140.706 tors. eta vs tors. theta energy: -294.973 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -3052.532095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.532095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.916302 (E_RNA) where: Base-Base interactions energy: -2094.111 where: short stacking energy: -863.894 Base-Backbone interact. energy: -0.024 local terms energy: -962.781175 where: bonds (distance) C4'-P energy: -183.395 bonds (distance) P-C4' energy: -174.045 flat angles C4'-P-C4' energy: -196.601 flat angles P-C4'-P energy: -132.421 tors. eta vs tors. theta energy: -276.318 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2966.523122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.523122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.794599 (E_RNA) where: Base-Base interactions energy: -2030.650 where: short stacking energy: -825.931 Base-Backbone interact. energy: -3.022 local terms energy: -939.123113 where: bonds (distance) C4'-P energy: -180.312 bonds (distance) P-C4' energy: -166.697 flat angles C4'-P-C4' energy: -200.577 flat angles P-C4'-P energy: -125.250 tors. eta vs tors. theta energy: -266.287 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2722.375585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.730427 (E_RNA) where: Base-Base interactions energy: -1850.803 where: short stacking energy: -796.959 Base-Backbone interact. energy: -0.312 local terms energy: -882.615170 where: bonds (distance) C4'-P energy: -144.691 bonds (distance) P-C4' energy: -186.143 flat angles C4'-P-C4' energy: -195.164 flat angles P-C4'-P energy: -121.058 tors. eta vs tors. theta energy: -235.559 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2637.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.735579 (E_RNA) where: Base-Base interactions energy: -1795.738 where: short stacking energy: -713.551 Base-Backbone interact. energy: 0.002 local terms energy: -854.999004 where: bonds (distance) C4'-P energy: -161.307 bonds (distance) P-C4' energy: -153.480 flat angles C4'-P-C4' energy: -190.690 flat angles P-C4'-P energy: -120.003 tors. eta vs tors. theta energy: -229.519 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2490.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.307865 (E_RNA) where: Base-Base interactions energy: -1679.415 where: short stacking energy: -688.543 Base-Backbone interact. energy: 3.595 local terms energy: -817.487895 where: bonds (distance) C4'-P energy: -149.296 bonds (distance) P-C4' energy: -165.405 flat angles C4'-P-C4' energy: -188.720 flat angles P-C4'-P energy: -96.479 tors. eta vs tors. theta energy: -217.588 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2290.784984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.784984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.012019 (E_RNA) where: Base-Base interactions energy: -1543.948 where: short stacking energy: -636.287 Base-Backbone interact. energy: -2.745 local terms energy: -757.318282 where: bonds (distance) C4'-P energy: -143.821 bonds (distance) P-C4' energy: -154.102 flat angles C4'-P-C4' energy: -179.670 flat angles P-C4'-P energy: -108.017 tors. eta vs tors. theta energy: -171.708 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2226.514114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.514114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.370911 (E_RNA) where: Base-Base interactions energy: -1498.999 where: short stacking energy: -566.864 Base-Backbone interact. energy: -2.021 local terms energy: -745.351312 where: bonds (distance) C4'-P energy: -141.424 bonds (distance) P-C4' energy: -155.062 flat angles C4'-P-C4' energy: -171.476 flat angles P-C4'-P energy: -114.546 tors. eta vs tors. theta energy: -162.843 Dist. restrs. and SS energy: 19.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2097.241641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.241641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.196412 (E_RNA) where: Base-Base interactions energy: -1396.645 where: short stacking energy: -572.628 Base-Backbone interact. energy: 4.759 local terms energy: -727.309751 where: bonds (distance) C4'-P energy: -159.259 bonds (distance) P-C4' energy: -161.794 flat angles C4'-P-C4' energy: -141.634 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -174.448 Dist. restrs. and SS energy: 21.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1891.269372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.269372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.363216 (E_RNA) where: Base-Base interactions energy: -1288.427 where: short stacking energy: -503.371 Base-Backbone interact. energy: -0.061 local terms energy: -643.875485 where: bonds (distance) C4'-P energy: -145.393 bonds (distance) P-C4' energy: -152.286 flat angles C4'-P-C4' energy: -143.537 flat angles P-C4'-P energy: -80.210 tors. eta vs tors. theta energy: -122.449 Dist. restrs. and SS energy: 41.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -3238.252947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.252947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.328166 (E_RNA) where: Base-Base interactions energy: -2219.871 where: short stacking energy: -917.827 Base-Backbone interact. energy: -1.437 local terms energy: -1020.020626 where: bonds (distance) C4'-P energy: -176.780 bonds (distance) P-C4' energy: -181.255 flat angles C4'-P-C4' energy: -217.758 flat angles P-C4'-P energy: -145.696 tors. eta vs tors. theta energy: -298.531 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -3057.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.711995 (E_RNA) where: Base-Base interactions energy: -2115.568 where: short stacking energy: -856.777 Base-Backbone interact. energy: -0.490 local terms energy: -948.653898 where: bonds (distance) C4'-P energy: -167.857 bonds (distance) P-C4' energy: -164.114 flat angles C4'-P-C4' energy: -207.682 flat angles P-C4'-P energy: -127.943 tors. eta vs tors. theta energy: -281.058 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2923.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.533768 (E_RNA) where: Base-Base interactions energy: -2014.301 where: short stacking energy: -809.550 Base-Backbone interact. energy: 1.131 local terms energy: -914.363514 where: bonds (distance) C4'-P energy: -154.565 bonds (distance) P-C4' energy: -180.259 flat angles C4'-P-C4' energy: -199.583 flat angles P-C4'-P energy: -120.232 tors. eta vs tors. theta energy: -259.724 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2752.633510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.633510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.719167 (E_RNA) where: Base-Base interactions energy: -1875.743 where: short stacking energy: -815.464 Base-Backbone interact. energy: -1.977 local terms energy: -888.999461 where: bonds (distance) C4'-P energy: -162.878 bonds (distance) P-C4' energy: -152.629 flat angles C4'-P-C4' energy: -194.242 flat angles P-C4'-P energy: -119.731 tors. eta vs tors. theta energy: -259.520 Dist. restrs. and SS energy: 14.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2668.549170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.379096 (E_RNA) where: Base-Base interactions energy: -1828.516 where: short stacking energy: -721.970 Base-Backbone interact. energy: 0.189 local terms energy: -849.052007 where: bonds (distance) C4'-P energy: -155.644 bonds (distance) P-C4' energy: -150.447 flat angles C4'-P-C4' energy: -200.272 flat angles P-C4'-P energy: -99.135 tors. eta vs tors. theta energy: -243.554 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2522.039217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.039217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.992550 (E_RNA) where: Base-Base interactions energy: -1712.021 where: short stacking energy: -724.706 Base-Backbone interact. energy: 0.852 local terms energy: -815.823642 where: bonds (distance) C4'-P energy: -122.260 bonds (distance) P-C4' energy: -167.170 flat angles C4'-P-C4' energy: -178.038 flat angles P-C4'-P energy: -124.966 tors. eta vs tors. theta energy: -223.389 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2324.309347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.309347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.461348 (E_RNA) where: Base-Base interactions energy: -1559.934 where: short stacking energy: -659.484 Base-Backbone interact. energy: -1.020 local terms energy: -778.507200 where: bonds (distance) C4'-P energy: -159.008 bonds (distance) P-C4' energy: -150.685 flat angles C4'-P-C4' energy: -189.199 flat angles P-C4'-P energy: -96.821 tors. eta vs tors. theta energy: -182.794 Dist. restrs. and SS energy: 15.152 (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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2235.203806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.203806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.536468 (E_RNA) where: Base-Base interactions energy: -1511.555 where: short stacking energy: -629.491 Base-Backbone interact. energy: 0.981 local terms energy: -744.962235 where: bonds (distance) C4'-P energy: -145.444 bonds (distance) P-C4' energy: -156.271 flat angles C4'-P-C4' energy: -163.757 flat angles P-C4'-P energy: -96.638 tors. eta vs tors. theta energy: -182.853 Dist. restrs. and SS energy: 20.333 (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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2128.698797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.698797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.803515 (E_RNA) where: Base-Base interactions energy: -1431.568 where: short stacking energy: -578.828 Base-Backbone interact. energy: -4.028 local terms energy: -712.206718 where: bonds (distance) C4'-P energy: -152.000 bonds (distance) P-C4' energy: -155.619 flat angles C4'-P-C4' energy: -141.674 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -158.789 Dist. restrs. and SS energy: 19.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1942.421120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.421120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.700033 (E_RNA) where: Base-Base interactions energy: -1350.315 where: short stacking energy: -510.569 Base-Backbone interact. energy: -0.611 local terms energy: -611.774678 where: bonds (distance) C4'-P energy: -121.292 bonds (distance) P-C4' energy: -132.148 flat angles C4'-P-C4' energy: -160.151 flat angles P-C4'-P energy: -81.395 tors. eta vs tors. theta energy: -116.789 Dist. restrs. and SS energy: 20.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -3186.887675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.887675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.276335 (E_RNA) where: Base-Base interactions energy: -2192.101 where: short stacking energy: -917.223 Base-Backbone interact. energy: 0.154 local terms energy: -998.329381 where: bonds (distance) C4'-P energy: -161.964 bonds (distance) P-C4' energy: -178.167 flat angles C4'-P-C4' energy: -224.121 flat angles P-C4'-P energy: -139.070 tors. eta vs tors. theta energy: -295.008 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -3030.508378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.508378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.813537 (E_RNA) where: Base-Base interactions energy: -2087.230 where: short stacking energy: -885.715 Base-Backbone interact. energy: -0.843 local terms energy: -946.740057 where: bonds (distance) C4'-P energy: -171.423 bonds (distance) P-C4' energy: -180.150 flat angles C4'-P-C4' energy: -185.584 flat angles P-C4'-P energy: -138.369 tors. eta vs tors. theta energy: -271.214 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2922.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.465352 (E_RNA) where: Base-Base interactions energy: -2009.371 where: short stacking energy: -812.363 Base-Backbone interact. energy: -2.735 local terms energy: -917.359523 where: bonds (distance) C4'-P energy: -179.739 bonds (distance) P-C4' energy: -164.979 flat angles C4'-P-C4' energy: -192.421 flat angles P-C4'-P energy: -138.802 tors. eta vs tors. theta energy: -241.418 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2786.488524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.488524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.625023 (E_RNA) where: Base-Base interactions energy: -1907.847 where: short stacking energy: -796.366 Base-Backbone interact. energy: 0.940 local terms energy: -891.718849 where: bonds (distance) C4'-P energy: -163.122 bonds (distance) P-C4' energy: -172.179 flat angles C4'-P-C4' energy: -188.210 flat angles P-C4'-P energy: -131.409 tors. eta vs tors. theta energy: -236.798 Dist. restrs. and SS energy: 12.136 (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: 104 Temperature: 1.100000 Total energy: -2667.851526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.851526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.757215 (E_RNA) where: Base-Base interactions energy: -1820.948 where: short stacking energy: -750.622 Base-Backbone interact. energy: -2.402 local terms energy: -856.407642 where: bonds (distance) C4'-P energy: -170.068 bonds (distance) P-C4' energy: -167.115 flat angles C4'-P-C4' energy: -162.107 flat angles P-C4'-P energy: -127.082 tors. eta vs tors. theta energy: -230.035 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2515.860126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.860126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.148566 (E_RNA) where: Base-Base interactions energy: -1695.347 where: short stacking energy: -715.427 Base-Backbone interact. energy: -1.879 local terms energy: -822.922532 where: bonds (distance) C4'-P energy: -162.633 bonds (distance) P-C4' energy: -161.404 flat angles C4'-P-C4' energy: -173.385 flat angles P-C4'-P energy: -118.148 tors. eta vs tors. theta energy: -207.352 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2380.458186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.458186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.092982 (E_RNA) where: Base-Base interactions energy: -1608.672 where: short stacking energy: -662.203 Base-Backbone interact. energy: 2.300 local terms energy: -788.721438 where: bonds (distance) C4'-P energy: -147.513 bonds (distance) P-C4' energy: -160.317 flat angles C4'-P-C4' energy: -185.889 flat angles P-C4'-P energy: -101.226 tors. eta vs tors. theta energy: -193.777 Dist. restrs. and SS energy: 14.635 (S_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: -2257.443970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.443970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.115154 (E_RNA) where: Base-Base interactions energy: -1550.612 where: short stacking energy: -611.515 Base-Backbone interact. energy: 1.226 local terms energy: -722.728725 where: bonds (distance) C4'-P energy: -148.134 bonds (distance) P-C4' energy: -137.361 flat angles C4'-P-C4' energy: -163.468 flat angles P-C4'-P energy: -91.996 tors. eta vs tors. theta energy: -181.769 Dist. restrs. and SS energy: 14.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2134.106542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.106542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.973528 (E_RNA) where: Base-Base interactions energy: -1504.478 where: short stacking energy: -626.923 Base-Backbone interact. energy: 5.496 local terms energy: -662.991505 where: bonds (distance) C4'-P energy: -138.360 bonds (distance) P-C4' energy: -115.724 flat angles C4'-P-C4' energy: -157.127 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -170.738 Dist. restrs. and SS energy: 27.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1929.020301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.020301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.804274 (E_RNA) where: Base-Base interactions energy: -1330.302 where: short stacking energy: -551.164 Base-Backbone interact. energy: 0.720 local terms energy: -623.222064 where: bonds (distance) C4'-P energy: -137.419 bonds (distance) P-C4' energy: -117.087 flat angles C4'-P-C4' energy: -148.005 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -134.597 Dist. restrs. and SS energy: 23.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -3199.883756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.883756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.300813 (E_RNA) where: Base-Base interactions energy: -2197.938 where: short stacking energy: -898.814 Base-Backbone interact. energy: 1.922 local terms energy: -1006.284643 where: bonds (distance) C4'-P energy: -176.340 bonds (distance) P-C4' energy: -176.122 flat angles C4'-P-C4' energy: -214.221 flat angles P-C4'-P energy: -149.243 tors. eta vs tors. theta energy: -290.357 Dist. restrs. and SS energy: 2.417 (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: 105 Temperature: 0.950000 Total energy: -3005.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.093371 (E_RNA) where: Base-Base interactions energy: -2060.675 where: short stacking energy: -848.381 Base-Backbone interact. energy: -5.107 local terms energy: -946.311408 where: bonds (distance) C4'-P energy: -184.029 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -196.695 flat angles P-C4'-P energy: -134.164 tors. eta vs tors. theta energy: -264.971 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2908.252578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.941459 (E_RNA) where: Base-Base interactions energy: -1992.051 where: short stacking energy: -777.832 Base-Backbone interact. energy: -1.578 local terms energy: -920.313351 where: bonds (distance) C4'-P energy: -173.851 bonds (distance) P-C4' energy: -172.016 flat angles C4'-P-C4' energy: -193.688 flat angles P-C4'-P energy: -131.978 tors. eta vs tors. theta energy: -248.781 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2747.979288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.979288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.394616 (E_RNA) where: Base-Base interactions energy: -1849.958 where: short stacking energy: -796.232 Base-Backbone interact. energy: 0.841 local terms energy: -911.277942 where: bonds (distance) C4'-P energy: -165.245 bonds (distance) P-C4' energy: -172.904 flat angles C4'-P-C4' energy: -193.943 flat angles P-C4'-P energy: -116.749 tors. eta vs tors. theta energy: -262.437 Dist. restrs. and SS energy: 12.415 (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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2675.118007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.118007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.130233 (E_RNA) where: Base-Base interactions energy: -1839.444 where: short stacking energy: -749.327 Base-Backbone interact. energy: 3.494 local terms energy: -852.180776 where: bonds (distance) C4'-P energy: -183.413 bonds (distance) P-C4' energy: -162.567 flat angles C4'-P-C4' energy: -168.090 flat angles P-C4'-P energy: -117.660 tors. eta vs tors. theta energy: -220.451 Dist. restrs. and SS energy: 13.012 (S_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: 105 Temperature: 1.150000 Total energy: -2522.653681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.653681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.464557 (E_RNA) where: Base-Base interactions energy: -1703.463 where: short stacking energy: -691.323 Base-Backbone interact. energy: 2.991 local terms energy: -827.992336 where: bonds (distance) C4'-P energy: -155.204 bonds (distance) P-C4' energy: -174.161 flat angles C4'-P-C4' energy: -170.740 flat angles P-C4'-P energy: -103.799 tors. eta vs tors. theta energy: -224.088 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2359.900470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.900470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.810681 (E_RNA) where: Base-Base interactions energy: -1598.143 where: short stacking energy: -666.167 Base-Backbone interact. energy: -3.169 local terms energy: -783.498674 where: bonds (distance) C4'-P energy: -152.580 bonds (distance) P-C4' energy: -156.989 flat angles C4'-P-C4' energy: -175.108 flat angles P-C4'-P energy: -99.279 tors. eta vs tors. theta energy: -199.542 Dist. restrs. and SS energy: 24.910 (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: 105 Temperature: 1.250000 Total energy: -2262.233910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.233910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.188450 (E_RNA) where: Base-Base interactions energy: -1549.968 where: short stacking energy: -616.162 Base-Backbone interact. energy: -0.590 local terms energy: -723.630177 where: bonds (distance) C4'-P energy: -150.842 bonds (distance) P-C4' energy: -123.369 flat angles C4'-P-C4' energy: -159.104 flat angles P-C4'-P energy: -109.127 tors. eta vs tors. theta energy: -181.189 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2046.851077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.851077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.013116 (E_RNA) where: Base-Base interactions energy: -1391.609 where: short stacking energy: -570.388 Base-Backbone interact. energy: 1.538 local terms energy: -685.941691 where: bonds (distance) C4'-P energy: -147.051 bonds (distance) P-C4' energy: -154.996 flat angles C4'-P-C4' energy: -135.963 flat angles P-C4'-P energy: -90.076 tors. eta vs tors. theta energy: -157.855 Dist. restrs. and SS energy: 29.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1975.769572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.769572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.211601 (E_RNA) where: Base-Base interactions energy: -1298.085 where: short stacking energy: -522.720 Base-Backbone interact. energy: 1.981 local terms energy: -709.107429 where: bonds (distance) C4'-P energy: -150.390 bonds (distance) P-C4' energy: -164.958 flat angles C4'-P-C4' energy: -145.949 flat angles P-C4'-P energy: -100.844 tors. eta vs tors. theta energy: -146.966 Dist. restrs. and SS energy: 29.442 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -3182.553659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.553659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.793442 (E_RNA) where: Base-Base interactions energy: -2178.838 where: short stacking energy: -903.845 Base-Backbone interact. energy: -6.336 local terms energy: -1000.619271 where: bonds (distance) C4'-P energy: -179.214 bonds (distance) P-C4' energy: -187.719 flat angles C4'-P-C4' energy: -203.418 flat angles P-C4'-P energy: -142.358 tors. eta vs tors. theta energy: -287.910 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -3048.843885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.843885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.239820 (E_RNA) where: Base-Base interactions energy: -2110.614 where: short stacking energy: -878.120 Base-Backbone interact. energy: -3.098 local terms energy: -941.527321 where: bonds (distance) C4'-P energy: -155.307 bonds (distance) P-C4' energy: -190.020 flat angles C4'-P-C4' energy: -190.798 flat angles P-C4'-P energy: -126.850 tors. eta vs tors. theta energy: -278.552 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2914.761645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.761645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.287158 (E_RNA) where: Base-Base interactions energy: -2000.405 where: short stacking energy: -829.600 Base-Backbone interact. energy: 1.967 local terms energy: -921.849469 where: bonds (distance) C4'-P energy: -143.457 bonds (distance) P-C4' energy: -183.541 flat angles C4'-P-C4' energy: -199.723 flat angles P-C4'-P energy: -126.054 tors. eta vs tors. theta energy: -269.074 Dist. restrs. and SS energy: 5.526 (S_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: -2811.258676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.258676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.254802 (E_RNA) where: Base-Base interactions energy: -1911.904 where: short stacking energy: -787.267 Base-Backbone interact. energy: -0.726 local terms energy: -910.624244 where: bonds (distance) C4'-P energy: -157.853 bonds (distance) P-C4' energy: -182.648 flat angles C4'-P-C4' energy: -188.349 flat angles P-C4'-P energy: -138.614 tors. eta vs tors. theta energy: -243.159 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2664.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.409609 (E_RNA) where: Base-Base interactions energy: -1793.970 where: short stacking energy: -737.121 Base-Backbone interact. energy: -0.999 local terms energy: -883.440285 where: bonds (distance) C4'-P energy: -156.828 bonds (distance) P-C4' energy: -179.602 flat angles C4'-P-C4' energy: -187.917 flat angles P-C4'-P energy: -122.394 tors. eta vs tors. theta energy: -236.700 Dist. restrs. and SS energy: 14.131 (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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2550.074715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.074715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.245635 (E_RNA) where: Base-Base interactions energy: -1746.157 where: short stacking energy: -692.290 Base-Backbone interact. energy: 4.914 local terms energy: -812.002398 where: bonds (distance) C4'-P energy: -151.449 bonds (distance) P-C4' energy: -151.191 flat angles C4'-P-C4' energy: -181.218 flat angles P-C4'-P energy: -112.093 tors. eta vs tors. theta energy: -216.052 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2295.782250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.782250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.355460 (E_RNA) where: Base-Base interactions energy: -1530.666 where: short stacking energy: -607.526 Base-Backbone interact. energy: 3.348 local terms energy: -779.037135 where: bonds (distance) C4'-P energy: -169.490 bonds (distance) P-C4' energy: -168.650 flat angles C4'-P-C4' energy: -167.048 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -176.968 Dist. restrs. and SS energy: 10.573 (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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2281.376841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.376841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.986249 (E_RNA) where: Base-Base interactions energy: -1520.688 where: short stacking energy: -641.541 Base-Backbone interact. energy: -2.063 local terms energy: -775.235514 where: bonds (distance) C4'-P energy: -140.862 bonds (distance) P-C4' energy: -163.961 flat angles C4'-P-C4' energy: -169.063 flat angles P-C4'-P energy: -95.358 tors. eta vs tors. theta energy: -205.992 Dist. restrs. and SS energy: 16.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2042.123741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.123741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.440350 (E_RNA) where: Base-Base interactions energy: -1371.524 where: short stacking energy: -542.395 Base-Backbone interact. energy: 5.898 local terms energy: -694.814502 where: bonds (distance) C4'-P energy: -140.139 bonds (distance) P-C4' energy: -152.387 flat angles C4'-P-C4' energy: -145.230 flat angles P-C4'-P energy: -89.740 tors. eta vs tors. theta energy: -167.318 Dist. restrs. and SS energy: 18.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1944.649938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.649938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.378789 (E_RNA) where: Base-Base interactions energy: -1323.559 where: short stacking energy: -512.081 Base-Backbone interact. energy: 4.329 local terms energy: -644.148967 where: bonds (distance) C4'-P energy: -137.175 bonds (distance) P-C4' energy: -153.540 flat angles C4'-P-C4' energy: -154.163 flat angles P-C4'-P energy: -77.461 tors. eta vs tors. theta energy: -121.810 Dist. restrs. and SS energy: 18.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -3173.252286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3173.252286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3177.112182 (E_RNA) where: Base-Base interactions energy: -2201.978 where: short stacking energy: -894.960 Base-Backbone interact. energy: -2.779 local terms energy: -972.355853 where: bonds (distance) C4'-P energy: -175.086 bonds (distance) P-C4' energy: -157.353 flat angles C4'-P-C4' energy: -197.645 flat angles P-C4'-P energy: -146.378 tors. eta vs tors. theta energy: -295.894 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -3036.333953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.333953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.727189 (E_RNA) where: Base-Base interactions energy: -2069.120 where: short stacking energy: -860.952 Base-Backbone interact. energy: -2.859 local terms energy: -970.747971 where: bonds (distance) C4'-P energy: -187.726 bonds (distance) P-C4' energy: -190.617 flat angles C4'-P-C4' energy: -182.370 flat angles P-C4'-P energy: -131.438 tors. eta vs tors. theta energy: -278.597 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2907.668414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.668414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.100949 (E_RNA) where: Base-Base interactions energy: -1972.378 where: short stacking energy: -819.553 Base-Backbone interact. energy: 0.453 local terms energy: -940.176787 where: bonds (distance) C4'-P energy: -178.175 bonds (distance) P-C4' energy: -181.910 flat angles C4'-P-C4' energy: -199.404 flat angles P-C4'-P energy: -123.556 tors. eta vs tors. theta energy: -257.132 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2805.523833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.523833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.932063 (E_RNA) where: Base-Base interactions energy: -1916.922 where: short stacking energy: -799.761 Base-Backbone interact. energy: -1.035 local terms energy: -900.975667 where: bonds (distance) C4'-P energy: -171.186 bonds (distance) P-C4' energy: -184.518 flat angles C4'-P-C4' energy: -177.550 flat angles P-C4'-P energy: -120.740 tors. eta vs tors. theta energy: -246.981 Dist. restrs. and SS energy: 13.408 (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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2676.953743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.953743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.747021 (E_RNA) where: Base-Base interactions energy: -1845.149 where: short stacking energy: -775.184 Base-Backbone interact. energy: -3.938 local terms energy: -835.659664 where: bonds (distance) C4'-P energy: -129.011 bonds (distance) P-C4' energy: -162.540 flat angles C4'-P-C4' energy: -195.226 flat angles P-C4'-P energy: -126.078 tors. eta vs tors. theta energy: -222.804 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2555.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.951477 (E_RNA) where: Base-Base interactions energy: -1726.053 where: short stacking energy: -722.514 Base-Backbone interact. energy: -2.790 local terms energy: -834.108920 where: bonds (distance) C4'-P energy: -148.655 bonds (distance) P-C4' energy: -161.895 flat angles C4'-P-C4' energy: -170.854 flat angles P-C4'-P energy: -122.872 tors. eta vs tors. theta energy: -229.832 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2330.842593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.842593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.079898 (E_RNA) where: Base-Base interactions energy: -1586.987 where: short stacking energy: -656.373 Base-Backbone interact. energy: -0.302 local terms energy: -753.790461 where: bonds (distance) C4'-P energy: -148.493 bonds (distance) P-C4' energy: -153.798 flat angles C4'-P-C4' energy: -165.916 flat angles P-C4'-P energy: -90.694 tors. eta vs tors. theta energy: -194.890 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2326.581946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.581946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.891217 (E_RNA) where: Base-Base interactions energy: -1598.500 where: short stacking energy: -633.798 Base-Backbone interact. energy: 1.783 local terms energy: -743.174020 where: bonds (distance) C4'-P energy: -159.267 bonds (distance) P-C4' energy: -148.429 flat angles C4'-P-C4' energy: -159.483 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -175.845 Dist. restrs. and SS energy: 13.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2062.180371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.180371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.518654 (E_RNA) where: Base-Base interactions energy: -1362.380 where: short stacking energy: -574.968 Base-Backbone interact. energy: -0.551 local terms energy: -719.587244 where: bonds (distance) C4'-P energy: -159.201 bonds (distance) P-C4' energy: -150.361 flat angles C4'-P-C4' energy: -166.328 flat angles P-C4'-P energy: -95.691 tors. eta vs tors. theta energy: -148.006 Dist. restrs. and SS energy: 20.338 (S_DIST_RNA) chem. 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: -1997.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.844009 (E_RNA) where: Base-Base interactions energy: -1362.421 where: short stacking energy: -554.230 Base-Backbone interact. energy: 0.067 local terms energy: -662.489518 where: bonds (distance) C4'-P energy: -124.177 bonds (distance) P-C4' energy: -140.975 flat angles C4'-P-C4' energy: -154.763 flat angles P-C4'-P energy: -97.830 tors. eta vs tors. theta energy: -144.745 Dist. restrs. and SS energy: 27.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -3198.839748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.839748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3200.709728 (E_RNA) where: Base-Base interactions energy: -2192.330 where: short stacking energy: -902.065 Base-Backbone interact. energy: -2.671 local terms energy: -1005.709088 where: bonds (distance) C4'-P energy: -185.058 bonds (distance) P-C4' energy: -170.327 flat angles C4'-P-C4' energy: -214.090 flat angles P-C4'-P energy: -138.060 tors. eta vs tors. theta energy: -298.173 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2979.779717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.613361 (E_RNA) where: Base-Base interactions energy: -2034.202 where: short stacking energy: -832.728 Base-Backbone interact. energy: 0.077 local terms energy: -957.487845 where: bonds (distance) C4'-P energy: -167.717 bonds (distance) P-C4' energy: -186.999 flat angles C4'-P-C4' energy: -194.479 flat angles P-C4'-P energy: -131.507 tors. eta vs tors. theta energy: -276.785 Dist. restrs. and SS energy: 11.834 (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: 108 Temperature: 1.000000 Total energy: -2961.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.840547 (E_RNA) where: Base-Base interactions energy: -2045.059 where: short stacking energy: -877.809 Base-Backbone interact. energy: 3.792 local terms energy: -927.573611 where: bonds (distance) C4'-P energy: -161.249 bonds (distance) P-C4' energy: -153.595 flat angles C4'-P-C4' energy: -207.804 flat angles P-C4'-P energy: -131.943 tors. eta vs tors. theta energy: -272.982 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2790.859724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.859724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.222144 (E_RNA) where: Base-Base interactions energy: -1913.294 where: short stacking energy: -796.281 Base-Backbone interact. energy: -1.650 local terms energy: -887.277830 where: bonds (distance) C4'-P energy: -167.370 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -185.548 flat angles P-C4'-P energy: -119.439 tors. eta vs tors. theta energy: -249.240 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2677.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.683976 (E_RNA) where: Base-Base interactions energy: -1855.022 where: short stacking energy: -781.238 Base-Backbone interact. energy: 0.579 local terms energy: -834.241183 where: bonds (distance) C4'-P energy: -138.129 bonds (distance) P-C4' energy: -174.702 flat angles C4'-P-C4' energy: -169.658 flat angles P-C4'-P energy: -125.481 tors. eta vs tors. theta energy: -226.271 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2557.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.672726 (E_RNA) where: Base-Base interactions energy: -1719.391 where: short stacking energy: -730.587 Base-Backbone interact. energy: -5.486 local terms energy: -840.795917 where: bonds (distance) C4'-P energy: -145.426 bonds (distance) P-C4' energy: -164.994 flat angles C4'-P-C4' energy: -183.826 flat angles P-C4'-P energy: -129.053 tors. eta vs tors. theta energy: -217.497 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2452.483955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.483955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.568304 (E_RNA) where: Base-Base interactions energy: -1680.932 where: short stacking energy: -678.800 Base-Backbone interact. energy: 11.717 local terms energy: -801.353153 where: bonds (distance) C4'-P energy: -146.862 bonds (distance) P-C4' energy: -147.289 flat angles C4'-P-C4' energy: -178.250 flat angles P-C4'-P energy: -104.051 tors. eta vs tors. theta energy: -224.902 Dist. restrs. and SS energy: 18.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2222.052692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.282606 (E_RNA) where: Base-Base interactions energy: -1488.267 where: short stacking energy: -603.395 Base-Backbone interact. energy: 4.266 local terms energy: -754.280887 where: bonds (distance) C4'-P energy: -155.397 bonds (distance) P-C4' energy: -170.375 flat angles C4'-P-C4' energy: -160.765 flat angles P-C4'-P energy: -96.756 tors. eta vs tors. theta energy: -170.988 Dist. restrs. and SS energy: 16.230 (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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2067.600036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.600036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.464436 (E_RNA) where: Base-Base interactions energy: -1407.659 where: short stacking energy: -559.684 Base-Backbone interact. energy: 0.833 local terms energy: -682.638106 where: bonds (distance) C4'-P energy: -140.732 bonds (distance) P-C4' energy: -132.150 flat angles C4'-P-C4' energy: -155.339 flat angles P-C4'-P energy: -105.456 tors. eta vs tors. theta energy: -148.961 Dist. restrs. and SS energy: 21.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1998.137622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.137622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.787728 (E_RNA) where: Base-Base interactions energy: -1389.871 where: short stacking energy: -530.004 Base-Backbone interact. energy: -3.276 local terms energy: -626.640992 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -141.866 flat angles P-C4'-P energy: -98.412 tors. eta vs tors. theta energy: -143.927 Dist. restrs. and SS energy: 21.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -3207.289176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.740692 (E_RNA) where: Base-Base interactions energy: -2220.555 where: short stacking energy: -904.483 Base-Backbone interact. energy: -5.369 local terms energy: -983.816442 where: bonds (distance) C4'-P energy: -173.467 bonds (distance) P-C4' energy: -171.410 flat angles C4'-P-C4' energy: -209.464 flat angles P-C4'-P energy: -145.596 tors. eta vs tors. theta energy: -283.879 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -3010.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.522783 (E_RNA) where: Base-Base interactions energy: -2056.871 where: short stacking energy: -832.031 Base-Backbone interact. energy: -0.368 local terms energy: -959.284578 where: bonds (distance) C4'-P energy: -169.793 bonds (distance) P-C4' energy: -188.942 flat angles C4'-P-C4' energy: -194.858 flat angles P-C4'-P energy: -133.854 tors. eta vs tors. theta energy: -271.838 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2978.306527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.306527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.145622 (E_RNA) where: Base-Base interactions energy: -2075.835 where: short stacking energy: -847.643 Base-Backbone interact. energy: 0.134 local terms energy: -908.444468 where: bonds (distance) C4'-P energy: -147.480 bonds (distance) P-C4' energy: -170.954 flat angles C4'-P-C4' energy: -199.884 flat angles P-C4'-P energy: -134.416 tors. eta vs tors. theta energy: -255.711 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2773.930968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.930968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.783766 (E_RNA) where: Base-Base interactions energy: -1898.660 where: short stacking energy: -770.403 Base-Backbone interact. energy: -3.806 local terms energy: -877.317917 where: bonds (distance) C4'-P energy: -164.097 bonds (distance) P-C4' energy: -162.801 flat angles C4'-P-C4' energy: -187.143 flat angles P-C4'-P energy: -116.577 tors. eta vs tors. theta energy: -246.700 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2735.542068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.542068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.021920 (E_RNA) where: Base-Base interactions energy: -1879.149 where: short stacking energy: -786.587 Base-Backbone interact. energy: -3.301 local terms energy: -865.572703 where: bonds (distance) C4'-P energy: -155.634 bonds (distance) P-C4' energy: -181.076 flat angles C4'-P-C4' energy: -181.856 flat angles P-C4'-P energy: -113.963 tors. eta vs tors. theta energy: -233.044 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2576.293968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.293968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.723079 (E_RNA) where: Base-Base interactions energy: -1798.705 where: short stacking energy: -736.897 Base-Backbone interact. energy: -4.154 local terms energy: -781.864035 where: bonds (distance) C4'-P energy: -134.597 bonds (distance) P-C4' energy: -151.946 flat angles C4'-P-C4' energy: -190.871 flat angles P-C4'-P energy: -80.394 tors. eta vs tors. theta energy: -224.057 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2475.305581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.305581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.960135 (E_RNA) where: Base-Base interactions energy: -1688.535 where: short stacking energy: -668.336 Base-Backbone interact. energy: -2.723 local terms energy: -795.702444 where: bonds (distance) C4'-P energy: -150.331 bonds (distance) P-C4' energy: -149.410 flat angles C4'-P-C4' energy: -161.027 flat angles P-C4'-P energy: -111.182 tors. eta vs tors. theta energy: -223.752 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2188.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.090094 (E_RNA) where: Base-Base interactions energy: -1498.495 where: short stacking energy: -595.513 Base-Backbone interact. energy: 3.751 local terms energy: -707.345706 where: bonds (distance) C4'-P energy: -143.856 bonds (distance) P-C4' energy: -152.795 flat angles C4'-P-C4' energy: -164.216 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -153.317 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2044.096315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.096315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.821051 (E_RNA) where: Base-Base interactions energy: -1373.395 where: short stacking energy: -564.258 Base-Backbone interact. energy: 1.257 local terms energy: -693.682843 where: bonds (distance) C4'-P energy: -129.752 bonds (distance) P-C4' energy: -139.278 flat angles C4'-P-C4' energy: -165.026 flat angles P-C4'-P energy: -105.544 tors. eta vs tors. theta energy: -154.082 Dist. restrs. and SS energy: 21.725 (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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1903.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.753126 (E_RNA) where: Base-Base interactions energy: -1270.420 where: short stacking energy: -500.396 Base-Backbone interact. energy: -1.869 local terms energy: -659.464130 where: bonds (distance) C4'-P energy: -135.419 bonds (distance) P-C4' energy: -156.120 flat angles C4'-P-C4' energy: -146.409 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -125.902 Dist. restrs. and SS energy: 27.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -3224.779705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.779705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.696034 (E_RNA) where: Base-Base interactions energy: -2253.979 where: short stacking energy: -934.740 Base-Backbone interact. energy: -0.580 local terms energy: -972.136864 where: bonds (distance) C4'-P energy: -165.188 bonds (distance) P-C4' energy: -163.957 flat angles C4'-P-C4' energy: -211.762 flat angles P-C4'-P energy: -132.184 tors. eta vs tors. theta energy: -299.046 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2991.856808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.856808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.382837 (E_RNA) where: Base-Base interactions energy: -2031.537 where: short stacking energy: -846.581 Base-Backbone interact. energy: 1.162 local terms energy: -969.007963 where: bonds (distance) C4'-P energy: -176.820 bonds (distance) P-C4' energy: -175.226 flat angles C4'-P-C4' energy: -208.410 flat angles P-C4'-P energy: -133.879 tors. eta vs tors. theta energy: -274.673 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2963.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.609773 (E_RNA) where: Base-Base interactions energy: -2027.039 where: short stacking energy: -856.156 Base-Backbone interact. energy: -1.446 local terms energy: -939.125630 where: bonds (distance) C4'-P energy: -165.668 bonds (distance) P-C4' energy: -159.905 flat angles C4'-P-C4' energy: -201.425 flat angles P-C4'-P energy: -136.972 tors. eta vs tors. theta energy: -275.156 Dist. restrs. and SS energy: 3.937 (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: 110 Temperature: 1.050000 Total energy: -2763.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.129185 (E_RNA) where: Base-Base interactions energy: -1908.211 where: short stacking energy: -787.962 Base-Backbone interact. energy: -2.666 local terms energy: -863.252052 where: bonds (distance) C4'-P energy: -147.078 bonds (distance) P-C4' energy: -173.428 flat angles C4'-P-C4' energy: -187.494 flat angles P-C4'-P energy: -112.511 tors. eta vs tors. theta energy: -242.741 Dist. restrs. and SS energy: 11.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2715.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.655043 (E_RNA) where: Base-Base interactions energy: -1854.218 where: short stacking energy: -762.021 Base-Backbone interact. energy: -1.810 local terms energy: -878.627758 where: bonds (distance) C4'-P energy: -156.698 bonds (distance) P-C4' energy: -163.722 flat angles C4'-P-C4' energy: -177.085 flat angles P-C4'-P energy: -138.553 tors. eta vs tors. theta energy: -242.569 Dist. restrs. and SS energy: 19.625 (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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2542.505305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.505305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.287563 (E_RNA) where: Base-Base interactions energy: -1716.414 where: short stacking energy: -714.053 Base-Backbone interact. energy: 3.409 local terms energy: -838.282943 where: bonds (distance) C4'-P energy: -174.239 bonds (distance) P-C4' energy: -158.070 flat angles C4'-P-C4' energy: -170.060 flat angles P-C4'-P energy: -118.923 tors. eta vs tors. theta energy: -216.991 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2496.537731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.537731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.888888 (E_RNA) where: Base-Base interactions energy: -1701.460 where: short stacking energy: -711.842 Base-Backbone interact. energy: -0.450 local terms energy: -818.978029 where: bonds (distance) C4'-P energy: -138.638 bonds (distance) P-C4' energy: -165.436 flat angles C4'-P-C4' energy: -175.214 flat angles P-C4'-P energy: -122.532 tors. eta vs tors. theta energy: -217.158 Dist. restrs. and SS energy: 24.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2211.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.227205 (E_RNA) where: Base-Base interactions energy: -1504.346 where: short stacking energy: -594.607 Base-Backbone interact. energy: -4.021 local terms energy: -719.860035 where: bonds (distance) C4'-P energy: -147.584 bonds (distance) P-C4' energy: -156.014 flat angles C4'-P-C4' energy: -151.515 flat angles P-C4'-P energy: -99.721 tors. eta vs tors. theta energy: -165.026 Dist. restrs. and SS energy: 16.775 (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: 110 Temperature: 1.300000 Total energy: -2074.822350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.822350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.333731 (E_RNA) where: Base-Base interactions energy: -1397.736 where: short stacking energy: -575.153 Base-Backbone interact. energy: 1.572 local terms energy: -704.169823 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -157.252 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -182.487 Dist. restrs. and SS energy: 25.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -2018.738918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.738918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.258039 (E_RNA) where: Base-Base interactions energy: -1398.207 where: short stacking energy: -546.462 Base-Backbone interact. energy: 8.773 local terms energy: -644.823332 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -130.038 flat angles C4'-P-C4' energy: -136.866 flat angles P-C4'-P energy: -99.486 tors. eta vs tors. theta energy: -156.423 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -3219.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3219.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.120331 (E_RNA) where: Base-Base interactions energy: -2213.971 where: short stacking energy: -909.393 Base-Backbone interact. energy: -4.772 local terms energy: -1003.376942 where: bonds (distance) C4'-P energy: -187.236 bonds (distance) P-C4' energy: -166.931 flat angles C4'-P-C4' energy: -206.869 flat angles P-C4'-P energy: -145.496 tors. eta vs tors. theta energy: -296.845 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -3032.640728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.640728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.624945 (E_RNA) where: Base-Base interactions energy: -2054.792 where: short stacking energy: -872.588 Base-Backbone interact. energy: -2.331 local terms energy: -980.502441 where: bonds (distance) C4'-P energy: -171.011 bonds (distance) P-C4' energy: -176.537 flat angles C4'-P-C4' energy: -215.874 flat angles P-C4'-P energy: -145.120 tors. eta vs tors. theta energy: -271.960 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2901.515722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.515722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.585117 (E_RNA) where: Base-Base interactions energy: -2004.598 where: short stacking energy: -843.417 Base-Backbone interact. energy: 3.226 local terms energy: -910.213195 where: bonds (distance) C4'-P energy: -169.000 bonds (distance) P-C4' energy: -169.378 flat angles C4'-P-C4' energy: -185.924 flat angles P-C4'-P energy: -126.792 tors. eta vs tors. theta energy: -259.120 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2770.625724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.625724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.312258 (E_RNA) where: Base-Base interactions energy: -1899.735 where: short stacking energy: -774.947 Base-Backbone interact. energy: -0.604 local terms energy: -879.973600 where: bonds (distance) C4'-P energy: -165.867 bonds (distance) P-C4' energy: -171.518 flat angles C4'-P-C4' energy: -177.887 flat angles P-C4'-P energy: -127.663 tors. eta vs tors. theta energy: -237.038 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2707.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.766555 (E_RNA) where: Base-Base interactions energy: -1854.072 where: short stacking energy: -763.072 Base-Backbone interact. energy: -3.613 local terms energy: -860.081507 where: bonds (distance) C4'-P energy: -143.182 bonds (distance) P-C4' energy: -170.512 flat angles C4'-P-C4' energy: -193.546 flat angles P-C4'-P energy: -116.187 tors. eta vs tors. theta energy: -236.655 Dist. restrs. and SS energy: 10.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2566.862687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.862687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.473743 (E_RNA) where: Base-Base interactions energy: -1764.019 where: short stacking energy: -752.969 Base-Backbone interact. energy: -1.411 local terms energy: -808.044290 where: bonds (distance) C4'-P energy: -147.931 bonds (distance) P-C4' energy: -160.611 flat angles C4'-P-C4' energy: -169.283 flat angles P-C4'-P energy: -91.331 tors. eta vs tors. theta energy: -238.888 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2501.475986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.475986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.607473 (E_RNA) where: Base-Base interactions energy: -1704.561 where: short stacking energy: -715.234 Base-Backbone interact. energy: -4.753 local terms energy: -803.293521 where: bonds (distance) C4'-P energy: -151.916 bonds (distance) P-C4' energy: -151.383 flat angles C4'-P-C4' energy: -158.400 flat angles P-C4'-P energy: -111.631 tors. eta vs tors. theta energy: -229.964 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2275.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.258781 (E_RNA) where: Base-Base interactions energy: -1517.243 where: short stacking energy: -640.821 Base-Backbone interact. energy: 7.758 local terms energy: -783.773403 where: bonds (distance) C4'-P energy: -139.735 bonds (distance) P-C4' energy: -160.144 flat angles C4'-P-C4' energy: -170.357 flat angles P-C4'-P energy: -108.595 tors. eta vs tors. theta energy: -204.942 Dist. restrs. and SS energy: 18.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2081.856958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.856958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.665751 (E_RNA) where: Base-Base interactions energy: -1425.341 where: short stacking energy: -540.885 Base-Backbone interact. energy: 3.821 local terms energy: -676.144929 where: bonds (distance) C4'-P energy: -134.908 bonds (distance) P-C4' energy: -149.009 flat angles C4'-P-C4' energy: -163.673 flat angles P-C4'-P energy: -79.827 tors. eta vs tors. theta energy: -148.728 Dist. restrs. and SS energy: 15.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1939.722585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.722585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.950847 (E_RNA) where: Base-Base interactions energy: -1363.391 where: short stacking energy: -535.186 Base-Backbone interact. energy: -3.493 local terms energy: -598.067045 where: bonds (distance) C4'-P energy: -106.990 bonds (distance) P-C4' energy: -124.060 flat angles C4'-P-C4' energy: -147.099 flat angles P-C4'-P energy: -73.704 tors. eta vs tors. theta energy: -146.214 Dist. restrs. and SS energy: 25.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -3232.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3234.231379 (E_RNA) where: Base-Base interactions energy: -2255.131 where: short stacking energy: -918.893 Base-Backbone interact. energy: -2.278 local terms energy: -976.821935 where: bonds (distance) C4'-P energy: -184.145 bonds (distance) P-C4' energy: -166.930 flat angles C4'-P-C4' energy: -206.780 flat angles P-C4'-P energy: -133.756 tors. eta vs tors. theta energy: -285.211 Dist. restrs. and SS energy: 1.760 (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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -3013.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.675858 (E_RNA) where: Base-Base interactions energy: -2076.033 where: short stacking energy: -865.648 Base-Backbone interact. energy: -3.140 local terms energy: -939.502905 where: bonds (distance) C4'-P energy: -163.890 bonds (distance) P-C4' energy: -163.107 flat angles C4'-P-C4' energy: -204.572 flat angles P-C4'-P energy: -142.471 tors. eta vs tors. theta energy: -265.464 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2932.348540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.348540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.157540 (E_RNA) where: Base-Base interactions energy: -2022.200 where: short stacking energy: -831.434 Base-Backbone interact. energy: 4.759 local terms energy: -922.717071 where: bonds (distance) C4'-P energy: -172.706 bonds (distance) P-C4' energy: -168.833 flat angles C4'-P-C4' energy: -200.537 flat angles P-C4'-P energy: -129.914 tors. eta vs tors. theta energy: -250.727 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2803.246623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.246623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.515265 (E_RNA) where: Base-Base interactions energy: -1909.394 where: short stacking energy: -799.964 Base-Backbone interact. energy: -2.177 local terms energy: -899.944657 where: bonds (distance) C4'-P energy: -173.376 bonds (distance) P-C4' energy: -180.000 flat angles C4'-P-C4' energy: -192.068 flat angles P-C4'-P energy: -108.488 tors. eta vs tors. theta energy: -246.012 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2680.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.339925 (E_RNA) where: Base-Base interactions energy: -1816.952 where: short stacking energy: -734.289 Base-Backbone interact. energy: -3.835 local terms energy: -867.552559 where: bonds (distance) C4'-P energy: -151.264 bonds (distance) P-C4' energy: -161.528 flat angles C4'-P-C4' energy: -194.014 flat angles P-C4'-P energy: -130.939 tors. eta vs tors. theta energy: -229.807 Dist. restrs. and SS energy: 7.823 (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: 112 Temperature: 1.150000 Total energy: -2567.237952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.237952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.543746 (E_RNA) where: Base-Base interactions energy: -1782.624 where: short stacking energy: -703.938 Base-Backbone interact. energy: 0.745 local terms energy: -806.665461 where: bonds (distance) C4'-P energy: -158.167 bonds (distance) P-C4' energy: -167.386 flat angles C4'-P-C4' energy: -163.560 flat angles P-C4'-P energy: -104.067 tors. eta vs tors. theta energy: -213.486 Dist. restrs. and SS energy: 21.306 (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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2453.382854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.382854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.350345 (E_RNA) where: Base-Base interactions energy: -1680.167 where: short stacking energy: -694.607 Base-Backbone interact. energy: 1.664 local terms energy: -778.847854 where: bonds (distance) C4'-P energy: -125.087 bonds (distance) P-C4' energy: -145.031 flat angles C4'-P-C4' energy: -177.052 flat angles P-C4'-P energy: -113.551 tors. eta vs tors. theta energy: -218.127 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2229.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.060255 (E_RNA) where: Base-Base interactions energy: -1514.022 where: short stacking energy: -638.498 Base-Backbone interact. energy: -2.805 local terms energy: -736.233438 where: bonds (distance) C4'-P energy: -147.662 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -150.356 flat angles P-C4'-P energy: -112.035 tors. eta vs tors. theta energy: -172.986 Dist. restrs. and SS energy: 23.379 (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: 112 Temperature: 1.300000 Total energy: -2030.942354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.942354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.849648 (E_RNA) where: Base-Base interactions energy: -1380.017 where: short stacking energy: -562.199 Base-Backbone interact. energy: -3.241 local terms energy: -671.592259 where: bonds (distance) C4'-P energy: -136.210 bonds (distance) P-C4' energy: -133.005 flat angles C4'-P-C4' energy: -165.457 flat angles P-C4'-P energy: -94.603 tors. eta vs tors. theta energy: -142.318 Dist. restrs. and SS energy: 23.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1897.067438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.067438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.853080 (E_RNA) where: Base-Base interactions energy: -1274.099 where: short stacking energy: -534.680 Base-Backbone interact. energy: 2.971 local terms energy: -654.725016 where: bonds (distance) C4'-P energy: -143.977 bonds (distance) P-C4' energy: -138.365 flat angles C4'-P-C4' energy: -145.926 flat angles P-C4'-P energy: -83.732 tors. eta vs tors. theta energy: -142.726 Dist. restrs. and SS energy: 28.786 (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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -3191.947858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.947858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3195.489729 (E_RNA) where: Base-Base interactions energy: -2223.589 where: short stacking energy: -916.744 Base-Backbone interact. energy: -1.271 local terms energy: -970.629643 where: bonds (distance) C4'-P energy: -180.941 bonds (distance) P-C4' energy: -164.817 flat angles C4'-P-C4' energy: -206.040 flat angles P-C4'-P energy: -133.509 tors. eta vs tors. theta energy: -285.323 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -3046.534063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.534063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.488548 (E_RNA) where: Base-Base interactions energy: -2078.711 where: short stacking energy: -862.944 Base-Backbone interact. energy: -0.701 local terms energy: -974.076675 where: bonds (distance) C4'-P energy: -180.481 bonds (distance) P-C4' energy: -182.032 flat angles C4'-P-C4' energy: -199.344 flat angles P-C4'-P energy: -132.715 tors. eta vs tors. theta energy: -279.504 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2963.238629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.238629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.545750 (E_RNA) where: Base-Base interactions energy: -2055.833 where: short stacking energy: -852.132 Base-Backbone interact. energy: -1.537 local terms energy: -914.176199 where: bonds (distance) C4'-P energy: -165.398 bonds (distance) P-C4' energy: -178.141 flat angles C4'-P-C4' energy: -185.084 flat angles P-C4'-P energy: -125.367 tors. eta vs tors. theta energy: -260.187 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2826.395976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.395976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.828376 (E_RNA) where: Base-Base interactions energy: -1942.489 where: short stacking energy: -811.415 Base-Backbone interact. energy: -3.233 local terms energy: -891.105591 where: bonds (distance) C4'-P energy: -156.969 bonds (distance) P-C4' energy: -172.574 flat angles C4'-P-C4' energy: -197.700 flat angles P-C4'-P energy: -120.050 tors. eta vs tors. theta energy: -243.813 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2659.411130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.411130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.710474 (E_RNA) where: Base-Base interactions energy: -1797.296 where: short stacking energy: -773.720 Base-Backbone interact. energy: -3.735 local terms energy: -867.678862 where: bonds (distance) C4'-P energy: -158.505 bonds (distance) P-C4' energy: -163.341 flat angles C4'-P-C4' energy: -182.429 flat angles P-C4'-P energy: -111.525 tors. eta vs tors. theta energy: -251.879 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2574.641216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.641216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.945463 (E_RNA) where: Base-Base interactions energy: -1748.963 where: short stacking energy: -678.082 Base-Backbone interact. energy: 3.580 local terms energy: -844.562160 where: bonds (distance) C4'-P energy: -168.361 bonds (distance) P-C4' energy: -160.635 flat angles C4'-P-C4' energy: -181.621 flat angles P-C4'-P energy: -114.605 tors. eta vs tors. theta energy: -219.340 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2439.668231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.668231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.053763 (E_RNA) where: Base-Base interactions energy: -1673.029 where: short stacking energy: -694.627 Base-Backbone interact. energy: 4.107 local terms energy: -781.131003 where: bonds (distance) C4'-P energy: -142.117 bonds (distance) P-C4' energy: -150.488 flat angles C4'-P-C4' energy: -173.608 flat angles P-C4'-P energy: -101.844 tors. eta vs tors. theta energy: -213.074 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2357.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.092628 (E_RNA) where: Base-Base interactions energy: -1603.836 where: short stacking energy: -655.114 Base-Backbone interact. energy: -0.315 local terms energy: -763.941766 where: bonds (distance) C4'-P energy: -136.338 bonds (distance) P-C4' energy: -155.627 flat angles C4'-P-C4' energy: -156.184 flat angles P-C4'-P energy: -117.005 tors. eta vs tors. theta energy: -198.788 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2042.892938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.892938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.588928 (E_RNA) where: Base-Base interactions energy: -1376.822 where: short stacking energy: -547.951 Base-Backbone interact. energy: -2.522 local terms energy: -682.245139 where: bonds (distance) C4'-P energy: -140.445 bonds (distance) P-C4' energy: -149.724 flat angles C4'-P-C4' energy: -154.890 flat angles P-C4'-P energy: -97.637 tors. eta vs tors. theta energy: -139.549 Dist. restrs. and SS energy: 18.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1929.628121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.628121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.962791 (E_RNA) where: Base-Base interactions energy: -1308.821 where: short stacking energy: -506.339 Base-Backbone interact. energy: -0.005 local terms energy: -656.137036 where: bonds (distance) C4'-P energy: -144.151 bonds (distance) P-C4' energy: -146.759 flat angles C4'-P-C4' energy: -138.014 flat angles P-C4'-P energy: -84.559 tors. eta vs tors. theta energy: -142.654 Dist. restrs. and SS energy: 35.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -3248.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.388357 (E_RNA) where: Base-Base interactions energy: -2211.983 where: short stacking energy: -917.106 Base-Backbone interact. energy: -0.136 local terms energy: -1039.269706 where: bonds (distance) C4'-P energy: -195.640 bonds (distance) P-C4' energy: -190.523 flat angles C4'-P-C4' energy: -202.647 flat angles P-C4'-P energy: -148.308 tors. eta vs tors. theta energy: -302.152 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2987.223893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.223893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.219667 (E_RNA) where: Base-Base interactions energy: -2039.876 where: short stacking energy: -811.589 Base-Backbone interact. energy: -0.379 local terms energy: -950.964523 where: bonds (distance) C4'-P energy: -191.981 bonds (distance) P-C4' energy: -164.233 flat angles C4'-P-C4' energy: -202.694 flat angles P-C4'-P energy: -122.764 tors. eta vs tors. theta energy: -269.292 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2939.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.725188 (E_RNA) where: Base-Base interactions energy: -2018.134 where: short stacking energy: -832.510 Base-Backbone interact. energy: -3.749 local terms energy: -923.842195 where: bonds (distance) C4'-P energy: -173.628 bonds (distance) P-C4' energy: -165.988 flat angles C4'-P-C4' energy: -194.691 flat angles P-C4'-P energy: -126.000 tors. eta vs tors. theta energy: -263.535 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2788.991607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.991607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.059929 (E_RNA) where: Base-Base interactions energy: -1907.210 where: short stacking energy: -790.940 Base-Backbone interact. energy: -0.864 local terms energy: -889.985744 where: bonds (distance) C4'-P energy: -165.796 bonds (distance) P-C4' energy: -152.085 flat angles C4'-P-C4' energy: -203.656 flat angles P-C4'-P energy: -111.527 tors. eta vs tors. theta energy: -256.921 Dist. restrs. and SS energy: 9.068 (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: 114 Temperature: 1.100000 Total energy: -2718.380269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.380269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.210047 (E_RNA) where: Base-Base interactions energy: -1851.087 where: short stacking energy: -791.478 Base-Backbone interact. energy: -2.499 local terms energy: -875.623647 where: bonds (distance) C4'-P energy: -166.844 bonds (distance) P-C4' energy: -164.660 flat angles C4'-P-C4' energy: -171.769 flat angles P-C4'-P energy: -124.722 tors. eta vs tors. theta energy: -247.629 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2543.511348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.240253 (E_RNA) where: Base-Base interactions energy: -1740.430 where: short stacking energy: -666.780 Base-Backbone interact. energy: 3.697 local terms energy: -825.507077 where: bonds (distance) C4'-P energy: -153.747 bonds (distance) P-C4' energy: -155.838 flat angles C4'-P-C4' energy: -179.551 flat angles P-C4'-P energy: -120.161 tors. eta vs tors. theta energy: -216.209 Dist. restrs. and SS energy: 18.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2469.329673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.329673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.476458 (E_RNA) where: Base-Base interactions energy: -1675.943 where: short stacking energy: -706.887 Base-Backbone interact. energy: -0.081 local terms energy: -798.452454 where: bonds (distance) C4'-P energy: -160.012 bonds (distance) P-C4' energy: -151.735 flat angles C4'-P-C4' energy: -157.875 flat angles P-C4'-P energy: -93.240 tors. eta vs tors. theta energy: -235.590 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2284.179184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.179184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.302110 (E_RNA) where: Base-Base interactions energy: -1561.744 where: short stacking energy: -638.288 Base-Backbone interact. energy: -3.798 local terms energy: -728.759770 where: bonds (distance) C4'-P energy: -146.453 bonds (distance) P-C4' energy: -157.933 flat angles C4'-P-C4' energy: -163.367 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -183.243 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2026.736198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.736198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.148843 (E_RNA) where: Base-Base interactions energy: -1370.520 where: short stacking energy: -539.392 Base-Backbone interact. energy: 0.385 local terms energy: -679.013095 where: bonds (distance) C4'-P energy: -148.827 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -144.931 flat angles P-C4'-P energy: -94.870 tors. eta vs tors. theta energy: -146.935 Dist. restrs. and SS energy: 22.413 (S_DIST_RNA) chem. 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: -1949.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.325100 (E_RNA) where: Base-Base interactions energy: -1341.571 where: short stacking energy: -556.292 Base-Backbone interact. energy: 2.801 local terms energy: -642.555176 where: bonds (distance) C4'-P energy: -131.779 bonds (distance) P-C4' energy: -149.482 flat angles C4'-P-C4' energy: -132.714 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -141.419 Dist. restrs. and SS energy: 31.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -3227.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.918836 (E_RNA) where: Base-Base interactions energy: -2200.484 where: short stacking energy: -942.383 Base-Backbone interact. energy: 1.301 local terms energy: -1032.734941 where: bonds (distance) C4'-P energy: -184.560 bonds (distance) P-C4' energy: -188.685 flat angles C4'-P-C4' energy: -216.690 flat angles P-C4'-P energy: -145.754 tors. eta vs tors. theta energy: -297.046 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -3049.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.489737 (E_RNA) where: Base-Base interactions energy: -2093.232 where: short stacking energy: -864.968 Base-Backbone interact. energy: -3.032 local terms energy: -958.225862 where: bonds (distance) C4'-P energy: -183.990 bonds (distance) P-C4' energy: -171.893 flat angles C4'-P-C4' energy: -199.495 flat angles P-C4'-P energy: -130.757 tors. eta vs tors. theta energy: -272.092 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2950.729731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.729731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.651649 (E_RNA) where: Base-Base interactions energy: -2039.291 where: short stacking energy: -843.344 Base-Backbone interact. energy: 1.021 local terms energy: -915.381900 where: bonds (distance) C4'-P energy: -167.719 bonds (distance) P-C4' energy: -175.453 flat angles C4'-P-C4' energy: -180.952 flat angles P-C4'-P energy: -131.963 tors. eta vs tors. theta energy: -259.295 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: 115 Temperature: 1.050000 Total energy: -2807.479304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.479304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.957446 (E_RNA) where: Base-Base interactions energy: -1888.906 where: short stacking energy: -803.868 Base-Backbone interact. energy: -5.050 local terms energy: -923.001753 where: bonds (distance) C4'-P energy: -173.717 bonds (distance) P-C4' energy: -172.981 flat angles C4'-P-C4' energy: -205.807 flat angles P-C4'-P energy: -121.063 tors. eta vs tors. theta energy: -249.434 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2705.968361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.968361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.460799 (E_RNA) where: Base-Base interactions energy: -1853.729 where: short stacking energy: -752.620 Base-Backbone interact. energy: 1.956 local terms energy: -864.687458 where: bonds (distance) C4'-P energy: -153.245 bonds (distance) P-C4' energy: -155.721 flat angles C4'-P-C4' energy: -195.357 flat angles P-C4'-P energy: -118.283 tors. eta vs tors. theta energy: -242.082 Dist. restrs. and SS energy: 10.492 (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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2522.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.599448 (E_RNA) where: Base-Base interactions energy: -1687.988 where: short stacking energy: -730.379 Base-Backbone interact. energy: 3.754 local terms energy: -844.365408 where: bonds (distance) C4'-P energy: -159.853 bonds (distance) P-C4' energy: -164.932 flat angles C4'-P-C4' energy: -187.502 flat angles P-C4'-P energy: -112.399 tors. eta vs tors. theta energy: -219.679 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2470.559484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.559484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.392036 (E_RNA) where: Base-Base interactions energy: -1734.363 where: short stacking energy: -681.396 Base-Backbone interact. energy: -1.099 local terms energy: -746.929831 where: bonds (distance) C4'-P energy: -136.418 bonds (distance) P-C4' energy: -141.630 flat angles C4'-P-C4' energy: -160.538 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -205.588 Dist. restrs. and SS energy: 11.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2207.474871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.474871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.316280 (E_RNA) where: Base-Base interactions energy: -1480.923 where: short stacking energy: -605.939 Base-Backbone interact. energy: -2.240 local terms energy: -742.153924 where: bonds (distance) C4'-P energy: -138.139 bonds (distance) P-C4' energy: -164.214 flat angles C4'-P-C4' energy: -175.728 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -179.436 Dist. restrs. and SS energy: 17.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1999.187772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.187772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.626227 (E_RNA) where: Base-Base interactions energy: -1383.811 where: short stacking energy: -527.751 Base-Backbone interact. energy: 1.676 local terms energy: -636.490967 where: bonds (distance) C4'-P energy: -133.779 bonds (distance) P-C4' energy: -136.436 flat angles C4'-P-C4' energy: -139.282 flat angles P-C4'-P energy: -82.347 tors. eta vs tors. theta energy: -144.648 Dist. restrs. and SS energy: 19.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1948.252450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.252450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.320154 (E_RNA) where: Base-Base interactions energy: -1306.815 where: short stacking energy: -528.596 Base-Backbone interact. energy: -0.537 local terms energy: -654.967676 where: bonds (distance) C4'-P energy: -137.103 bonds (distance) P-C4' energy: -143.957 flat angles C4'-P-C4' energy: -158.266 flat angles P-C4'-P energy: -79.020 tors. eta vs tors. theta energy: -136.621 Dist. restrs. and SS energy: 14.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -3214.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3218.367298 (E_RNA) where: Base-Base interactions energy: -2218.361 where: short stacking energy: -921.533 Base-Backbone interact. energy: -0.084 local terms energy: -999.922274 where: bonds (distance) C4'-P energy: -190.896 bonds (distance) P-C4' energy: -172.985 flat angles C4'-P-C4' energy: -205.645 flat angles P-C4'-P energy: -134.967 tors. eta vs tors. theta energy: -295.430 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -3031.415690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.415690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.625848 (E_RNA) where: Base-Base interactions energy: -2045.430 where: short stacking energy: -846.254 Base-Backbone interact. energy: -3.988 local terms energy: -989.207553 where: bonds (distance) C4'-P energy: -200.075 bonds (distance) P-C4' energy: -177.023 flat angles C4'-P-C4' energy: -207.939 flat angles P-C4'-P energy: -139.222 tors. eta vs tors. theta energy: -264.949 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2952.277995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.277995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.117160 (E_RNA) where: Base-Base interactions energy: -2010.491 where: short stacking energy: -849.325 Base-Backbone interact. energy: 0.502 local terms energy: -946.127854 where: bonds (distance) C4'-P energy: -183.780 bonds (distance) P-C4' energy: -164.742 flat angles C4'-P-C4' energy: -190.138 flat angles P-C4'-P energy: -148.773 tors. eta vs tors. theta energy: -258.695 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2752.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.261591 (E_RNA) where: Base-Base interactions energy: -1900.452 where: short stacking energy: -779.976 Base-Backbone interact. energy: -2.794 local terms energy: -858.015402 where: bonds (distance) C4'-P energy: -152.354 bonds (distance) P-C4' energy: -160.997 flat angles C4'-P-C4' energy: -197.518 flat angles P-C4'-P energy: -112.339 tors. eta vs tors. theta energy: -234.807 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2713.285358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.285358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.550184 (E_RNA) where: Base-Base interactions energy: -1873.166 where: short stacking energy: -749.983 Base-Backbone interact. energy: -2.306 local terms energy: -845.078558 where: bonds (distance) C4'-P energy: -169.270 bonds (distance) P-C4' energy: -154.990 flat angles C4'-P-C4' energy: -174.267 flat angles P-C4'-P energy: -115.278 tors. eta vs tors. theta energy: -231.274 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2505.362419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.362419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.337880 (E_RNA) where: Base-Base interactions energy: -1687.422 where: short stacking energy: -706.188 Base-Backbone interact. energy: -3.411 local terms energy: -819.504553 where: bonds (distance) C4'-P energy: -145.735 bonds (distance) P-C4' energy: -162.710 flat angles C4'-P-C4' energy: -172.642 flat angles P-C4'-P energy: -126.958 tors. eta vs tors. theta energy: -211.459 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2501.428994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.428994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.470336 (E_RNA) where: Base-Base interactions energy: -1696.583 where: short stacking energy: -720.866 Base-Backbone interact. energy: 4.940 local terms energy: -820.827661 where: bonds (distance) C4'-P energy: -157.807 bonds (distance) P-C4' energy: -163.419 flat angles C4'-P-C4' energy: -187.070 flat angles P-C4'-P energy: -88.404 tors. eta vs tors. theta energy: -224.127 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2252.048206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.048206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.052759 (E_RNA) where: Base-Base interactions energy: -1533.128 where: short stacking energy: -621.008 Base-Backbone interact. energy: 2.506 local terms energy: -740.430628 where: bonds (distance) C4'-P energy: -143.495 bonds (distance) P-C4' energy: -154.146 flat angles C4'-P-C4' energy: -166.659 flat angles P-C4'-P energy: -93.559 tors. eta vs tors. theta energy: -182.572 Dist. restrs. and SS energy: 19.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2013.971012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.971012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.975524 (E_RNA) where: Base-Base interactions energy: -1346.019 where: short stacking energy: -527.604 Base-Backbone interact. energy: 1.678 local terms energy: -695.634195 where: bonds (distance) C4'-P energy: -155.102 bonds (distance) P-C4' energy: -153.572 flat angles C4'-P-C4' energy: -147.138 flat angles P-C4'-P energy: -102.373 tors. eta vs tors. theta energy: -137.449 Dist. restrs. and SS energy: 26.005 (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: 116 Temperature: 1.350000 Total energy: -1913.297482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.995853 (E_RNA) where: Base-Base interactions energy: -1314.476 where: short stacking energy: -520.997 Base-Backbone interact. energy: 1.909 local terms energy: -633.428017 where: bonds (distance) C4'-P energy: -153.818 bonds (distance) P-C4' energy: -135.287 flat angles C4'-P-C4' energy: -141.123 flat angles P-C4'-P energy: -75.227 tors. eta vs tors. theta energy: -127.974 Dist. restrs. and SS energy: 32.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -3233.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.871212 (E_RNA) where: Base-Base interactions energy: -2216.359 where: short stacking energy: -920.413 Base-Backbone interact. energy: 1.994 local terms energy: -1022.506333 where: bonds (distance) C4'-P energy: -186.112 bonds (distance) P-C4' energy: -185.810 flat angles C4'-P-C4' energy: -206.906 flat angles P-C4'-P energy: -146.000 tors. eta vs tors. theta energy: -297.679 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: 117 Temperature: 0.950000 Total energy: -3013.025840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.173243 (E_RNA) where: Base-Base interactions energy: -2071.506 where: short stacking energy: -856.180 Base-Backbone interact. energy: -3.370 local terms energy: -943.297437 where: bonds (distance) C4'-P energy: -171.448 bonds (distance) P-C4' energy: -175.628 flat angles C4'-P-C4' energy: -204.716 flat angles P-C4'-P energy: -119.904 tors. eta vs tors. theta energy: -271.602 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2963.844746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.844746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.229885 (E_RNA) where: Base-Base interactions energy: -2049.799 where: short stacking energy: -851.359 Base-Backbone interact. energy: 2.329 local terms energy: -921.759867 where: bonds (distance) C4'-P energy: -166.997 bonds (distance) P-C4' energy: -155.448 flat angles C4'-P-C4' energy: -201.856 flat angles P-C4'-P energy: -132.785 tors. eta vs tors. theta energy: -264.674 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2794.908045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.908045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.825124 (E_RNA) where: Base-Base interactions energy: -1912.990 where: short stacking energy: -755.706 Base-Backbone interact. energy: -2.984 local terms energy: -890.851085 where: bonds (distance) C4'-P energy: -160.722 bonds (distance) P-C4' energy: -173.528 flat angles C4'-P-C4' energy: -192.014 flat angles P-C4'-P energy: -113.503 tors. eta vs tors. theta energy: -251.084 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2686.276780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.276780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.794250 (E_RNA) where: Base-Base interactions energy: -1827.668 where: short stacking energy: -727.580 Base-Backbone interact. energy: 0.092 local terms energy: -863.218816 where: bonds (distance) C4'-P energy: -154.395 bonds (distance) P-C4' energy: -176.737 flat angles C4'-P-C4' energy: -181.229 flat angles P-C4'-P energy: -99.907 tors. eta vs tors. theta energy: -250.950 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2466.260574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.260574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.943440 (E_RNA) where: Base-Base interactions energy: -1654.263 where: short stacking energy: -675.602 Base-Backbone interact. energy: -2.952 local terms energy: -819.728949 where: bonds (distance) C4'-P energy: -150.369 bonds (distance) P-C4' energy: -164.653 flat angles C4'-P-C4' energy: -170.758 flat angles P-C4'-P energy: -120.664 tors. eta vs tors. theta energy: -213.285 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2437.813924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.813924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.129491 (E_RNA) where: Base-Base interactions energy: -1669.265 where: short stacking energy: -682.295 Base-Backbone interact. energy: 2.233 local terms energy: -784.097598 where: bonds (distance) C4'-P energy: -147.842 bonds (distance) P-C4' energy: -158.996 flat angles C4'-P-C4' energy: -181.519 flat angles P-C4'-P energy: -99.644 tors. eta vs tors. theta energy: -196.097 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2209.944749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.944749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.918442 (E_RNA) where: Base-Base interactions energy: -1537.149 where: short stacking energy: -615.348 Base-Backbone interact. energy: -3.987 local terms energy: -682.782828 where: bonds (distance) C4'-P energy: -139.286 bonds (distance) P-C4' energy: -123.888 flat angles C4'-P-C4' energy: -157.121 flat angles P-C4'-P energy: -86.340 tors. eta vs tors. theta energy: -176.147 Dist. restrs. and SS energy: 13.974 (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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2119.513052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.513052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.993498 (E_RNA) where: Base-Base interactions energy: -1429.470 where: short stacking energy: -551.825 Base-Backbone interact. energy: -0.459 local terms energy: -710.064087 where: bonds (distance) C4'-P energy: -152.529 bonds (distance) P-C4' energy: -140.503 flat angles C4'-P-C4' energy: -149.870 flat angles P-C4'-P energy: -109.060 tors. eta vs tors. theta energy: -158.102 Dist. restrs. and SS energy: 20.480 (S_DIST_RNA) chem. 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: -2004.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.357831 (E_RNA) where: Base-Base interactions energy: -1361.921 where: short stacking energy: -535.697 Base-Backbone interact. energy: 2.260 local terms energy: -656.696927 where: bonds (distance) C4'-P energy: -141.326 bonds (distance) P-C4' energy: -145.557 flat angles C4'-P-C4' energy: -138.455 flat angles P-C4'-P energy: -88.821 tors. eta vs tors. theta energy: -142.539 Dist. restrs. and SS energy: 11.724 (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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -3213.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3213.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3216.080516 (E_RNA) where: Base-Base interactions energy: -2216.040 where: short stacking energy: -932.270 Base-Backbone interact. energy: -3.860 local terms energy: -996.181156 where: bonds (distance) C4'-P energy: -164.972 bonds (distance) P-C4' energy: -179.958 flat angles C4'-P-C4' energy: -216.751 flat angles P-C4'-P energy: -141.700 tors. eta vs tors. theta energy: -292.801 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2994.578276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.578276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.482516 (E_RNA) where: Base-Base interactions energy: -2026.460 where: short stacking energy: -852.200 Base-Backbone interact. energy: -4.635 local terms energy: -972.387696 where: bonds (distance) C4'-P energy: -156.131 bonds (distance) P-C4' energy: -198.874 flat angles C4'-P-C4' energy: -207.983 flat angles P-C4'-P energy: -139.922 tors. eta vs tors. theta energy: -269.478 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2961.170396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.170396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.826972 (E_RNA) where: Base-Base interactions energy: -2036.361 where: short stacking energy: -862.711 Base-Backbone interact. energy: -3.658 local terms energy: -925.807535 where: bonds (distance) C4'-P energy: -150.619 bonds (distance) P-C4' energy: -181.553 flat angles C4'-P-C4' energy: -191.576 flat angles P-C4'-P energy: -128.652 tors. eta vs tors. theta energy: -273.407 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2787.200232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.200232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.111122 (E_RNA) where: Base-Base interactions energy: -1911.587 where: short stacking energy: -790.815 Base-Backbone interact. energy: 0.876 local terms energy: -884.400124 where: bonds (distance) C4'-P energy: -160.569 bonds (distance) P-C4' energy: -171.492 flat angles C4'-P-C4' energy: -188.682 flat angles P-C4'-P energy: -119.363 tors. eta vs tors. theta energy: -244.295 Dist. restrs. and SS energy: 7.911 (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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2672.056793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.056793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.025949 (E_RNA) where: Base-Base interactions energy: -1823.065 where: short stacking energy: -769.683 Base-Backbone interact. energy: -3.361 local terms energy: -855.599874 where: bonds (distance) C4'-P energy: -157.936 bonds (distance) P-C4' energy: -166.423 flat angles C4'-P-C4' energy: -187.497 flat angles P-C4'-P energy: -116.883 tors. eta vs tors. theta energy: -226.860 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2554.220234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.220234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.662557 (E_RNA) where: Base-Base interactions energy: -1736.478 where: short stacking energy: -737.536 Base-Backbone interact. energy: 5.214 local terms energy: -831.398489 where: bonds (distance) C4'-P energy: -125.593 bonds (distance) P-C4' energy: -166.566 flat angles C4'-P-C4' energy: -184.411 flat angles P-C4'-P energy: -132.812 tors. eta vs tors. theta energy: -222.016 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2409.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.784875 (E_RNA) where: Base-Base interactions energy: -1653.815 where: short stacking energy: -653.121 Base-Backbone interact. energy: 2.224 local terms energy: -772.193384 where: bonds (distance) C4'-P energy: -147.401 bonds (distance) P-C4' energy: -155.222 flat angles C4'-P-C4' energy: -174.461 flat angles P-C4'-P energy: -99.007 tors. eta vs tors. theta energy: -196.103 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2296.126839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.126839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.738562 (E_RNA) where: Base-Base interactions energy: -1592.429 where: short stacking energy: -668.393 Base-Backbone interact. energy: 0.516 local terms energy: -718.825139 where: bonds (distance) C4'-P energy: -145.964 bonds (distance) P-C4' energy: -133.300 flat angles C4'-P-C4' energy: -145.543 flat angles P-C4'-P energy: -97.411 tors. eta vs tors. theta energy: -196.607 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2092.277144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.140216 (E_RNA) where: Base-Base interactions energy: -1415.810 where: short stacking energy: -572.976 Base-Backbone interact. energy: -4.453 local terms energy: -693.877888 where: bonds (distance) C4'-P energy: -119.806 bonds (distance) P-C4' energy: -148.963 flat angles C4'-P-C4' energy: -158.224 flat angles P-C4'-P energy: -97.735 tors. eta vs tors. theta energy: -169.150 Dist. restrs. and SS energy: 21.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -2031.462096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.462096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.164407 (E_RNA) where: Base-Base interactions energy: -1378.083 where: short stacking energy: -545.923 Base-Backbone interact. energy: 1.268 local terms energy: -665.349209 where: bonds (distance) C4'-P energy: -128.811 bonds (distance) P-C4' energy: -155.476 flat angles C4'-P-C4' energy: -147.491 flat angles P-C4'-P energy: -83.935 tors. eta vs tors. theta energy: -149.636 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -3207.689412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.689412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.450239 (E_RNA) where: Base-Base interactions energy: -2220.113 where: short stacking energy: -902.571 Base-Backbone interact. energy: -0.842 local terms energy: -988.494663 where: bonds (distance) C4'-P energy: -174.464 bonds (distance) P-C4' energy: -186.302 flat angles C4'-P-C4' energy: -215.829 flat angles P-C4'-P energy: -121.372 tors. eta vs tors. theta energy: -290.527 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2981.862237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.862237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.689816 (E_RNA) where: Base-Base interactions energy: -2009.225 where: short stacking energy: -846.624 Base-Backbone interact. energy: 0.022 local terms energy: -979.486413 where: bonds (distance) C4'-P energy: -169.961 bonds (distance) P-C4' energy: -177.992 flat angles C4'-P-C4' energy: -203.833 flat angles P-C4'-P energy: -148.107 tors. eta vs tors. theta energy: -279.593 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2950.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.417703 (E_RNA) where: Base-Base interactions energy: -2021.545 where: short stacking energy: -821.065 Base-Backbone interact. energy: -3.526 local terms energy: -929.346060 where: bonds (distance) C4'-P energy: -168.215 bonds (distance) P-C4' energy: -172.960 flat angles C4'-P-C4' energy: -198.753 flat angles P-C4'-P energy: -124.177 tors. eta vs tors. theta energy: -265.241 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2880.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.270115 (E_RNA) where: Base-Base interactions energy: -1948.156 where: short stacking energy: -821.368 Base-Backbone interact. energy: -4.925 local terms energy: -937.188388 where: bonds (distance) C4'-P energy: -166.227 bonds (distance) P-C4' energy: -176.197 flat angles C4'-P-C4' energy: -204.742 flat angles P-C4'-P energy: -131.658 tors. eta vs tors. theta energy: -258.364 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2665.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.081798 (E_RNA) where: Base-Base interactions energy: -1802.039 where: short stacking energy: -750.248 Base-Backbone interact. energy: -1.811 local terms energy: -868.231733 where: bonds (distance) C4'-P energy: -161.963 bonds (distance) P-C4' energy: -178.213 flat angles C4'-P-C4' energy: -173.302 flat angles P-C4'-P energy: -125.569 tors. eta vs tors. theta energy: -229.185 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2583.250404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.250404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.732625 (E_RNA) where: Base-Base interactions energy: -1758.113 where: short stacking energy: -740.974 Base-Backbone interact. energy: -0.737 local terms energy: -830.883365 where: bonds (distance) C4'-P energy: -148.976 bonds (distance) P-C4' energy: -149.498 flat angles C4'-P-C4' energy: -189.755 flat angles P-C4'-P energy: -106.474 tors. eta vs tors. theta energy: -236.181 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2421.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.102462 (E_RNA) where: Base-Base interactions energy: -1668.727 where: short stacking energy: -668.783 Base-Backbone interact. energy: -0.902 local terms energy: -768.473521 where: bonds (distance) C4'-P energy: -131.628 bonds (distance) P-C4' energy: -137.474 flat angles C4'-P-C4' energy: -179.329 flat angles P-C4'-P energy: -107.833 tors. eta vs tors. theta energy: -212.210 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2251.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.133927 (E_RNA) where: Base-Base interactions energy: -1536.726 where: short stacking energy: -627.700 Base-Backbone interact. energy: 1.091 local terms energy: -725.498150 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -145.484 flat angles C4'-P-C4' energy: -160.300 flat angles P-C4'-P energy: -81.543 tors. eta vs tors. theta energy: -199.592 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1971.496607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.496607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.624408 (E_RNA) where: Base-Base interactions energy: -1335.648 where: short stacking energy: -534.287 Base-Backbone interact. energy: 0.599 local terms energy: -671.575399 where: bonds (distance) C4'-P energy: -157.424 bonds (distance) P-C4' energy: -147.782 flat angles C4'-P-C4' energy: -155.021 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -138.916 Dist. restrs. and SS energy: 35.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1991.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.262606 (E_RNA) where: Base-Base interactions energy: -1367.549 where: short stacking energy: -543.805 Base-Backbone interact. energy: 10.274 local terms energy: -657.987080 where: bonds (distance) C4'-P energy: -130.270 bonds (distance) P-C4' energy: -144.904 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -143.921 Dist. restrs. and SS energy: 23.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -3215.016962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3215.016962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3218.128347 (E_RNA) where: Base-Base interactions energy: -2255.717 where: short stacking energy: -942.010 Base-Backbone interact. energy: -1.884 local terms energy: -960.527310 where: bonds (distance) C4'-P energy: -163.270 bonds (distance) P-C4' energy: -169.632 flat angles C4'-P-C4' energy: -199.156 flat angles P-C4'-P energy: -133.308 tors. eta vs tors. theta energy: -295.162 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2980.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.171170 (E_RNA) where: Base-Base interactions energy: -2069.590 where: short stacking energy: -851.211 Base-Backbone interact. energy: -1.401 local terms energy: -923.180761 where: bonds (distance) C4'-P energy: -176.531 bonds (distance) P-C4' energy: -178.708 flat angles C4'-P-C4' energy: -196.213 flat angles P-C4'-P energy: -118.226 tors. eta vs tors. theta energy: -253.502 Dist. restrs. and SS energy: 13.191 (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: 120 Temperature: 1.000000 Total energy: -2910.928741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.928741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.930187 (E_RNA) where: Base-Base interactions energy: -1999.014 where: short stacking energy: -821.152 Base-Backbone interact. energy: -4.207 local terms energy: -912.709249 where: bonds (distance) C4'-P energy: -159.667 bonds (distance) P-C4' energy: -183.262 flat angles C4'-P-C4' energy: -196.569 flat angles P-C4'-P energy: -121.417 tors. eta vs tors. theta energy: -251.794 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2833.209622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.209622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.867169 (E_RNA) where: Base-Base interactions energy: -1956.521 where: short stacking energy: -812.842 Base-Backbone interact. energy: -1.210 local terms energy: -888.135968 where: bonds (distance) C4'-P energy: -172.491 bonds (distance) P-C4' energy: -157.453 flat angles C4'-P-C4' energy: -194.547 flat angles P-C4'-P energy: -110.661 tors. eta vs tors. theta energy: -252.984 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2657.241092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.241092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.402949 (E_RNA) where: Base-Base interactions energy: -1802.460 where: short stacking energy: -728.382 Base-Backbone interact. energy: 1.381 local terms energy: -864.324007 where: bonds (distance) C4'-P energy: -145.402 bonds (distance) P-C4' energy: -155.333 flat angles C4'-P-C4' energy: -198.411 flat angles P-C4'-P energy: -136.197 tors. eta vs tors. theta energy: -228.981 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2560.924867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.924867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.056340 (E_RNA) where: Base-Base interactions energy: -1720.235 where: short stacking energy: -710.705 Base-Backbone interact. energy: 2.593 local terms energy: -847.414566 where: bonds (distance) C4'-P energy: -171.987 bonds (distance) P-C4' energy: -159.854 flat angles C4'-P-C4' energy: -176.820 flat angles P-C4'-P energy: -120.352 tors. eta vs tors. theta energy: -218.402 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2398.873089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.873089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.979541 (E_RNA) where: Base-Base interactions energy: -1614.409 where: short stacking energy: -660.557 Base-Backbone interact. energy: -1.058 local terms energy: -795.513371 where: bonds (distance) C4'-P energy: -169.613 bonds (distance) P-C4' energy: -161.191 flat angles C4'-P-C4' energy: -173.688 flat angles P-C4'-P energy: -95.888 tors. eta vs tors. theta energy: -195.133 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2239.082496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.082496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.489019 (E_RNA) where: Base-Base interactions energy: -1491.690 where: short stacking energy: -633.740 Base-Backbone interact. energy: 1.363 local terms energy: -763.161880 where: bonds (distance) C4'-P energy: -168.355 bonds (distance) P-C4' energy: -140.464 flat angles C4'-P-C4' energy: -161.243 flat angles P-C4'-P energy: -98.429 tors. eta vs tors. theta energy: -194.672 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2057.076207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.076207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.023840 (E_RNA) where: Base-Base interactions energy: -1432.367 where: short stacking energy: -562.490 Base-Backbone interact. energy: 1.693 local terms energy: -645.349102 where: bonds (distance) C4'-P energy: -122.727 bonds (distance) P-C4' energy: -138.186 flat angles C4'-P-C4' energy: -147.588 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -175.063 Dist. restrs. and SS energy: 18.948 (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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1995.329824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.329824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.941519 (E_RNA) where: Base-Base interactions energy: -1340.874 where: short stacking energy: -540.057 Base-Backbone interact. energy: -2.351 local terms energy: -678.716775 where: bonds (distance) C4'-P energy: -145.145 bonds (distance) P-C4' energy: -136.355 flat angles C4'-P-C4' energy: -165.619 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -150.347 Dist. restrs. and SS energy: 26.612 (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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -3202.605483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.605483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.019390 (E_RNA) where: Base-Base interactions energy: -2210.621 where: short stacking energy: -924.093 Base-Backbone interact. energy: 3.823 local terms energy: -1000.220915 where: bonds (distance) C4'-P energy: -179.358 bonds (distance) P-C4' energy: -185.856 flat angles C4'-P-C4' energy: -208.682 flat angles P-C4'-P energy: -136.122 tors. eta vs tors. theta energy: -290.203 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -3027.873386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.873386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.007059 (E_RNA) where: Base-Base interactions energy: -2076.115 where: short stacking energy: -845.262 Base-Backbone interact. energy: -0.268 local terms energy: -959.623655 where: bonds (distance) C4'-P energy: -178.968 bonds (distance) P-C4' energy: -180.118 flat angles C4'-P-C4' energy: -204.267 flat angles P-C4'-P energy: -130.787 tors. eta vs tors. theta energy: -265.485 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2951.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.683821 (E_RNA) where: Base-Base interactions energy: -1995.896 where: short stacking energy: -813.129 Base-Backbone interact. energy: -6.456 local terms energy: -953.331717 where: bonds (distance) C4'-P energy: -160.546 bonds (distance) P-C4' energy: -177.850 flat angles C4'-P-C4' energy: -210.292 flat angles P-C4'-P energy: -141.895 tors. eta vs tors. theta energy: -262.748 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2789.720604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.720604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.199374 (E_RNA) where: Base-Base interactions energy: -1866.173 where: short stacking energy: -779.051 Base-Backbone interact. energy: -3.601 local terms energy: -926.424734 where: bonds (distance) C4'-P energy: -178.013 bonds (distance) P-C4' energy: -167.753 flat angles C4'-P-C4' energy: -197.138 flat angles P-C4'-P energy: -127.329 tors. eta vs tors. theta energy: -256.193 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2694.958782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.958782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.169627 (E_RNA) where: Base-Base interactions energy: -1838.203 where: short stacking energy: -743.597 Base-Backbone interact. energy: -2.532 local terms energy: -862.434569 where: bonds (distance) C4'-P energy: -167.045 bonds (distance) P-C4' energy: -149.989 flat angles C4'-P-C4' energy: -180.772 flat angles P-C4'-P energy: -129.910 tors. eta vs tors. theta energy: -234.717 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2558.951818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.951818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.978720 (E_RNA) where: Base-Base interactions energy: -1736.905 where: short stacking energy: -722.210 Base-Backbone interact. energy: -2.742 local terms energy: -824.331607 where: bonds (distance) C4'-P energy: -146.115 bonds (distance) P-C4' energy: -163.841 flat angles C4'-P-C4' energy: -169.596 flat angles P-C4'-P energy: -129.350 tors. eta vs tors. theta energy: -215.429 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2497.069389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.069389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.906788 (E_RNA) where: Base-Base interactions energy: -1718.208 where: short stacking energy: -723.752 Base-Backbone interact. energy: -3.919 local terms energy: -789.779661 where: bonds (distance) C4'-P energy: -135.782 bonds (distance) P-C4' energy: -163.265 flat angles C4'-P-C4' energy: -169.611 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -216.697 Dist. restrs. and SS energy: 14.837 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2169.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.450091 (E_RNA) where: Base-Base interactions energy: -1465.442 where: short stacking energy: -607.719 Base-Backbone interact. energy: 2.028 local terms energy: -719.035498 where: bonds (distance) C4'-P energy: -167.547 bonds (distance) P-C4' energy: -142.215 flat angles C4'-P-C4' energy: -162.401 flat angles P-C4'-P energy: -91.192 tors. eta vs tors. theta energy: -155.680 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2039.799266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.799266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.972326 (E_RNA) where: Base-Base interactions energy: -1400.871 where: short stacking energy: -539.576 Base-Backbone interact. energy: 1.445 local terms energy: -654.545614 where: bonds (distance) C4'-P energy: -126.709 bonds (distance) P-C4' energy: -139.733 flat angles C4'-P-C4' energy: -171.454 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -140.423 Dist. restrs. and SS energy: 14.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1883.900481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.900481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.340376 (E_RNA) where: Base-Base interactions energy: -1299.465 where: short stacking energy: -520.301 Base-Backbone interact. energy: -5.235 local terms energy: -615.640854 where: bonds (distance) C4'-P energy: -150.794 bonds (distance) P-C4' energy: -124.407 flat angles C4'-P-C4' energy: -140.846 flat angles P-C4'-P energy: -83.281 tors. eta vs tors. theta energy: -116.313 Dist. restrs. and SS energy: 36.440 (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: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -3249.619341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3249.619341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.991013 (E_RNA) where: Base-Base interactions energy: -2246.203 where: short stacking energy: -919.646 Base-Backbone interact. energy: -4.810 local terms energy: -1000.978462 where: bonds (distance) C4'-P energy: -179.823 bonds (distance) P-C4' energy: -174.486 flat angles C4'-P-C4' energy: -209.024 flat angles P-C4'-P energy: -144.185 tors. eta vs tors. theta energy: -293.460 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2998.999012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.999012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.522808 (E_RNA) where: Base-Base interactions energy: -2087.037 where: short stacking energy: -877.741 Base-Backbone interact. energy: -0.255 local terms energy: -917.231339 where: bonds (distance) C4'-P energy: -166.106 bonds (distance) P-C4' energy: -160.477 flat angles C4'-P-C4' energy: -196.987 flat angles P-C4'-P energy: -110.589 tors. eta vs tors. theta energy: -283.072 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2940.257899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.257899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.888229 (E_RNA) where: Base-Base interactions energy: -2010.506 where: short stacking energy: -823.095 Base-Backbone interact. energy: -2.312 local terms energy: -932.070400 where: bonds (distance) C4'-P energy: -180.990 bonds (distance) P-C4' energy: -172.445 flat angles C4'-P-C4' energy: -195.918 flat angles P-C4'-P energy: -126.885 tors. eta vs tors. theta energy: -255.833 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2795.300572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.300572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.325424 (E_RNA) where: Base-Base interactions energy: -1909.956 where: short stacking energy: -773.921 Base-Backbone interact. energy: -4.646 local terms energy: -887.723809 where: bonds (distance) C4'-P energy: -153.757 bonds (distance) P-C4' energy: -180.736 flat angles C4'-P-C4' energy: -168.042 flat angles P-C4'-P energy: -134.630 tors. eta vs tors. theta energy: -250.558 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2679.165638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.165638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.130939 (E_RNA) where: Base-Base interactions energy: -1815.603 where: short stacking energy: -753.504 Base-Backbone interact. energy: -2.247 local terms energy: -870.280911 where: bonds (distance) C4'-P energy: -175.649 bonds (distance) P-C4' energy: -164.146 flat angles C4'-P-C4' energy: -170.988 flat angles P-C4'-P energy: -127.692 tors. eta vs tors. theta energy: -231.807 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2520.241059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.241059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.131379 (E_RNA) where: Base-Base interactions energy: -1701.430 where: short stacking energy: -708.913 Base-Backbone interact. energy: 6.264 local terms energy: -830.965038 where: bonds (distance) C4'-P energy: -142.633 bonds (distance) P-C4' energy: -158.193 flat angles C4'-P-C4' energy: -187.226 flat angles P-C4'-P energy: -127.026 tors. eta vs tors. theta energy: -215.886 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2363.737578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.737578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.436438 (E_RNA) where: Base-Base interactions energy: -1608.677 where: short stacking energy: -680.848 Base-Backbone interact. energy: -1.850 local terms energy: -767.909915 where: bonds (distance) C4'-P energy: -160.895 bonds (distance) P-C4' energy: -156.778 flat angles C4'-P-C4' energy: -142.942 flat angles P-C4'-P energy: -105.230 tors. eta vs tors. theta energy: -202.065 Dist. restrs. and SS energy: 14.699 (S_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: 122 Temperature: 1.250000 Total energy: -2226.168084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.956267 (E_RNA) where: Base-Base interactions energy: -1463.694 where: short stacking energy: -597.894 Base-Backbone interact. energy: -2.518 local terms energy: -770.744266 where: bonds (distance) C4'-P energy: -148.373 bonds (distance) P-C4' energy: -162.691 flat angles C4'-P-C4' energy: -155.500 flat angles P-C4'-P energy: -125.255 tors. eta vs tors. theta energy: -178.925 Dist. restrs. and SS energy: 10.788 (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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2024.350655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.350655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.196378 (E_RNA) where: Base-Base interactions energy: -1398.643 where: short stacking energy: -555.056 Base-Backbone interact. energy: -1.299 local terms energy: -645.253920 where: bonds (distance) C4'-P energy: -142.077 bonds (distance) P-C4' energy: -130.915 flat angles C4'-P-C4' energy: -154.201 flat angles P-C4'-P energy: -70.094 tors. eta vs tors. theta energy: -147.967 Dist. restrs. and SS energy: 20.846 (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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1960.824205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.824205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.662070 (E_RNA) where: Base-Base interactions energy: -1330.549 where: short stacking energy: -537.994 Base-Backbone interact. energy: 5.414 local terms energy: -659.526531 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -141.037 flat angles P-C4'-P energy: -86.536 tors. eta vs tors. theta energy: -158.455 Dist. restrs. and SS energy: 23.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -3207.580626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.580626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.794747 (E_RNA) where: Base-Base interactions energy: -2197.777 where: short stacking energy: -909.970 Base-Backbone interact. energy: -6.303 local terms energy: -1006.714877 where: bonds (distance) C4'-P energy: -177.380 bonds (distance) P-C4' energy: -175.347 flat angles C4'-P-C4' energy: -214.167 flat angles P-C4'-P energy: -143.874 tors. eta vs tors. theta energy: -295.947 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -3026.840255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.840255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.384835 (E_RNA) where: Base-Base interactions energy: -2104.810 where: short stacking energy: -871.846 Base-Backbone interact. energy: -2.349 local terms energy: -933.225632 where: bonds (distance) C4'-P energy: -174.381 bonds (distance) P-C4' energy: -166.427 flat angles C4'-P-C4' energy: -197.168 flat angles P-C4'-P energy: -127.930 tors. eta vs tors. theta energy: -267.319 Dist. restrs. and SS energy: 13.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2918.584760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.584760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.661952 (E_RNA) where: Base-Base interactions energy: -1999.982 where: short stacking energy: -814.093 Base-Backbone interact. energy: -2.180 local terms energy: -925.500079 where: bonds (distance) C4'-P energy: -161.450 bonds (distance) P-C4' energy: -181.448 flat angles C4'-P-C4' energy: -191.143 flat angles P-C4'-P energy: -127.286 tors. eta vs tors. theta energy: -264.173 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2782.266595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.266595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.304194 (E_RNA) where: Base-Base interactions energy: -1916.791 where: short stacking energy: -783.293 Base-Backbone interact. energy: 1.815 local terms energy: -874.327849 where: bonds (distance) C4'-P energy: -162.756 bonds (distance) P-C4' energy: -135.976 flat angles C4'-P-C4' energy: -206.657 flat angles P-C4'-P energy: -133.871 tors. eta vs tors. theta energy: -235.069 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2683.119795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.119795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.318365 (E_RNA) where: Base-Base interactions energy: -1836.093 where: short stacking energy: -747.483 Base-Backbone interact. energy: -0.691 local terms energy: -858.534189 where: bonds (distance) C4'-P energy: -149.700 bonds (distance) P-C4' energy: -154.776 flat angles C4'-P-C4' energy: -190.744 flat angles P-C4'-P energy: -133.002 tors. eta vs tors. theta energy: -230.312 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2509.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.761058 (E_RNA) where: Base-Base interactions energy: -1740.228 where: short stacking energy: -733.951 Base-Backbone interact. energy: 6.665 local terms energy: -780.198535 where: bonds (distance) C4'-P energy: -142.470 bonds (distance) P-C4' energy: -149.519 flat angles C4'-P-C4' energy: -168.566 flat angles P-C4'-P energy: -94.948 tors. eta vs tors. theta energy: -224.695 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2405.521330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.521330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.522828 (E_RNA) where: Base-Base interactions energy: -1643.960 where: short stacking energy: -686.181 Base-Backbone interact. energy: 4.979 local terms energy: -777.542094 where: bonds (distance) C4'-P energy: -144.097 bonds (distance) P-C4' energy: -150.640 flat angles C4'-P-C4' energy: -176.093 flat angles P-C4'-P energy: -107.257 tors. eta vs tors. theta energy: -199.454 Dist. restrs. and SS energy: 11.001 (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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2240.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.657261 (E_RNA) where: Base-Base interactions energy: -1488.246 where: short stacking energy: -605.212 Base-Backbone interact. energy: 0.903 local terms energy: -764.314236 where: bonds (distance) C4'-P energy: -147.522 bonds (distance) P-C4' energy: -173.882 flat angles C4'-P-C4' energy: -143.032 flat angles P-C4'-P energy: -103.811 tors. eta vs tors. theta energy: -196.068 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2040.873467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.873467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.034361 (E_RNA) where: Base-Base interactions energy: -1368.119 where: short stacking energy: -547.777 Base-Backbone interact. energy: 0.112 local terms energy: -694.026905 where: bonds (distance) C4'-P energy: -144.852 bonds (distance) P-C4' energy: -140.161 flat angles C4'-P-C4' energy: -145.802 flat angles P-C4'-P energy: -107.024 tors. eta vs tors. theta energy: -156.188 Dist. restrs. and SS energy: 21.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -2014.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.728415 (E_RNA) where: Base-Base interactions energy: -1385.229 where: short stacking energy: -542.697 Base-Backbone interact. energy: -3.092 local terms energy: -646.407074 where: bonds (distance) C4'-P energy: -139.549 bonds (distance) P-C4' energy: -164.619 flat angles C4'-P-C4' energy: -122.613 flat angles P-C4'-P energy: -72.380 tors. eta vs tors. theta energy: -147.246 Dist. restrs. and SS energy: 19.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -3230.259415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.259415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3233.938402 (E_RNA) where: Base-Base interactions energy: -2219.318 where: short stacking energy: -933.568 Base-Backbone interact. energy: -2.797 local terms energy: -1011.823503 where: bonds (distance) C4'-P energy: -167.304 bonds (distance) P-C4' energy: -199.602 flat angles C4'-P-C4' energy: -208.209 flat angles P-C4'-P energy: -143.151 tors. eta vs tors. theta energy: -293.558 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -3042.316343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.316343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.350746 (E_RNA) where: Base-Base interactions energy: -2107.637 where: short stacking energy: -835.970 Base-Backbone interact. energy: 1.617 local terms energy: -944.330323 where: bonds (distance) C4'-P energy: -174.523 bonds (distance) P-C4' energy: -170.800 flat angles C4'-P-C4' energy: -201.061 flat angles P-C4'-P energy: -138.650 tors. eta vs tors. theta energy: -259.295 Dist. restrs. and SS energy: 8.034 (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: 124 Temperature: 1.000000 Total energy: -2930.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.789603 (E_RNA) where: Base-Base interactions energy: -2029.776 where: short stacking energy: -846.535 Base-Backbone interact. energy: -1.993 local terms energy: -903.020096 where: bonds (distance) C4'-P energy: -181.636 bonds (distance) P-C4' energy: -159.672 flat angles C4'-P-C4' energy: -197.615 flat angles P-C4'-P energy: -113.258 tors. eta vs tors. theta energy: -250.839 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2796.568221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.568221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.117605 (E_RNA) where: Base-Base interactions energy: -1898.017 where: short stacking energy: -799.940 Base-Backbone interact. energy: -0.862 local terms energy: -905.238673 where: bonds (distance) C4'-P energy: -171.885 bonds (distance) P-C4' energy: -167.687 flat angles C4'-P-C4' energy: -189.437 flat angles P-C4'-P energy: -127.982 tors. eta vs tors. theta energy: -248.247 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2650.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.837088 (E_RNA) where: Base-Base interactions energy: -1801.844 where: short stacking energy: -767.389 Base-Backbone interact. energy: -3.738 local terms energy: -855.254605 where: bonds (distance) C4'-P energy: -156.448 bonds (distance) P-C4' energy: -167.362 flat angles C4'-P-C4' energy: -185.677 flat angles P-C4'-P energy: -117.631 tors. eta vs tors. theta energy: -228.137 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2590.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.297415 (E_RNA) where: Base-Base interactions energy: -1769.819 where: short stacking energy: -714.575 Base-Backbone interact. energy: -1.493 local terms energy: -822.985307 where: bonds (distance) C4'-P energy: -147.228 bonds (distance) P-C4' energy: -159.758 flat angles C4'-P-C4' energy: -175.540 flat angles P-C4'-P energy: -132.212 tors. eta vs tors. theta energy: -208.247 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2384.384962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.384962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.220275 (E_RNA) where: Base-Base interactions energy: -1654.607 where: short stacking energy: -672.270 Base-Backbone interact. energy: -3.763 local terms energy: -735.850330 where: bonds (distance) C4'-P energy: -142.138 bonds (distance) P-C4' energy: -134.438 flat angles C4'-P-C4' energy: -183.474 flat angles P-C4'-P energy: -80.443 tors. eta vs tors. theta energy: -195.357 Dist. restrs. and SS energy: 9.835 (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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2155.067645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.067645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.614263 (E_RNA) where: Base-Base interactions energy: -1453.206 where: short stacking energy: -583.445 Base-Backbone interact. energy: -5.224 local terms energy: -708.183537 where: bonds (distance) C4'-P energy: -139.609 bonds (distance) P-C4' energy: -132.602 flat angles C4'-P-C4' energy: -154.009 flat angles P-C4'-P energy: -102.794 tors. eta vs tors. theta energy: -179.169 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2122.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.018483 (E_RNA) where: Base-Base interactions energy: -1470.202 where: short stacking energy: -543.406 Base-Backbone interact. energy: 6.019 local terms energy: -673.835675 where: bonds (distance) C4'-P energy: -130.580 bonds (distance) P-C4' energy: -150.746 flat angles C4'-P-C4' energy: -153.193 flat angles P-C4'-P energy: -90.243 tors. eta vs tors. theta energy: -149.072 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1900.444527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.444527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.811883 (E_RNA) where: Base-Base interactions energy: -1276.348 where: short stacking energy: -510.915 Base-Backbone interact. energy: 4.064 local terms energy: -658.528223 where: bonds (distance) C4'-P energy: -131.127 bonds (distance) P-C4' energy: -133.447 flat angles C4'-P-C4' energy: -159.615 flat angles P-C4'-P energy: -111.216 tors. eta vs tors. theta energy: -123.123 Dist. restrs. and SS energy: 30.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -3199.440113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3199.440113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.066390 (E_RNA) where: Base-Base interactions energy: -2194.246 where: short stacking energy: -895.247 Base-Backbone interact. energy: -1.617 local terms energy: -1010.203753 where: bonds (distance) C4'-P energy: -177.810 bonds (distance) P-C4' energy: -196.494 flat angles C4'-P-C4' energy: -202.934 flat angles P-C4'-P energy: -152.221 tors. eta vs tors. theta energy: -280.744 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -3007.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.897936 (E_RNA) where: Base-Base interactions energy: -2066.305 where: short stacking energy: -826.600 Base-Backbone interact. energy: -3.603 local terms energy: -944.989994 where: bonds (distance) C4'-P energy: -176.618 bonds (distance) P-C4' energy: -164.686 flat angles C4'-P-C4' energy: -200.941 flat angles P-C4'-P energy: -140.083 tors. eta vs tors. theta energy: -262.662 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2912.587964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.587964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.976783 (E_RNA) where: Base-Base interactions energy: -1997.687 where: short stacking energy: -825.300 Base-Backbone interact. energy: 4.036 local terms energy: -923.326398 where: bonds (distance) C4'-P energy: -176.757 bonds (distance) P-C4' energy: -176.157 flat angles C4'-P-C4' energy: -204.623 flat angles P-C4'-P energy: -118.590 tors. eta vs tors. theta energy: -247.199 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2815.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.707407 (E_RNA) where: Base-Base interactions energy: -1932.226 where: short stacking energy: -768.076 Base-Backbone interact. energy: -2.658 local terms energy: -889.823457 where: bonds (distance) C4'-P energy: -152.540 bonds (distance) P-C4' energy: -162.599 flat angles C4'-P-C4' energy: -183.720 flat angles P-C4'-P energy: -140.317 tors. eta vs tors. theta energy: -250.646 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2649.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.038542 (E_RNA) where: Base-Base interactions energy: -1824.353 where: short stacking energy: -741.489 Base-Backbone interact. energy: 0.504 local terms energy: -833.189920 where: bonds (distance) C4'-P energy: -140.472 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -188.193 flat angles P-C4'-P energy: -111.475 tors. eta vs tors. theta energy: -237.537 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2583.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.910961 (E_RNA) where: Base-Base interactions energy: -1781.925 where: short stacking energy: -739.244 Base-Backbone interact. energy: -1.506 local terms energy: -803.479275 where: bonds (distance) C4'-P energy: -141.833 bonds (distance) P-C4' energy: -129.972 flat angles C4'-P-C4' energy: -190.502 flat angles P-C4'-P energy: -107.921 tors. eta vs tors. theta energy: -233.252 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2393.094701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.094701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.869107 (E_RNA) where: Base-Base interactions energy: -1655.431 where: short stacking energy: -653.270 Base-Backbone interact. energy: -2.078 local terms energy: -750.359468 where: bonds (distance) C4'-P energy: -126.133 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -176.480 flat angles P-C4'-P energy: -115.785 tors. eta vs tors. theta energy: -197.759 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2159.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.718747 (E_RNA) where: Base-Base interactions energy: -1450.027 where: short stacking energy: -592.844 Base-Backbone interact. energy: 1.727 local terms energy: -720.418103 where: bonds (distance) C4'-P energy: -168.032 bonds (distance) P-C4' energy: -161.864 flat angles C4'-P-C4' energy: -148.345 flat angles P-C4'-P energy: -71.566 tors. eta vs tors. theta energy: -170.612 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2039.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.562210 (E_RNA) where: Base-Base interactions energy: -1406.806 where: short stacking energy: -570.614 Base-Backbone interact. energy: -4.719 local terms energy: -659.037138 where: bonds (distance) C4'-P energy: -134.290 bonds (distance) P-C4' energy: -148.807 flat angles C4'-P-C4' energy: -148.671 flat angles P-C4'-P energy: -80.038 tors. eta vs tors. theta energy: -147.232 Dist. restrs. and SS energy: 31.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1888.772689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.772689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.846051 (E_RNA) where: Base-Base interactions energy: -1280.480 where: short stacking energy: -523.134 Base-Backbone interact. energy: 0.653 local terms energy: -651.018946 where: bonds (distance) C4'-P energy: -125.429 bonds (distance) P-C4' energy: -152.135 flat angles C4'-P-C4' energy: -157.651 flat angles P-C4'-P energy: -95.817 tors. eta vs tors. theta energy: -119.987 Dist. restrs. and SS energy: 42.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -3271.854400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.854400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3273.724674 (E_RNA) where: Base-Base interactions energy: -2280.305 where: short stacking energy: -910.519 Base-Backbone interact. energy: -4.117 local terms energy: -989.302272 where: bonds (distance) C4'-P energy: -171.854 bonds (distance) P-C4' energy: -172.966 flat angles C4'-P-C4' energy: -202.588 flat angles P-C4'-P energy: -141.890 tors. eta vs tors. theta energy: -300.004 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -3014.422182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.092190 (E_RNA) where: Base-Base interactions energy: -2071.656 where: short stacking energy: -814.342 Base-Backbone interact. energy: -3.916 local terms energy: -949.519493 where: bonds (distance) C4'-P energy: -188.123 bonds (distance) P-C4' energy: -185.117 flat angles C4'-P-C4' energy: -184.865 flat angles P-C4'-P energy: -124.592 tors. eta vs tors. theta energy: -266.823 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2900.496190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.212799 (E_RNA) where: Base-Base interactions energy: -1986.992 where: short stacking energy: -820.737 Base-Backbone interact. energy: 1.042 local terms energy: -918.263390 where: bonds (distance) C4'-P energy: -152.312 bonds (distance) P-C4' energy: -173.885 flat angles C4'-P-C4' energy: -190.472 flat angles P-C4'-P energy: -127.253 tors. eta vs tors. theta energy: -274.341 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2822.279100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.279100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.676603 (E_RNA) where: Base-Base interactions energy: -1912.640 where: short stacking energy: -792.972 Base-Backbone interact. energy: -3.754 local terms energy: -911.282017 where: bonds (distance) C4'-P energy: -166.906 bonds (distance) P-C4' energy: -176.700 flat angles C4'-P-C4' energy: -187.282 flat angles P-C4'-P energy: -117.471 tors. eta vs tors. theta energy: -262.923 Dist. restrs. and SS energy: 5.398 (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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2656.819689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.819689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.087271 (E_RNA) where: Base-Base interactions energy: -1836.275 where: short stacking energy: -726.215 Base-Backbone interact. energy: -2.153 local terms energy: -823.659596 where: bonds (distance) C4'-P energy: -134.046 bonds (distance) P-C4' energy: -166.263 flat angles C4'-P-C4' energy: -195.886 flat angles P-C4'-P energy: -113.547 tors. eta vs tors. theta energy: -213.917 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2574.038390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.038390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.637353 (E_RNA) where: Base-Base interactions energy: -1754.089 where: short stacking energy: -708.759 Base-Backbone interact. energy: -1.901 local terms energy: -822.647739 where: bonds (distance) C4'-P energy: -158.929 bonds (distance) P-C4' energy: -138.632 flat angles C4'-P-C4' energy: -175.059 flat angles P-C4'-P energy: -127.892 tors. eta vs tors. theta energy: -222.136 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2434.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.945364 (E_RNA) where: Base-Base interactions energy: -1620.704 where: short stacking energy: -677.167 Base-Backbone interact. energy: -2.333 local terms energy: -821.907742 where: bonds (distance) C4'-P energy: -133.115 bonds (distance) P-C4' energy: -166.725 flat angles C4'-P-C4' energy: -183.621 flat angles P-C4'-P energy: -109.275 tors. eta vs tors. theta energy: -229.171 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2206.614303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.614303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.322540 (E_RNA) where: Base-Base interactions energy: -1469.832 where: short stacking energy: -613.197 Base-Backbone interact. energy: -1.587 local terms energy: -749.903487 where: bonds (distance) C4'-P energy: -157.275 bonds (distance) P-C4' energy: -152.338 flat angles C4'-P-C4' energy: -158.700 flat angles P-C4'-P energy: -101.665 tors. eta vs tors. theta energy: -179.926 Dist. restrs. and SS energy: 14.708 (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: 126 Temperature: 1.300000 Total energy: -2081.873296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.873296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.493168 (E_RNA) where: Base-Base interactions energy: -1436.783 where: short stacking energy: -529.583 Base-Backbone interact. energy: 2.528 local terms energy: -662.238000 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -147.465 flat angles C4'-P-C4' energy: -145.097 flat angles P-C4'-P energy: -87.433 tors. eta vs tors. theta energy: -154.993 Dist. restrs. and SS energy: 14.620 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1930.109722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.109722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.101627 (E_RNA) where: Base-Base interactions energy: -1295.843 where: short stacking energy: -496.082 Base-Backbone interact. energy: 0.200 local terms energy: -675.458960 where: bonds (distance) C4'-P energy: -149.339 bonds (distance) P-C4' energy: -151.153 flat angles C4'-P-C4' energy: -147.663 flat angles P-C4'-P energy: -82.046 tors. eta vs tors. theta energy: -145.257 Dist. restrs. and SS energy: 40.992 (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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -3229.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3229.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3232.988335 (E_RNA) where: Base-Base interactions energy: -2209.364 where: short stacking energy: -908.912 Base-Backbone interact. energy: -3.448 local terms energy: -1020.176584 where: bonds (distance) C4'-P energy: -175.344 bonds (distance) P-C4' energy: -187.362 flat angles C4'-P-C4' energy: -208.578 flat angles P-C4'-P energy: -144.593 tors. eta vs tors. theta energy: -304.299 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -3010.555216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.326949 (E_RNA) where: Base-Base interactions energy: -2055.341 where: short stacking energy: -865.506 Base-Backbone interact. energy: -2.270 local terms energy: -962.716295 where: bonds (distance) C4'-P energy: -184.323 bonds (distance) P-C4' energy: -175.458 flat angles C4'-P-C4' energy: -194.656 flat angles P-C4'-P energy: -130.827 tors. eta vs tors. theta energy: -277.452 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2986.476325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.476325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.583900 (E_RNA) where: Base-Base interactions energy: -2022.742 where: short stacking energy: -793.754 Base-Backbone interact. energy: -4.972 local terms energy: -963.870163 where: bonds (distance) C4'-P energy: -175.728 bonds (distance) P-C4' energy: -177.268 flat angles C4'-P-C4' energy: -206.824 flat angles P-C4'-P energy: -135.877 tors. eta vs tors. theta energy: -268.174 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2796.777327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.777327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.508390 (E_RNA) where: Base-Base interactions energy: -1890.145 where: short stacking energy: -789.524 Base-Backbone interact. energy: 0.786 local terms energy: -914.149019 where: bonds (distance) C4'-P energy: -181.814 bonds (distance) P-C4' energy: -174.741 flat angles C4'-P-C4' energy: -194.967 flat angles P-C4'-P energy: -124.809 tors. eta vs tors. theta energy: -237.818 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2644.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.225264 (E_RNA) where: Base-Base interactions energy: -1785.706 where: short stacking energy: -748.031 Base-Backbone interact. energy: -6.932 local terms energy: -859.587344 where: bonds (distance) C4'-P energy: -163.296 bonds (distance) P-C4' energy: -179.200 flat angles C4'-P-C4' energy: -173.239 flat angles P-C4'-P energy: -120.015 tors. eta vs tors. theta energy: -223.836 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2595.946014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.946014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.352540 (E_RNA) where: Base-Base interactions energy: -1770.636 where: short stacking energy: -716.505 Base-Backbone interact. energy: -4.905 local terms energy: -823.811248 where: bonds (distance) C4'-P energy: -159.572 bonds (distance) P-C4' energy: -171.637 flat angles C4'-P-C4' energy: -162.737 flat angles P-C4'-P energy: -102.705 tors. eta vs tors. theta energy: -227.160 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2405.792855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.792855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.943721 (E_RNA) where: Base-Base interactions energy: -1616.115 where: short stacking energy: -629.927 Base-Backbone interact. energy: -4.638 local terms energy: -796.190781 where: bonds (distance) C4'-P energy: -145.242 bonds (distance) P-C4' energy: -155.922 flat angles C4'-P-C4' energy: -184.475 flat angles P-C4'-P energy: -100.782 tors. eta vs tors. theta energy: -209.770 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2190.341984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.439165 (E_RNA) where: Base-Base interactions energy: -1495.567 where: short stacking energy: -594.495 Base-Backbone interact. energy: 3.625 local terms energy: -717.497005 where: bonds (distance) C4'-P energy: -148.048 bonds (distance) P-C4' energy: -134.212 flat angles C4'-P-C4' energy: -158.264 flat angles P-C4'-P energy: -109.764 tors. eta vs tors. theta energy: -167.208 Dist. restrs. and SS energy: 19.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2118.858489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.836578 (E_RNA) where: Base-Base interactions energy: -1462.680 where: short stacking energy: -587.676 Base-Backbone interact. energy: 0.983 local terms energy: -682.139437 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -140.064 flat angles C4'-P-C4' energy: -149.849 flat angles P-C4'-P energy: -88.214 tors. eta vs tors. theta energy: -173.649 Dist. restrs. and SS energy: 24.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1884.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.585587 (E_RNA) where: Base-Base interactions energy: -1299.681 where: short stacking energy: -486.351 Base-Backbone interact. energy: 1.334 local terms energy: -620.238199 where: bonds (distance) C4'-P energy: -129.166 bonds (distance) P-C4' energy: -130.970 flat angles C4'-P-C4' energy: -151.357 flat angles P-C4'-P energy: -75.892 tors. eta vs tors. theta energy: -132.853 Dist. restrs. and SS energy: 33.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -3242.101916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.101916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.479792 (E_RNA) where: Base-Base interactions energy: -2219.000 where: short stacking energy: -909.386 Base-Backbone interact. energy: -3.557 local terms energy: -1021.922944 where: bonds (distance) C4'-P energy: -180.065 bonds (distance) P-C4' energy: -179.357 flat angles C4'-P-C4' energy: -219.255 flat angles P-C4'-P energy: -141.251 tors. eta vs tors. theta energy: -301.995 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -3051.152510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.152510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.079226 (E_RNA) where: Base-Base interactions energy: -2098.294 where: short stacking energy: -866.343 Base-Backbone interact. energy: 0.305 local terms energy: -960.090212 where: bonds (distance) C4'-P energy: -161.153 bonds (distance) P-C4' energy: -172.365 flat angles C4'-P-C4' energy: -211.183 flat angles P-C4'-P energy: -146.820 tors. eta vs tors. theta energy: -268.569 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2964.877102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.877102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.538690 (E_RNA) where: Base-Base interactions energy: -2011.420 where: short stacking energy: -856.278 Base-Backbone interact. energy: -4.502 local terms energy: -953.616608 where: bonds (distance) C4'-P energy: -179.702 bonds (distance) P-C4' energy: -180.796 flat angles C4'-P-C4' energy: -188.412 flat angles P-C4'-P energy: -145.043 tors. eta vs tors. theta energy: -259.663 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2750.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.913833 (E_RNA) where: Base-Base interactions energy: -1864.571 where: short stacking energy: -743.791 Base-Backbone interact. energy: 3.647 local terms energy: -894.989874 where: bonds (distance) C4'-P energy: -157.148 bonds (distance) P-C4' energy: -182.412 flat angles C4'-P-C4' energy: -193.768 flat angles P-C4'-P energy: -112.544 tors. eta vs tors. theta energy: -249.118 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2609.997408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.997408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.159374 (E_RNA) where: Base-Base interactions energy: -1781.668 where: short stacking energy: -724.018 Base-Backbone interact. energy: -3.316 local terms energy: -834.176100 where: bonds (distance) C4'-P energy: -164.013 bonds (distance) P-C4' energy: -154.321 flat angles C4'-P-C4' energy: -180.252 flat angles P-C4'-P energy: -113.611 tors. eta vs tors. theta energy: -221.980 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2573.021331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.021331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.342587 (E_RNA) where: Base-Base interactions energy: -1750.808 where: short stacking energy: -730.273 Base-Backbone interact. energy: -2.573 local terms energy: -823.961567 where: bonds (distance) C4'-P energy: -152.908 bonds (distance) P-C4' energy: -157.962 flat angles C4'-P-C4' energy: -186.408 flat angles P-C4'-P energy: -107.256 tors. eta vs tors. theta energy: -219.426 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2393.690347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.745673 (E_RNA) where: Base-Base interactions energy: -1639.874 where: short stacking energy: -694.871 Base-Backbone interact. energy: 0.059 local terms energy: -762.930032 where: bonds (distance) C4'-P energy: -155.847 bonds (distance) P-C4' energy: -122.377 flat angles C4'-P-C4' energy: -175.701 flat angles P-C4'-P energy: -106.839 tors. eta vs tors. theta energy: -202.166 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2156.295313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.295313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.143237 (E_RNA) where: Base-Base interactions energy: -1462.054 where: short stacking energy: -565.035 Base-Backbone interact. energy: 3.648 local terms energy: -711.737701 where: bonds (distance) C4'-P energy: -160.707 bonds (distance) P-C4' energy: -148.653 flat angles C4'-P-C4' energy: -169.147 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -147.508 Dist. restrs. and SS energy: 13.848 (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: 128 Temperature: 1.300000 Total energy: -2138.343253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.343253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.298461 (E_RNA) where: Base-Base interactions energy: -1483.372 where: short stacking energy: -575.095 Base-Backbone interact. energy: 4.401 local terms energy: -677.327048 where: bonds (distance) C4'-P energy: -121.013 bonds (distance) P-C4' energy: -143.953 flat angles C4'-P-C4' energy: -153.530 flat angles P-C4'-P energy: -101.038 tors. eta vs tors. theta energy: -157.793 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1810.991308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.991308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.838997 (E_RNA) where: Base-Base interactions energy: -1268.939 where: short stacking energy: -480.336 Base-Backbone interact. energy: 2.558 local terms energy: -563.457498 where: bonds (distance) C4'-P energy: -122.429 bonds (distance) P-C4' energy: -123.080 flat angles C4'-P-C4' energy: -141.508 flat angles P-C4'-P energy: -62.135 tors. eta vs tors. theta energy: -114.306 Dist. restrs. and SS energy: 18.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -3214.976420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.976420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.634195 (E_RNA) where: Base-Base interactions energy: -2207.195 where: short stacking energy: -909.142 Base-Backbone interact. energy: -3.299 local terms energy: -1011.139976 where: bonds (distance) C4'-P energy: -169.368 bonds (distance) P-C4' energy: -198.960 flat angles C4'-P-C4' energy: -208.447 flat angles P-C4'-P energy: -142.945 tors. eta vs tors. theta energy: -291.420 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -3079.051243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.051243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.386071 (E_RNA) where: Base-Base interactions energy: -2151.097 where: short stacking energy: -893.758 Base-Backbone interact. energy: 7.643 local terms energy: -938.932331 where: bonds (distance) C4'-P energy: -174.635 bonds (distance) P-C4' energy: -153.103 flat angles C4'-P-C4' energy: -209.278 flat angles P-C4'-P energy: -131.725 tors. eta vs tors. theta energy: -270.192 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2958.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.928179 (E_RNA) where: Base-Base interactions energy: -2025.121 where: short stacking energy: -843.066 Base-Backbone interact. energy: -0.124 local terms energy: -941.682759 where: bonds (distance) C4'-P energy: -156.333 bonds (distance) P-C4' energy: -179.660 flat angles C4'-P-C4' energy: -207.971 flat angles P-C4'-P energy: -139.292 tors. eta vs tors. theta energy: -258.427 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2764.603598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.603598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.272571 (E_RNA) where: Base-Base interactions energy: -1896.030 where: short stacking energy: -775.512 Base-Backbone interact. energy: 1.222 local terms energy: -879.464688 where: bonds (distance) C4'-P energy: -166.808 bonds (distance) P-C4' energy: -161.474 flat angles C4'-P-C4' energy: -185.497 flat angles P-C4'-P energy: -115.789 tors. eta vs tors. theta energy: -249.896 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2671.111892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.111892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.901391 (E_RNA) where: Base-Base interactions energy: -1824.830 where: short stacking energy: -730.230 Base-Backbone interact. energy: -2.033 local terms energy: -851.037947 where: bonds (distance) C4'-P energy: -175.680 bonds (distance) P-C4' energy: -160.262 flat angles C4'-P-C4' energy: -189.192 flat angles P-C4'-P energy: -107.839 tors. eta vs tors. theta energy: -218.066 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2552.501885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.501885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.507050 (E_RNA) where: Base-Base interactions energy: -1717.393 where: short stacking energy: -682.496 Base-Backbone interact. energy: -1.320 local terms energy: -838.793995 where: bonds (distance) C4'-P energy: -159.692 bonds (distance) P-C4' energy: -165.588 flat angles C4'-P-C4' energy: -182.601 flat angles P-C4'-P energy: -116.896 tors. eta vs tors. theta energy: -214.017 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2462.958495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.958495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.385226 (E_RNA) where: Base-Base interactions energy: -1651.164 where: short stacking energy: -690.129 Base-Backbone interact. energy: -0.438 local terms energy: -821.782758 where: bonds (distance) C4'-P energy: -162.110 bonds (distance) P-C4' energy: -156.201 flat angles C4'-P-C4' energy: -171.451 flat angles P-C4'-P energy: -117.068 tors. eta vs tors. theta energy: -214.953 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2269.708620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.708620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.229478 (E_RNA) where: Base-Base interactions energy: -1550.711 where: short stacking energy: -610.130 Base-Backbone interact. energy: -1.932 local terms energy: -734.586778 where: bonds (distance) C4'-P energy: -145.791 bonds (distance) P-C4' energy: -150.271 flat angles C4'-P-C4' energy: -153.065 flat angles P-C4'-P energy: -113.729 tors. eta vs tors. theta energy: -171.732 Dist. restrs. and SS energy: 17.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2139.859072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.268565 (E_RNA) where: Base-Base interactions energy: -1425.380 where: short stacking energy: -590.885 Base-Backbone interact. energy: -2.437 local terms energy: -725.451501 where: bonds (distance) C4'-P energy: -139.282 bonds (distance) P-C4' energy: -149.492 flat angles C4'-P-C4' energy: -162.330 flat angles P-C4'-P energy: -95.648 tors. eta vs tors. theta energy: -178.699 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1835.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.864880 (E_RNA) where: Base-Base interactions energy: -1254.151 where: short stacking energy: -487.218 Base-Backbone interact. energy: 5.422 local terms energy: -621.136354 where: bonds (distance) C4'-P energy: -126.119 bonds (distance) P-C4' energy: -126.633 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -90.011 tors. eta vs tors. theta energy: -142.149 Dist. restrs. and SS energy: 34.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -3235.814351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.814351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.791451 (E_RNA) where: Base-Base interactions energy: -2270.054 where: short stacking energy: -921.447 Base-Backbone interact. energy: 0.222 local terms energy: -971.958632 where: bonds (distance) C4'-P energy: -155.059 bonds (distance) P-C4' energy: -181.449 flat angles C4'-P-C4' energy: -213.446 flat angles P-C4'-P energy: -140.000 tors. eta vs tors. theta energy: -282.005 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -3068.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.592763 (E_RNA) where: Base-Base interactions energy: -2086.269 where: short stacking energy: -854.093 Base-Backbone interact. energy: -1.973 local terms energy: -985.350668 where: bonds (distance) C4'-P energy: -189.834 bonds (distance) P-C4' energy: -180.659 flat angles C4'-P-C4' energy: -201.873 flat angles P-C4'-P energy: -140.606 tors. eta vs tors. theta energy: -272.378 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2941.089671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.089671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.381408 (E_RNA) where: Base-Base interactions energy: -2029.245 where: short stacking energy: -857.670 Base-Backbone interact. energy: -2.130 local terms energy: -917.006349 where: bonds (distance) C4'-P energy: -153.187 bonds (distance) P-C4' energy: -177.738 flat angles C4'-P-C4' energy: -195.155 flat angles P-C4'-P energy: -130.321 tors. eta vs tors. theta energy: -260.605 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2746.954126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.486814 (E_RNA) where: Base-Base interactions energy: -1892.068 where: short stacking energy: -769.352 Base-Backbone interact. energy: -0.867 local terms energy: -863.551246 where: bonds (distance) C4'-P energy: -159.621 bonds (distance) P-C4' energy: -159.905 flat angles C4'-P-C4' energy: -196.083 flat angles P-C4'-P energy: -104.416 tors. eta vs tors. theta energy: -243.526 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2664.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.672488 (E_RNA) where: Base-Base interactions energy: -1835.755 where: short stacking energy: -724.538 Base-Backbone interact. energy: -2.763 local terms energy: -833.155232 where: bonds (distance) C4'-P energy: -151.814 bonds (distance) P-C4' energy: -165.970 flat angles C4'-P-C4' energy: -187.856 flat angles P-C4'-P energy: -113.198 tors. eta vs tors. theta energy: -214.316 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2559.137835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.137835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.291614 (E_RNA) where: Base-Base interactions energy: -1738.547 where: short stacking energy: -719.733 Base-Backbone interact. energy: -2.947 local terms energy: -825.796825 where: bonds (distance) C4'-P energy: -178.335 bonds (distance) P-C4' energy: -150.354 flat angles C4'-P-C4' energy: -181.181 flat angles P-C4'-P energy: -103.675 tors. eta vs tors. theta energy: -212.252 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2406.520373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.520373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.872632 (E_RNA) where: Base-Base interactions energy: -1615.444 where: short stacking energy: -672.284 Base-Backbone interact. energy: 1.236 local terms energy: -799.664140 where: bonds (distance) C4'-P energy: -140.729 bonds (distance) P-C4' energy: -165.317 flat angles C4'-P-C4' energy: -170.761 flat angles P-C4'-P energy: -112.760 tors. eta vs tors. theta energy: -210.098 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2236.846455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.846455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.128345 (E_RNA) where: Base-Base interactions energy: -1528.159 where: short stacking energy: -608.245 Base-Backbone interact. energy: -1.819 local terms energy: -735.149739 where: bonds (distance) C4'-P energy: -132.458 bonds (distance) P-C4' energy: -146.562 flat angles C4'-P-C4' energy: -165.430 flat angles P-C4'-P energy: -119.104 tors. eta vs tors. theta energy: -171.596 Dist. restrs. and SS energy: 28.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2092.594774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.594774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.782015 (E_RNA) where: Base-Base interactions energy: -1403.130 where: short stacking energy: -568.968 Base-Backbone interact. energy: 0.360 local terms energy: -711.012015 where: bonds (distance) C4'-P energy: -148.556 bonds (distance) P-C4' energy: -134.555 flat angles C4'-P-C4' energy: -168.732 flat angles P-C4'-P energy: -93.522 tors. eta vs tors. theta energy: -165.647 Dist. restrs. and SS energy: 21.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1956.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.510051 (E_RNA) where: Base-Base interactions energy: -1332.707 where: short stacking energy: -516.270 Base-Backbone interact. energy: -2.978 local terms energy: -644.824575 where: bonds (distance) C4'-P energy: -162.521 bonds (distance) P-C4' energy: -132.358 flat angles C4'-P-C4' energy: -137.245 flat angles P-C4'-P energy: -80.829 tors. eta vs tors. theta energy: -131.871 Dist. restrs. and SS energy: 24.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -3226.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.201339 (E_RNA) where: Base-Base interactions energy: -2222.961 where: short stacking energy: -921.789 Base-Backbone interact. energy: -1.926 local terms energy: -1006.313768 where: bonds (distance) C4'-P energy: -164.685 bonds (distance) P-C4' energy: -184.079 flat angles C4'-P-C4' energy: -218.603 flat angles P-C4'-P energy: -146.504 tors. eta vs tors. theta energy: -292.443 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -3083.030814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.030814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.085131 (E_RNA) where: Base-Base interactions energy: -2097.250 where: short stacking energy: -874.512 Base-Backbone interact. energy: -2.268 local terms energy: -988.566650 where: bonds (distance) C4'-P energy: -184.330 bonds (distance) P-C4' energy: -180.161 flat angles C4'-P-C4' energy: -193.116 flat angles P-C4'-P energy: -147.552 tors. eta vs tors. theta energy: -283.408 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2895.040886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.040886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.352963 (E_RNA) where: Base-Base interactions energy: -1967.811 where: short stacking energy: -825.965 Base-Backbone interact. energy: 1.282 local terms energy: -932.823820 where: bonds (distance) C4'-P energy: -189.640 bonds (distance) P-C4' energy: -166.735 flat angles C4'-P-C4' energy: -190.073 flat angles P-C4'-P energy: -122.533 tors. eta vs tors. theta energy: -263.842 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2794.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.262336 (E_RNA) where: Base-Base interactions energy: -1916.069 where: short stacking energy: -805.703 Base-Backbone interact. energy: -6.388 local terms energy: -882.806182 where: bonds (distance) C4'-P energy: -150.066 bonds (distance) P-C4' energy: -155.384 flat angles C4'-P-C4' energy: -198.995 flat angles P-C4'-P energy: -126.221 tors. eta vs tors. theta energy: -252.141 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2605.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.332214 (E_RNA) where: Base-Base interactions energy: -1775.282 where: short stacking energy: -719.181 Base-Backbone interact. energy: 1.154 local terms energy: -839.204504 where: bonds (distance) C4'-P energy: -162.596 bonds (distance) P-C4' energy: -158.643 flat angles C4'-P-C4' energy: -186.082 flat angles P-C4'-P energy: -119.609 tors. eta vs tors. theta energy: -212.274 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2539.485153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.485153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.640142 (E_RNA) where: Base-Base interactions energy: -1682.769 where: short stacking energy: -669.021 Base-Backbone interact. energy: -3.223 local terms energy: -861.648552 where: bonds (distance) C4'-P energy: -173.984 bonds (distance) P-C4' energy: -157.246 flat angles C4'-P-C4' energy: -183.770 flat angles P-C4'-P energy: -121.129 tors. eta vs tors. theta energy: -225.520 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2405.967249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.967249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.096320 (E_RNA) where: Base-Base interactions energy: -1613.372 where: short stacking energy: -654.951 Base-Backbone interact. energy: 11.218 local terms energy: -817.943029 where: bonds (distance) C4'-P energy: -153.198 bonds (distance) P-C4' energy: -188.174 flat angles C4'-P-C4' energy: -172.988 flat angles P-C4'-P energy: -115.406 tors. eta vs tors. theta energy: -188.177 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2229.497212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.497212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.726575 (E_RNA) where: Base-Base interactions energy: -1525.368 where: short stacking energy: -584.490 Base-Backbone interact. energy: -3.722 local terms energy: -718.637192 where: bonds (distance) C4'-P energy: -166.989 bonds (distance) P-C4' energy: -132.954 flat angles C4'-P-C4' energy: -144.445 flat angles P-C4'-P energy: -111.499 tors. eta vs tors. theta energy: -162.750 Dist. restrs. and SS energy: 18.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2188.463948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.463948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.529389 (E_RNA) where: Base-Base interactions energy: -1482.238 where: short stacking energy: -618.322 Base-Backbone interact. energy: 1.429 local terms energy: -725.720099 where: bonds (distance) C4'-P energy: -147.631 bonds (distance) P-C4' energy: -147.534 flat angles C4'-P-C4' energy: -147.966 flat angles P-C4'-P energy: -101.943 tors. eta vs tors. theta energy: -180.647 Dist. restrs. and SS energy: 18.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1935.586314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.586314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.365014 (E_RNA) where: Base-Base interactions energy: -1321.779 where: short stacking energy: -527.655 Base-Backbone interact. energy: -4.266 local terms energy: -640.320569 where: bonds (distance) C4'-P energy: -138.512 bonds (distance) P-C4' energy: -130.543 flat angles C4'-P-C4' energy: -145.680 flat angles P-C4'-P energy: -79.496 tors. eta vs tors. theta energy: -146.089 Dist. restrs. and SS energy: 30.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -3253.553571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.553571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3257.267949 (E_RNA) where: Base-Base interactions energy: -2259.231 where: short stacking energy: -934.460 Base-Backbone interact. energy: -5.912 local terms energy: -992.124806 where: bonds (distance) C4'-P energy: -173.052 bonds (distance) P-C4' energy: -163.839 flat angles C4'-P-C4' energy: -211.487 flat angles P-C4'-P energy: -145.884 tors. eta vs tors. theta energy: -297.862 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -3074.087153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.087153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.625704 (E_RNA) where: Base-Base interactions energy: -2127.756 where: short stacking energy: -865.272 Base-Backbone interact. energy: -3.677 local terms energy: -946.192335 where: bonds (distance) C4'-P energy: -166.340 bonds (distance) P-C4' energy: -182.087 flat angles C4'-P-C4' energy: -198.363 flat angles P-C4'-P energy: -129.761 tors. eta vs tors. theta energy: -269.641 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2936.023180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.023180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.089361 (E_RNA) where: Base-Base interactions energy: -2007.372 where: short stacking energy: -845.277 Base-Backbone interact. energy: -4.527 local terms energy: -930.189757 where: bonds (distance) C4'-P energy: -143.325 bonds (distance) P-C4' energy: -181.354 flat angles C4'-P-C4' energy: -197.733 flat angles P-C4'-P energy: -131.581 tors. eta vs tors. theta energy: -276.197 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2839.280503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.280503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.127280 (E_RNA) where: Base-Base interactions energy: -1915.140 where: short stacking energy: -807.809 Base-Backbone interact. energy: -0.126 local terms energy: -931.861162 where: bonds (distance) C4'-P energy: -159.526 bonds (distance) P-C4' energy: -183.169 flat angles C4'-P-C4' energy: -188.709 flat angles P-C4'-P energy: -142.057 tors. eta vs tors. theta energy: -258.400 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2620.119035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.119035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.802255 (E_RNA) where: Base-Base interactions energy: -1778.886 where: short stacking energy: -759.513 Base-Backbone interact. energy: -4.305 local terms energy: -844.611317 where: bonds (distance) C4'-P energy: -173.485 bonds (distance) P-C4' energy: -147.871 flat angles C4'-P-C4' energy: -178.474 flat angles P-C4'-P energy: -118.227 tors. eta vs tors. theta energy: -226.555 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2557.913553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.144226 (E_RNA) where: Base-Base interactions energy: -1756.767 where: short stacking energy: -728.665 Base-Backbone interact. energy: -3.563 local terms energy: -802.814127 where: bonds (distance) C4'-P energy: -137.495 bonds (distance) P-C4' energy: -143.438 flat angles C4'-P-C4' energy: -184.552 flat angles P-C4'-P energy: -122.536 tors. eta vs tors. theta energy: -214.793 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2404.855888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.855888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.521204 (E_RNA) where: Base-Base interactions energy: -1632.974 where: short stacking energy: -660.167 Base-Backbone interact. energy: -1.468 local terms energy: -788.079205 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -174.271 flat angles C4'-P-C4' energy: -171.825 flat angles P-C4'-P energy: -117.443 tors. eta vs tors. theta energy: -176.208 Dist. restrs. and SS energy: 17.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2252.375948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.375948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.296591 (E_RNA) where: Base-Base interactions energy: -1525.148 where: short stacking energy: -628.711 Base-Backbone interact. energy: 1.546 local terms energy: -740.695162 where: bonds (distance) C4'-P energy: -146.490 bonds (distance) P-C4' energy: -162.693 flat angles C4'-P-C4' energy: -142.037 flat angles P-C4'-P energy: -107.692 tors. eta vs tors. theta energy: -181.783 Dist. restrs. and SS energy: 11.921 (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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2176.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.210486 (E_RNA) where: Base-Base interactions energy: -1503.058 where: short stacking energy: -592.809 Base-Backbone interact. energy: 3.513 local terms energy: -689.665924 where: bonds (distance) C4'-P energy: -131.121 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -171.622 flat angles P-C4'-P energy: -79.873 tors. eta vs tors. theta energy: -173.884 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1975.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.015624 (E_RNA) where: Base-Base interactions energy: -1371.951 where: short stacking energy: -558.850 Base-Backbone interact. energy: -0.648 local terms energy: -627.416749 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -130.967 flat angles C4'-P-C4' energy: -143.618 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -150.622 Dist. restrs. and SS energy: 24.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -3272.244010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.244010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.041909 (E_RNA) where: Base-Base interactions energy: -2255.003 where: short stacking energy: -943.279 Base-Backbone interact. energy: 2.868 local terms energy: -1024.906612 where: bonds (distance) C4'-P energy: -190.541 bonds (distance) P-C4' energy: -186.173 flat angles C4'-P-C4' energy: -213.623 flat angles P-C4'-P energy: -141.415 tors. eta vs tors. theta energy: -293.155 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -3083.931406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.931406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.825118 (E_RNA) where: Base-Base interactions energy: -2120.263 where: short stacking energy: -869.720 Base-Backbone interact. energy: -2.988 local terms energy: -966.574681 where: bonds (distance) C4'-P energy: -173.982 bonds (distance) P-C4' energy: -184.122 flat angles C4'-P-C4' energy: -203.651 flat angles P-C4'-P energy: -131.775 tors. eta vs tors. theta energy: -273.045 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2932.138156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.138156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.781398 (E_RNA) where: Base-Base interactions energy: -2010.156 where: short stacking energy: -841.461 Base-Backbone interact. energy: -4.065 local terms energy: -921.560245 where: bonds (distance) C4'-P energy: -173.541 bonds (distance) P-C4' energy: -176.228 flat angles C4'-P-C4' energy: -188.310 flat angles P-C4'-P energy: -112.861 tors. eta vs tors. theta energy: -270.620 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2794.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.657236 (E_RNA) where: Base-Base interactions energy: -1883.561 where: short stacking energy: -791.023 Base-Backbone interact. energy: 1.852 local terms energy: -918.948550 where: bonds (distance) C4'-P energy: -177.002 bonds (distance) P-C4' energy: -186.597 flat angles C4'-P-C4' energy: -185.286 flat angles P-C4'-P energy: -121.904 tors. eta vs tors. theta energy: -248.159 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2652.286199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.286199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.662974 (E_RNA) where: Base-Base interactions energy: -1805.314 where: short stacking energy: -733.230 Base-Backbone interact. energy: -1.317 local terms energy: -855.032277 where: bonds (distance) C4'-P energy: -168.018 bonds (distance) P-C4' energy: -162.794 flat angles C4'-P-C4' energy: -181.447 flat angles P-C4'-P energy: -115.569 tors. eta vs tors. theta energy: -227.205 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2553.370885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.370885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.903962 (E_RNA) where: Base-Base interactions energy: -1744.298 where: short stacking energy: -711.493 Base-Backbone interact. energy: -0.548 local terms energy: -816.057466 where: bonds (distance) C4'-P energy: -156.695 bonds (distance) P-C4' energy: -154.047 flat angles C4'-P-C4' energy: -176.631 flat angles P-C4'-P energy: -115.453 tors. eta vs tors. theta energy: -213.231 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2370.354673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.354673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.633388 (E_RNA) where: Base-Base interactions energy: -1628.381 where: short stacking energy: -668.883 Base-Backbone interact. energy: -2.936 local terms energy: -752.316626 where: bonds (distance) C4'-P energy: -155.233 bonds (distance) P-C4' energy: -122.325 flat angles C4'-P-C4' energy: -170.713 flat angles P-C4'-P energy: -112.372 tors. eta vs tors. theta energy: -191.673 Dist. restrs. and SS energy: 13.279 (S_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: 133 Temperature: 1.250000 Total energy: -2288.436961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.436961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.865389 (E_RNA) where: Base-Base interactions energy: -1533.091 where: short stacking energy: -632.162 Base-Backbone interact. energy: 0.838 local terms energy: -767.612457 where: bonds (distance) C4'-P energy: -132.209 bonds (distance) P-C4' energy: -168.029 flat angles C4'-P-C4' energy: -178.303 flat angles P-C4'-P energy: -106.608 tors. eta vs tors. theta energy: -182.464 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2204.097846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.097846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.214394 (E_RNA) where: Base-Base interactions energy: -1500.072 where: short stacking energy: -644.756 Base-Backbone interact. energy: -0.360 local terms energy: -722.781796 where: bonds (distance) C4'-P energy: -147.910 bonds (distance) P-C4' energy: -133.952 flat angles C4'-P-C4' energy: -142.344 flat angles P-C4'-P energy: -97.568 tors. eta vs tors. theta energy: -201.007 Dist. restrs. and SS energy: 19.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1948.897034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.897034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.545426 (E_RNA) where: Base-Base interactions energy: -1295.264 where: short stacking energy: -531.886 Base-Backbone interact. energy: -2.703 local terms energy: -684.578573 where: bonds (distance) C4'-P energy: -154.788 bonds (distance) P-C4' energy: -157.614 flat angles C4'-P-C4' energy: -164.112 flat angles P-C4'-P energy: -80.438 tors. eta vs tors. theta energy: -127.626 Dist. restrs. and SS energy: 33.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -3238.688138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.688138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.830942 (E_RNA) where: Base-Base interactions energy: -2224.010 where: short stacking energy: -922.055 Base-Backbone interact. energy: 4.259 local terms energy: -1021.080815 where: bonds (distance) C4'-P energy: -175.364 bonds (distance) P-C4' energy: -189.426 flat angles C4'-P-C4' energy: -213.159 flat angles P-C4'-P energy: -149.999 tors. eta vs tors. theta energy: -293.132 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -3049.152870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.152870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.100357 (E_RNA) where: Base-Base interactions energy: -2116.815 where: short stacking energy: -849.060 Base-Backbone interact. energy: 3.177 local terms energy: -938.462498 where: bonds (distance) C4'-P energy: -165.312 bonds (distance) P-C4' energy: -176.956 flat angles C4'-P-C4' energy: -181.671 flat angles P-C4'-P energy: -142.883 tors. eta vs tors. theta energy: -271.641 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2964.547309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.547309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.329677 (E_RNA) where: Base-Base interactions energy: -2015.683 where: short stacking energy: -825.321 Base-Backbone interact. energy: -3.558 local terms energy: -951.089258 where: bonds (distance) C4'-P energy: -174.311 bonds (distance) P-C4' energy: -177.877 flat angles C4'-P-C4' energy: -207.139 flat angles P-C4'-P energy: -124.460 tors. eta vs tors. theta energy: -267.302 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: 134 Temperature: 1.050000 Total energy: -2766.398122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.398122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.388871 (E_RNA) where: Base-Base interactions energy: -1863.080 where: short stacking energy: -766.575 Base-Backbone interact. energy: -0.938 local terms energy: -912.370991 where: bonds (distance) C4'-P energy: -173.842 bonds (distance) P-C4' energy: -183.242 flat angles C4'-P-C4' energy: -183.100 flat angles P-C4'-P energy: -130.571 tors. eta vs tors. theta energy: -241.617 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2646.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.590579 (E_RNA) where: Base-Base interactions energy: -1827.329 where: short stacking energy: -721.577 Base-Backbone interact. energy: 2.824 local terms energy: -828.085172 where: bonds (distance) C4'-P energy: -144.274 bonds (distance) P-C4' energy: -169.189 flat angles C4'-P-C4' energy: -184.387 flat angles P-C4'-P energy: -106.846 tors. eta vs tors. theta energy: -223.390 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2525.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.468855 (E_RNA) where: Base-Base interactions energy: -1744.986 where: short stacking energy: -732.526 Base-Backbone interact. energy: 2.338 local terms energy: -788.820992 where: bonds (distance) C4'-P energy: -147.672 bonds (distance) P-C4' energy: -139.809 flat angles C4'-P-C4' energy: -177.566 flat angles P-C4'-P energy: -103.898 tors. eta vs tors. theta energy: -219.876 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2330.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.140512 (E_RNA) where: Base-Base interactions energy: -1602.717 where: short stacking energy: -656.330 Base-Backbone interact. energy: -0.917 local terms energy: -744.507049 where: bonds (distance) C4'-P energy: -123.857 bonds (distance) P-C4' energy: -167.458 flat angles C4'-P-C4' energy: -170.734 flat angles P-C4'-P energy: -99.511 tors. eta vs tors. theta energy: -182.948 Dist. restrs. and SS energy: 17.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2320.874180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.874180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.195397 (E_RNA) where: Base-Base interactions energy: -1590.453 where: short stacking energy: -659.810 Base-Backbone interact. energy: 0.882 local terms energy: -748.624799 where: bonds (distance) C4'-P energy: -139.499 bonds (distance) P-C4' energy: -130.466 flat angles C4'-P-C4' energy: -177.237 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -197.387 Dist. restrs. and SS energy: 17.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2145.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.902914 (E_RNA) where: Base-Base interactions energy: -1478.862 where: short stacking energy: -609.899 Base-Backbone interact. energy: 4.444 local terms energy: -686.484855 where: bonds (distance) C4'-P energy: -120.562 bonds (distance) P-C4' energy: -126.826 flat angles C4'-P-C4' energy: -172.725 flat angles P-C4'-P energy: -82.644 tors. eta vs tors. theta energy: -183.728 Dist. restrs. and SS energy: 15.073 (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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1876.540067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.540067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.773633 (E_RNA) where: Base-Base interactions energy: -1295.606 where: short stacking energy: -508.456 Base-Backbone interact. energy: 3.143 local terms energy: -600.311514 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -130.518 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 16.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -3232.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3233.579610 (E_RNA) where: Base-Base interactions energy: -2215.785 where: short stacking energy: -901.230 Base-Backbone interact. energy: -1.653 local terms energy: -1016.141996 where: bonds (distance) C4'-P energy: -170.623 bonds (distance) P-C4' energy: -180.783 flat angles C4'-P-C4' energy: -220.276 flat angles P-C4'-P energy: -150.821 tors. eta vs tors. theta energy: -293.639 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -3109.766330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.766330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.430881 (E_RNA) where: Base-Base interactions energy: -2136.046 where: short stacking energy: -853.658 Base-Backbone interact. energy: -7.554 local terms energy: -969.830805 where: bonds (distance) C4'-P energy: -169.717 bonds (distance) P-C4' energy: -184.365 flat angles C4'-P-C4' energy: -204.711 flat angles P-C4'-P energy: -134.738 tors. eta vs tors. theta energy: -276.299 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2956.565424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.565424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.698959 (E_RNA) where: Base-Base interactions energy: -2062.851 where: short stacking energy: -825.959 Base-Backbone interact. energy: 3.507 local terms energy: -909.355103 where: bonds (distance) C4'-P energy: -149.389 bonds (distance) P-C4' energy: -179.968 flat angles C4'-P-C4' energy: -187.226 flat angles P-C4'-P energy: -131.689 tors. eta vs tors. theta energy: -261.083 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2775.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.526975 (E_RNA) where: Base-Base interactions energy: -1909.409 where: short stacking energy: -788.238 Base-Backbone interact. energy: -0.306 local terms energy: -868.811290 where: bonds (distance) C4'-P energy: -155.131 bonds (distance) P-C4' energy: -158.103 flat angles C4'-P-C4' energy: -178.864 flat angles P-C4'-P energy: -139.185 tors. eta vs tors. theta energy: -237.528 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2676.582562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.582562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.400141 (E_RNA) where: Base-Base interactions energy: -1815.181 where: short stacking energy: -746.689 Base-Backbone interact. energy: -1.846 local terms energy: -867.372319 where: bonds (distance) C4'-P energy: -158.677 bonds (distance) P-C4' energy: -163.881 flat angles C4'-P-C4' energy: -204.673 flat angles P-C4'-P energy: -117.855 tors. eta vs tors. theta energy: -222.286 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2505.520166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.520166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.022147 (E_RNA) where: Base-Base interactions energy: -1713.066 where: short stacking energy: -714.853 Base-Backbone interact. energy: 3.151 local terms energy: -802.106893 where: bonds (distance) C4'-P energy: -144.104 bonds (distance) P-C4' energy: -149.428 flat angles C4'-P-C4' energy: -181.742 flat angles P-C4'-P energy: -107.838 tors. eta vs tors. theta energy: -218.996 Dist. restrs. and SS energy: 6.502 (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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2357.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.574932 (E_RNA) where: Base-Base interactions energy: -1603.403 where: short stacking energy: -654.861 Base-Backbone interact. energy: -2.829 local terms energy: -764.342925 where: bonds (distance) C4'-P energy: -150.437 bonds (distance) P-C4' energy: -150.711 flat angles C4'-P-C4' energy: -165.851 flat angles P-C4'-P energy: -99.779 tors. eta vs tors. theta energy: -197.564 Dist. restrs. and SS energy: 13.277 (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: 135 Temperature: 1.250000 Total energy: -2284.223141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.223141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.797123 (E_RNA) where: Base-Base interactions energy: -1523.875 where: short stacking energy: -627.206 Base-Backbone interact. energy: -0.432 local terms energy: -775.489994 where: bonds (distance) C4'-P energy: -159.935 bonds (distance) P-C4' energy: -157.700 flat angles C4'-P-C4' energy: -171.417 flat angles P-C4'-P energy: -107.419 tors. eta vs tors. theta energy: -179.019 Dist. restrs. and SS energy: 15.574 (S_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: 135 Temperature: 1.300000 Total energy: -2201.910356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.131523 (E_RNA) where: Base-Base interactions energy: -1476.504 where: short stacking energy: -601.339 Base-Backbone interact. energy: 2.797 local terms energy: -741.425024 where: bonds (distance) C4'-P energy: -126.419 bonds (distance) P-C4' energy: -168.419 flat angles C4'-P-C4' energy: -176.084 flat angles P-C4'-P energy: -104.230 tors. eta vs tors. theta energy: -166.274 Dist. restrs. and SS energy: 13.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1899.294410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.294410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.493329 (E_RNA) where: Base-Base interactions energy: -1295.125 where: short stacking energy: -510.741 Base-Backbone interact. energy: -4.622 local terms energy: -632.746371 where: bonds (distance) C4'-P energy: -140.923 bonds (distance) P-C4' energy: -121.685 flat angles C4'-P-C4' energy: -162.468 flat angles P-C4'-P energy: -76.893 tors. eta vs tors. theta energy: -130.777 Dist. restrs. and SS energy: 33.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -3225.448538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3225.448538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.651083 (E_RNA) where: Base-Base interactions energy: -2227.256 where: short stacking energy: -891.913 Base-Backbone interact. energy: -2.962 local terms energy: -998.433272 where: bonds (distance) C4'-P energy: -171.711 bonds (distance) P-C4' energy: -199.549 flat angles C4'-P-C4' energy: -206.993 flat angles P-C4'-P energy: -135.997 tors. eta vs tors. theta energy: -284.184 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -3072.465980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.465980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.117454 (E_RNA) where: Base-Base interactions energy: -2104.047 where: short stacking energy: -864.276 Base-Backbone interact. energy: -2.948 local terms energy: -970.121988 where: bonds (distance) C4'-P energy: -190.960 bonds (distance) P-C4' energy: -163.566 flat angles C4'-P-C4' energy: -200.538 flat angles P-C4'-P energy: -140.512 tors. eta vs tors. theta energy: -274.546 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. 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: -2950.546563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.546563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.627355 (E_RNA) where: Base-Base interactions energy: -2041.050 where: short stacking energy: -832.731 Base-Backbone interact. energy: -2.535 local terms energy: -913.041884 where: bonds (distance) C4'-P energy: -182.675 bonds (distance) P-C4' energy: -173.729 flat angles C4'-P-C4' energy: -187.615 flat angles P-C4'-P energy: -120.627 tors. eta vs tors. theta energy: -248.396 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2802.232318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.232318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.678202 (E_RNA) where: Base-Base interactions energy: -1909.510 where: short stacking energy: -817.106 Base-Backbone interact. energy: 0.326 local terms energy: -899.494484 where: bonds (distance) C4'-P energy: -165.725 bonds (distance) P-C4' energy: -159.673 flat angles C4'-P-C4' energy: -202.519 flat angles P-C4'-P energy: -122.539 tors. eta vs tors. theta energy: -249.039 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2679.362856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.362856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.708565 (E_RNA) where: Base-Base interactions energy: -1867.622 where: short stacking energy: -744.021 Base-Backbone interact. energy: -3.880 local terms energy: -816.206783 where: bonds (distance) C4'-P energy: -160.998 bonds (distance) P-C4' energy: -146.027 flat angles C4'-P-C4' energy: -176.292 flat angles P-C4'-P energy: -105.347 tors. eta vs tors. theta energy: -227.542 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2523.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.651694 (E_RNA) where: Base-Base interactions energy: -1690.721 where: short stacking energy: -701.412 Base-Backbone interact. energy: -2.885 local terms energy: -834.045457 where: bonds (distance) C4'-P energy: -157.085 bonds (distance) P-C4' energy: -153.148 flat angles C4'-P-C4' energy: -186.612 flat angles P-C4'-P energy: -112.249 tors. eta vs tors. theta energy: -224.951 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2359.427475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.427475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.218337 (E_RNA) where: Base-Base interactions energy: -1609.249 where: short stacking energy: -636.910 Base-Backbone interact. energy: -1.896 local terms energy: -759.073686 where: bonds (distance) C4'-P energy: -169.014 bonds (distance) P-C4' energy: -153.913 flat angles C4'-P-C4' energy: -176.527 flat angles P-C4'-P energy: -89.977 tors. eta vs tors. theta energy: -169.643 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2225.528323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.528323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.842110 (E_RNA) where: Base-Base interactions energy: -1502.238 where: short stacking energy: -616.557 Base-Backbone interact. energy: 3.504 local terms energy: -745.108208 where: bonds (distance) C4'-P energy: -165.688 bonds (distance) P-C4' energy: -154.910 flat angles C4'-P-C4' energy: -154.654 flat angles P-C4'-P energy: -97.471 tors. eta vs tors. theta energy: -172.385 Dist. restrs. and SS energy: 18.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2188.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.160559 (E_RNA) where: Base-Base interactions energy: -1487.982 where: short stacking energy: -600.864 Base-Backbone interact. energy: -0.085 local terms energy: -723.093697 where: bonds (distance) C4'-P energy: -157.147 bonds (distance) P-C4' energy: -146.324 flat angles C4'-P-C4' energy: -158.649 flat angles P-C4'-P energy: -95.804 tors. eta vs tors. theta energy: -165.169 Dist. restrs. and SS energy: 22.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1926.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.403642 (E_RNA) where: Base-Base interactions energy: -1316.745 where: short stacking energy: -526.686 Base-Backbone interact. energy: 0.461 local terms energy: -638.118736 where: bonds (distance) C4'-P energy: -129.617 bonds (distance) P-C4' energy: -144.611 flat angles C4'-P-C4' energy: -123.851 flat angles P-C4'-P energy: -104.781 tors. eta vs tors. theta energy: -135.259 Dist. restrs. and SS energy: 27.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -3280.109453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.067879 (E_RNA) where: Base-Base interactions energy: -2272.667 where: short stacking energy: -951.336 Base-Backbone interact. energy: -1.218 local terms energy: -1009.182755 where: bonds (distance) C4'-P energy: -173.565 bonds (distance) P-C4' energy: -182.251 flat angles C4'-P-C4' energy: -217.737 flat angles P-C4'-P energy: -142.545 tors. eta vs tors. theta energy: -293.085 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -3089.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.710022 (E_RNA) where: Base-Base interactions energy: -2129.138 where: short stacking energy: -873.915 Base-Backbone interact. energy: 0.186 local terms energy: -966.757386 where: bonds (distance) C4'-P energy: -169.086 bonds (distance) P-C4' energy: -188.956 flat angles C4'-P-C4' energy: -193.609 flat angles P-C4'-P energy: -131.977 tors. eta vs tors. theta energy: -283.130 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2962.904115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.904115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.811759 (E_RNA) where: Base-Base interactions energy: -2027.146 where: short stacking energy: -851.964 Base-Backbone interact. energy: -2.306 local terms energy: -939.359906 where: bonds (distance) C4'-P energy: -145.412 bonds (distance) P-C4' energy: -191.828 flat angles C4'-P-C4' energy: -204.657 flat angles P-C4'-P energy: -128.714 tors. eta vs tors. theta energy: -268.749 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2771.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.099903 (E_RNA) where: Base-Base interactions energy: -1902.664 where: short stacking energy: -795.582 Base-Backbone interact. energy: -0.105 local terms energy: -872.330487 where: bonds (distance) C4'-P energy: -165.086 bonds (distance) P-C4' energy: -178.409 flat angles C4'-P-C4' energy: -179.883 flat angles P-C4'-P energy: -100.080 tors. eta vs tors. theta energy: -248.873 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2648.055923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.055923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.585722 (E_RNA) where: Base-Base interactions energy: -1849.077 where: short stacking energy: -726.584 Base-Backbone interact. energy: -3.167 local terms energy: -801.341840 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -158.887 flat angles C4'-P-C4' energy: -183.581 flat angles P-C4'-P energy: -107.626 tors. eta vs tors. theta energy: -206.180 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2534.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.005452 (E_RNA) where: Base-Base interactions energy: -1736.053 where: short stacking energy: -718.740 Base-Backbone interact. energy: 0.185 local terms energy: -803.137646 where: bonds (distance) C4'-P energy: -158.970 bonds (distance) P-C4' energy: -144.488 flat angles C4'-P-C4' energy: -173.000 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -209.630 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2406.403037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.403037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.968593 (E_RNA) where: Base-Base interactions energy: -1658.144 where: short stacking energy: -679.961 Base-Backbone interact. energy: -0.518 local terms energy: -758.307303 where: bonds (distance) C4'-P energy: -135.321 bonds (distance) P-C4' energy: -151.666 flat angles C4'-P-C4' energy: -168.477 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -207.358 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2207.864493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.249494 (E_RNA) where: Base-Base interactions energy: -1518.201 where: short stacking energy: -613.514 Base-Backbone interact. energy: 4.428 local terms energy: -705.476567 where: bonds (distance) C4'-P energy: -120.639 bonds (distance) P-C4' energy: -133.159 flat angles C4'-P-C4' energy: -173.086 flat angles P-C4'-P energy: -103.270 tors. eta vs tors. theta energy: -175.322 Dist. restrs. and SS energy: 11.385 (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: 137 Temperature: 1.300000 Total energy: -2154.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.899856 (E_RNA) where: Base-Base interactions energy: -1469.378 where: short stacking energy: -610.116 Base-Backbone interact. energy: 4.123 local terms energy: -703.645689 where: bonds (distance) C4'-P energy: -113.810 bonds (distance) P-C4' energy: -163.814 flat angles C4'-P-C4' energy: -151.705 flat angles P-C4'-P energy: -81.898 tors. eta vs tors. theta energy: -192.419 Dist. restrs. and SS energy: 14.546 (S_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: 137 Temperature: 1.350000 Total energy: -1889.346325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.346325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.393923 (E_RNA) where: Base-Base interactions energy: -1276.701 where: short stacking energy: -516.104 Base-Backbone interact. energy: 6.593 local terms energy: -639.286574 where: bonds (distance) C4'-P energy: -126.264 bonds (distance) P-C4' energy: -146.179 flat angles C4'-P-C4' energy: -124.756 flat angles P-C4'-P energy: -93.227 tors. eta vs tors. theta energy: -148.861 Dist. restrs. and SS energy: 20.048 (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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -3258.795375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.795375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.659809 (E_RNA) where: Base-Base interactions energy: -2224.854 where: short stacking energy: -892.353 Base-Backbone interact. energy: -1.565 local terms energy: -1035.241288 where: bonds (distance) C4'-P energy: -207.160 bonds (distance) P-C4' energy: -188.032 flat angles C4'-P-C4' energy: -217.362 flat angles P-C4'-P energy: -136.754 tors. eta vs tors. theta energy: -285.932 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -3089.129035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.129035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.160609 (E_RNA) where: Base-Base interactions energy: -2127.820 where: short stacking energy: -874.221 Base-Backbone interact. energy: -0.869 local terms energy: -964.471642 where: bonds (distance) C4'-P energy: -172.445 bonds (distance) P-C4' energy: -184.949 flat angles C4'-P-C4' energy: -205.603 flat angles P-C4'-P energy: -130.960 tors. eta vs tors. theta energy: -270.515 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2945.369329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.369329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.284325 (E_RNA) where: Base-Base interactions energy: -2014.404 where: short stacking energy: -837.835 Base-Backbone interact. energy: -1.814 local terms energy: -934.066648 where: bonds (distance) C4'-P energy: -170.790 bonds (distance) P-C4' energy: -173.093 flat angles C4'-P-C4' energy: -183.980 flat angles P-C4'-P energy: -153.669 tors. eta vs tors. theta energy: -252.535 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2800.360768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.360768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.430704 (E_RNA) where: Base-Base interactions energy: -1883.685 where: short stacking energy: -781.927 Base-Backbone interact. energy: -2.449 local terms energy: -920.296746 where: bonds (distance) C4'-P energy: -168.544 bonds (distance) P-C4' energy: -182.271 flat angles C4'-P-C4' energy: -203.038 flat angles P-C4'-P energy: -129.281 tors. eta vs tors. theta energy: -237.163 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2587.284989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.284989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.265136 (E_RNA) where: Base-Base interactions energy: -1781.837 where: short stacking energy: -703.754 Base-Backbone interact. energy: -2.770 local terms energy: -819.658254 where: bonds (distance) C4'-P energy: -159.864 bonds (distance) P-C4' energy: -150.054 flat angles C4'-P-C4' energy: -180.577 flat angles P-C4'-P energy: -109.024 tors. eta vs tors. theta energy: -220.139 Dist. restrs. and SS energy: 16.980 (S_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: 138 Temperature: 1.150000 Total energy: -2539.405621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.405621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.211923 (E_RNA) where: Base-Base interactions energy: -1727.611 where: short stacking energy: -696.879 Base-Backbone interact. energy: -3.860 local terms energy: -811.740561 where: bonds (distance) C4'-P energy: -145.695 bonds (distance) P-C4' energy: -178.615 flat angles C4'-P-C4' energy: -176.464 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -214.012 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2431.526494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.526494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.028492 (E_RNA) where: Base-Base interactions energy: -1650.149 where: short stacking energy: -670.197 Base-Backbone interact. energy: 3.939 local terms energy: -792.818426 where: bonds (distance) C4'-P energy: -164.967 bonds (distance) P-C4' energy: -149.642 flat angles C4'-P-C4' energy: -176.043 flat angles P-C4'-P energy: -92.505 tors. eta vs tors. theta energy: -209.661 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2247.442706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.442706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.030694 (E_RNA) where: Base-Base interactions energy: -1536.148 where: short stacking energy: -613.638 Base-Backbone interact. energy: 1.574 local terms energy: -725.456689 where: bonds (distance) C4'-P energy: -144.513 bonds (distance) P-C4' energy: -144.761 flat angles C4'-P-C4' energy: -165.045 flat angles P-C4'-P energy: -107.795 tors. eta vs tors. theta energy: -163.343 Dist. restrs. and SS energy: 12.588 (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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2133.435405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.435405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.458903 (E_RNA) where: Base-Base interactions energy: -1462.359 where: short stacking energy: -572.643 Base-Backbone interact. energy: -3.361 local terms energy: -681.739416 where: bonds (distance) C4'-P energy: -132.388 bonds (distance) P-C4' energy: -153.700 flat angles C4'-P-C4' energy: -148.723 flat angles P-C4'-P energy: -85.705 tors. eta vs tors. theta energy: -161.222 Dist. restrs. and SS energy: 14.023 (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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1879.193060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.531372 (E_RNA) where: Base-Base interactions energy: -1268.377 where: short stacking energy: -505.708 Base-Backbone interact. energy: -1.472 local terms energy: -630.682412 where: bonds (distance) C4'-P energy: -141.330 bonds (distance) P-C4' energy: -141.283 flat angles C4'-P-C4' energy: -124.433 flat angles P-C4'-P energy: -98.461 tors. eta vs tors. theta energy: -125.175 Dist. restrs. and SS energy: 21.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -3245.238416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3245.238416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3250.912970 (E_RNA) where: Base-Base interactions energy: -2221.937 where: short stacking energy: -902.508 Base-Backbone interact. energy: -2.017 local terms energy: -1026.958958 where: bonds (distance) C4'-P energy: -180.031 bonds (distance) P-C4' energy: -199.509 flat angles C4'-P-C4' energy: -226.258 flat angles P-C4'-P energy: -134.593 tors. eta vs tors. theta energy: -286.568 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -3125.211110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.211110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.608788 (E_RNA) where: Base-Base interactions energy: -2151.646 where: short stacking energy: -906.024 Base-Backbone interact. energy: -3.101 local terms energy: -974.861208 where: bonds (distance) C4'-P energy: -173.794 bonds (distance) P-C4' energy: -172.424 flat angles C4'-P-C4' energy: -201.338 flat angles P-C4'-P energy: -133.920 tors. eta vs tors. theta energy: -293.385 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2924.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.316742 (E_RNA) where: Base-Base interactions energy: -2001.391 where: short stacking energy: -845.671 Base-Backbone interact. energy: -1.699 local terms energy: -927.226592 where: bonds (distance) C4'-P energy: -160.498 bonds (distance) P-C4' energy: -175.508 flat angles C4'-P-C4' energy: -184.761 flat angles P-C4'-P energy: -140.213 tors. eta vs tors. theta energy: -266.248 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2809.354440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.874377 (E_RNA) where: Base-Base interactions energy: -1915.893 where: short stacking energy: -811.078 Base-Backbone interact. energy: -0.740 local terms energy: -901.240869 where: bonds (distance) C4'-P energy: -171.268 bonds (distance) P-C4' energy: -172.303 flat angles C4'-P-C4' energy: -192.952 flat angles P-C4'-P energy: -119.975 tors. eta vs tors. theta energy: -244.745 Dist. restrs. and SS energy: 8.520 (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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2604.973741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.973741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.431899 (E_RNA) where: Base-Base interactions energy: -1800.674 where: short stacking energy: -746.298 Base-Backbone interact. energy: -3.618 local terms energy: -816.140106 where: bonds (distance) C4'-P energy: -162.143 bonds (distance) P-C4' energy: -152.006 flat angles C4'-P-C4' energy: -182.796 flat angles P-C4'-P energy: -102.848 tors. eta vs tors. theta energy: -216.347 Dist. restrs. and SS energy: 15.458 (S_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: 139 Temperature: 1.150000 Total energy: -2522.829797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.829797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.359455 (E_RNA) where: Base-Base interactions energy: -1709.082 where: short stacking energy: -720.793 Base-Backbone interact. energy: -2.559 local terms energy: -814.718176 where: bonds (distance) C4'-P energy: -155.454 bonds (distance) P-C4' energy: -148.313 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -121.024 tors. eta vs tors. theta energy: -213.713 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2422.862617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.862617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.620339 (E_RNA) where: Base-Base interactions energy: -1623.539 where: short stacking energy: -671.313 Base-Backbone interact. energy: 3.553 local terms energy: -819.634968 where: bonds (distance) C4'-P energy: -145.150 bonds (distance) P-C4' energy: -178.295 flat angles C4'-P-C4' energy: -169.856 flat angles P-C4'-P energy: -126.687 tors. eta vs tors. theta energy: -199.647 Dist. restrs. and SS energy: 16.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2307.996464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.996464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.160793 (E_RNA) where: Base-Base interactions energy: -1576.030 where: short stacking energy: -643.330 Base-Backbone interact. energy: -0.702 local terms energy: -737.428351 where: bonds (distance) C4'-P energy: -135.809 bonds (distance) P-C4' energy: -127.049 flat angles C4'-P-C4' energy: -158.238 flat angles P-C4'-P energy: -109.621 tors. eta vs tors. theta energy: -206.712 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2079.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.833648 (E_RNA) where: Base-Base interactions energy: -1398.139 where: short stacking energy: -564.813 Base-Backbone interact. energy: -3.934 local terms energy: -710.761197 where: bonds (distance) C4'-P energy: -131.131 bonds (distance) P-C4' energy: -141.523 flat angles C4'-P-C4' energy: -160.380 flat angles P-C4'-P energy: -117.596 tors. eta vs tors. theta energy: -160.130 Dist. restrs. and SS energy: 33.802 (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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1913.192975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.192975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.235128 (E_RNA) where: Base-Base interactions energy: -1286.321 where: short stacking energy: -500.709 Base-Backbone interact. energy: 5.615 local terms energy: -652.528488 where: bonds (distance) C4'-P energy: -123.614 bonds (distance) P-C4' energy: -149.014 flat angles C4'-P-C4' energy: -161.866 flat angles P-C4'-P energy: -96.782 tors. eta vs tors. theta energy: -121.252 Dist. restrs. and SS energy: 20.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -3252.637734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.637734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.928267 (E_RNA) where: Base-Base interactions energy: -2251.846 where: short stacking energy: -918.957 Base-Backbone interact. energy: -1.390 local terms energy: -1005.691988 where: bonds (distance) C4'-P energy: -175.140 bonds (distance) P-C4' energy: -183.593 flat angles C4'-P-C4' energy: -214.360 flat angles P-C4'-P energy: -146.716 tors. eta vs tors. theta energy: -285.884 Dist. restrs. and SS energy: 6.291 (S_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: 140 Temperature: 0.950000 Total energy: -3070.480802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.609199 (E_RNA) where: Base-Base interactions energy: -2116.462 where: short stacking energy: -896.864 Base-Backbone interact. energy: 3.367 local terms energy: -961.513796 where: bonds (distance) C4'-P energy: -170.227 bonds (distance) P-C4' energy: -173.085 flat angles C4'-P-C4' energy: -202.158 flat angles P-C4'-P energy: -131.242 tors. eta vs tors. theta energy: -284.802 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2910.338366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.338366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.864304 (E_RNA) where: Base-Base interactions energy: -1995.270 where: short stacking energy: -819.781 Base-Backbone interact. energy: -3.591 local terms energy: -915.003499 where: bonds (distance) C4'-P energy: -150.308 bonds (distance) P-C4' energy: -181.132 flat angles C4'-P-C4' energy: -185.745 flat angles P-C4'-P energy: -137.405 tors. eta vs tors. theta energy: -260.412 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2774.959972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.959972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.382643 (E_RNA) where: Base-Base interactions energy: -1878.729 where: short stacking energy: -767.875 Base-Backbone interact. energy: 0.311 local terms energy: -901.964586 where: bonds (distance) C4'-P energy: -158.287 bonds (distance) P-C4' energy: -175.115 flat angles C4'-P-C4' energy: -191.893 flat angles P-C4'-P energy: -131.569 tors. eta vs tors. theta energy: -245.101 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2631.708035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.708035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.970811 (E_RNA) where: Base-Base interactions energy: -1789.835 where: short stacking energy: -738.416 Base-Backbone interact. energy: -2.435 local terms energy: -855.701455 where: bonds (distance) C4'-P energy: -158.546 bonds (distance) P-C4' energy: -158.523 flat angles C4'-P-C4' energy: -188.946 flat angles P-C4'-P energy: -122.102 tors. eta vs tors. theta energy: -227.585 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2543.870996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.870996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.913570 (E_RNA) where: Base-Base interactions energy: -1735.800 where: short stacking energy: -709.164 Base-Backbone interact. energy: 0.494 local terms energy: -813.607802 where: bonds (distance) C4'-P energy: -140.794 bonds (distance) P-C4' energy: -166.928 flat angles C4'-P-C4' energy: -189.983 flat angles P-C4'-P energy: -99.961 tors. eta vs tors. theta energy: -215.942 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2486.983235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.983235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.983286 (E_RNA) where: Base-Base interactions energy: -1696.992 where: short stacking energy: -695.119 Base-Backbone interact. energy: -4.358 local terms energy: -796.632837 where: bonds (distance) C4'-P energy: -147.876 bonds (distance) P-C4' energy: -153.508 flat angles C4'-P-C4' energy: -162.670 flat angles P-C4'-P energy: -119.601 tors. eta vs tors. theta energy: -212.977 Dist. restrs. and SS energy: 11.000 (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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2253.381816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.381816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.302554 (E_RNA) where: Base-Base interactions energy: -1524.252 where: short stacking energy: -638.017 Base-Backbone interact. energy: 1.640 local terms energy: -746.690824 where: bonds (distance) C4'-P energy: -129.163 bonds (distance) P-C4' energy: -133.657 flat angles C4'-P-C4' energy: -185.345 flat angles P-C4'-P energy: -103.564 tors. eta vs tors. theta energy: -194.962 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2035.463398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.463398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.499582 (E_RNA) where: Base-Base interactions energy: -1370.344 where: short stacking energy: -538.183 Base-Backbone interact. energy: -1.154 local terms energy: -676.001446 where: bonds (distance) C4'-P energy: -111.472 bonds (distance) P-C4' energy: -158.424 flat angles C4'-P-C4' energy: -138.770 flat angles P-C4'-P energy: -102.328 tors. eta vs tors. theta energy: -165.007 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -2021.239783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.239783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.257886 (E_RNA) where: Base-Base interactions energy: -1396.714 where: short stacking energy: -548.445 Base-Backbone interact. energy: -3.515 local terms energy: -633.029117 where: bonds (distance) C4'-P energy: -100.666 bonds (distance) P-C4' energy: -132.061 flat angles C4'-P-C4' energy: -160.329 flat angles P-C4'-P energy: -87.584 tors. eta vs tors. theta energy: -152.389 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -3242.228690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3242.228690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.241923 (E_RNA) where: Base-Base interactions energy: -2236.807 where: short stacking energy: -920.475 Base-Backbone interact. energy: 2.838 local terms energy: -1012.272978 where: bonds (distance) C4'-P energy: -175.008 bonds (distance) P-C4' energy: -199.560 flat angles C4'-P-C4' energy: -210.862 flat angles P-C4'-P energy: -142.679 tors. eta vs tors. theta energy: -284.164 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -3051.638826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.638826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.912646 (E_RNA) where: Base-Base interactions energy: -2069.892 where: short stacking energy: -862.908 Base-Backbone interact. energy: -4.126 local terms energy: -983.893711 where: bonds (distance) C4'-P energy: -185.704 bonds (distance) P-C4' energy: -183.270 flat angles C4'-P-C4' energy: -214.055 flat angles P-C4'-P energy: -127.059 tors. eta vs tors. theta energy: -273.806 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2921.239187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.239187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.870360 (E_RNA) where: Base-Base interactions energy: -1998.180 where: short stacking energy: -828.217 Base-Backbone interact. energy: -3.214 local terms energy: -924.476674 where: bonds (distance) C4'-P energy: -181.784 bonds (distance) P-C4' energy: -158.553 flat angles C4'-P-C4' energy: -198.808 flat angles P-C4'-P energy: -130.225 tors. eta vs tors. theta energy: -255.106 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2756.406684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.509177 (E_RNA) where: Base-Base interactions energy: -1875.695 where: short stacking energy: -794.654 Base-Backbone interact. energy: -0.510 local terms energy: -887.304466 where: bonds (distance) C4'-P energy: -156.184 bonds (distance) P-C4' energy: -161.719 flat angles C4'-P-C4' energy: -191.256 flat angles P-C4'-P energy: -128.920 tors. eta vs tors. theta energy: -249.225 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2573.598813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.598813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.358944 (E_RNA) where: Base-Base interactions energy: -1733.973 where: short stacking energy: -700.568 Base-Backbone interact. energy: -4.782 local terms energy: -846.604533 where: bonds (distance) C4'-P energy: -164.634 bonds (distance) P-C4' energy: -174.896 flat angles C4'-P-C4' energy: -169.536 flat angles P-C4'-P energy: -124.487 tors. eta vs tors. theta energy: -213.052 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2611.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.955305 (E_RNA) where: Base-Base interactions energy: -1783.035 where: short stacking energy: -758.960 Base-Backbone interact. energy: -2.290 local terms energy: -831.630173 where: bonds (distance) C4'-P energy: -130.862 bonds (distance) P-C4' energy: -162.833 flat angles C4'-P-C4' energy: -182.702 flat angles P-C4'-P energy: -122.521 tors. eta vs tors. theta energy: -232.712 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2436.637655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.637655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.356483 (E_RNA) where: Base-Base interactions energy: -1636.696 where: short stacking energy: -691.749 Base-Backbone interact. energy: 3.819 local terms energy: -822.479861 where: bonds (distance) C4'-P energy: -150.888 bonds (distance) P-C4' energy: -158.191 flat angles C4'-P-C4' energy: -181.004 flat angles P-C4'-P energy: -118.663 tors. eta vs tors. theta energy: -213.733 Dist. restrs. and SS energy: 18.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2269.748015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.748015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.220860 (E_RNA) where: Base-Base interactions energy: -1534.145 where: short stacking energy: -605.680 Base-Backbone interact. energy: 3.614 local terms energy: -758.690184 where: bonds (distance) C4'-P energy: -140.280 bonds (distance) P-C4' energy: -188.507 flat angles C4'-P-C4' energy: -163.586 flat angles P-C4'-P energy: -97.019 tors. eta vs tors. theta energy: -169.299 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2109.967908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.967908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.624560 (E_RNA) where: Base-Base interactions energy: -1427.489 where: short stacking energy: -565.071 Base-Backbone interact. energy: -3.655 local terms energy: -689.481230 where: bonds (distance) C4'-P energy: -140.078 bonds (distance) P-C4' energy: -155.104 flat angles C4'-P-C4' energy: -159.059 flat angles P-C4'-P energy: -78.147 tors. eta vs tors. theta energy: -157.092 Dist. restrs. and SS energy: 10.657 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -2034.248400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.248400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.330936 (E_RNA) where: Base-Base interactions energy: -1388.999 where: short stacking energy: -560.446 Base-Backbone interact. energy: 3.079 local terms energy: -671.411140 where: bonds (distance) C4'-P energy: -140.031 bonds (distance) P-C4' energy: -144.311 flat angles C4'-P-C4' energy: -143.789 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -146.308 Dist. restrs. and SS energy: 23.083 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -3248.174937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.174937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.506515 (E_RNA) where: Base-Base interactions energy: -2215.215 where: short stacking energy: -911.353 Base-Backbone interact. energy: -0.768 local terms energy: -1037.523391 where: bonds (distance) C4'-P energy: -190.119 bonds (distance) P-C4' energy: -189.005 flat angles C4'-P-C4' energy: -216.101 flat angles P-C4'-P energy: -149.453 tors. eta vs tors. theta energy: -292.845 Dist. restrs. and SS energy: 5.332 (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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -3076.891362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.891362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.937664 (E_RNA) where: Base-Base interactions energy: -2108.786 where: short stacking energy: -866.195 Base-Backbone interact. energy: 1.359 local terms energy: -975.510522 where: bonds (distance) C4'-P energy: -185.871 bonds (distance) P-C4' energy: -181.880 flat angles C4'-P-C4' energy: -209.768 flat angles P-C4'-P energy: -126.488 tors. eta vs tors. theta energy: -271.504 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2939.541840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.541840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.291301 (E_RNA) where: Base-Base interactions energy: -2028.546 where: short stacking energy: -796.016 Base-Backbone interact. energy: -1.763 local terms energy: -917.981872 where: bonds (distance) C4'-P energy: -160.563 bonds (distance) P-C4' energy: -176.680 flat angles C4'-P-C4' energy: -195.131 flat angles P-C4'-P energy: -132.569 tors. eta vs tors. theta energy: -253.040 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2799.104773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.104773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.903246 (E_RNA) where: Base-Base interactions energy: -1897.786 where: short stacking energy: -808.716 Base-Backbone interact. energy: 0.556 local terms energy: -909.673077 where: bonds (distance) C4'-P energy: -153.533 bonds (distance) P-C4' energy: -175.376 flat angles C4'-P-C4' energy: -190.968 flat angles P-C4'-P energy: -135.933 tors. eta vs tors. theta energy: -253.862 Dist. restrs. and SS energy: 7.798 (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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2715.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.634071 (E_RNA) where: Base-Base interactions energy: -1825.347 where: short stacking energy: -767.115 Base-Backbone interact. energy: 3.480 local terms energy: -898.766829 where: bonds (distance) C4'-P energy: -170.704 bonds (distance) P-C4' energy: -161.237 flat angles C4'-P-C4' energy: -191.708 flat angles P-C4'-P energy: -129.729 tors. eta vs tors. theta energy: -245.389 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2464.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.281613 (E_RNA) where: Base-Base interactions energy: -1686.898 where: short stacking energy: -719.841 Base-Backbone interact. energy: -1.871 local terms energy: -797.512600 where: bonds (distance) C4'-P energy: -151.383 bonds (distance) P-C4' energy: -171.376 flat angles C4'-P-C4' energy: -175.813 flat angles P-C4'-P energy: -96.634 tors. eta vs tors. theta energy: -202.306 Dist. restrs. and SS energy: 21.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2416.337922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.337922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.483154 (E_RNA) where: Base-Base interactions energy: -1610.987 where: short stacking energy: -673.751 Base-Backbone interact. energy: -0.261 local terms energy: -824.235589 where: bonds (distance) C4'-P energy: -164.722 bonds (distance) P-C4' energy: -157.985 flat angles C4'-P-C4' energy: -176.547 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -212.523 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2322.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.723571 (E_RNA) where: Base-Base interactions energy: -1575.770 where: short stacking energy: -662.145 Base-Backbone interact. energy: 2.211 local terms energy: -765.164137 where: bonds (distance) C4'-P energy: -140.791 bonds (distance) P-C4' energy: -125.544 flat angles C4'-P-C4' energy: -175.844 flat angles P-C4'-P energy: -115.416 tors. eta vs tors. theta energy: -207.570 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2134.589988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.589988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.581737 (E_RNA) where: Base-Base interactions energy: -1458.347 where: short stacking energy: -571.281 Base-Backbone interact. energy: -2.121 local terms energy: -686.113328 where: bonds (distance) C4'-P energy: -130.542 bonds (distance) P-C4' energy: -152.817 flat angles C4'-P-C4' energy: -147.262 flat angles P-C4'-P energy: -104.614 tors. eta vs tors. theta energy: -150.878 Dist. restrs. and SS energy: 11.992 (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: 142 Temperature: 1.350000 Total energy: -1998.153905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.153905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.747404 (E_RNA) where: Base-Base interactions energy: -1351.665 where: short stacking energy: -561.455 Base-Backbone interact. energy: -1.943 local terms energy: -661.139899 where: bonds (distance) C4'-P energy: -139.901 bonds (distance) P-C4' energy: -132.949 flat angles C4'-P-C4' energy: -138.012 flat angles P-C4'-P energy: -98.578 tors. eta vs tors. theta energy: -151.700 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -3251.160103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.160103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.359872 (E_RNA) where: Base-Base interactions energy: -2219.508 where: short stacking energy: -875.324 Base-Backbone interact. energy: -0.237 local terms energy: -1038.615215 where: bonds (distance) C4'-P energy: -180.737 bonds (distance) P-C4' energy: -190.608 flat angles C4'-P-C4' energy: -217.000 flat angles P-C4'-P energy: -167.351 tors. eta vs tors. theta energy: -282.920 Dist. restrs. and SS energy: 7.200 (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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -3103.460436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.460436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.882504 (E_RNA) where: Base-Base interactions energy: -2124.817 where: short stacking energy: -879.097 Base-Backbone interact. energy: -3.576 local terms energy: -981.489632 where: bonds (distance) C4'-P energy: -173.455 bonds (distance) P-C4' energy: -186.894 flat angles C4'-P-C4' energy: -199.601 flat angles P-C4'-P energy: -138.706 tors. eta vs tors. theta energy: -282.833 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2999.291419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.291419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.538947 (E_RNA) where: Base-Base interactions energy: -2029.572 where: short stacking energy: -857.205 Base-Backbone interact. energy: -2.505 local terms energy: -970.461600 where: bonds (distance) C4'-P energy: -170.631 bonds (distance) P-C4' energy: -176.198 flat angles C4'-P-C4' energy: -210.583 flat angles P-C4'-P energy: -151.086 tors. eta vs tors. theta energy: -261.964 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2780.231954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.231954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.054542 (E_RNA) where: Base-Base interactions energy: -1906.093 where: short stacking energy: -808.933 Base-Backbone interact. energy: -2.326 local terms energy: -878.635351 where: bonds (distance) C4'-P energy: -158.405 bonds (distance) P-C4' energy: -169.718 flat angles C4'-P-C4' energy: -178.814 flat angles P-C4'-P energy: -110.109 tors. eta vs tors. theta energy: -261.590 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2758.403644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.403644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.453311 (E_RNA) where: Base-Base interactions energy: -1845.973 where: short stacking energy: -798.339 Base-Backbone interact. energy: -1.910 local terms energy: -913.570513 where: bonds (distance) C4'-P energy: -148.812 bonds (distance) P-C4' energy: -174.615 flat angles C4'-P-C4' energy: -204.349 flat angles P-C4'-P energy: -118.298 tors. eta vs tors. theta energy: -267.497 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: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2571.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.633497 (E_RNA) where: Base-Base interactions energy: -1748.032 where: short stacking energy: -755.515 Base-Backbone interact. energy: -0.245 local terms energy: -835.356744 where: bonds (distance) C4'-P energy: -162.721 bonds (distance) P-C4' energy: -158.971 flat angles C4'-P-C4' energy: -168.817 flat angles P-C4'-P energy: -101.750 tors. eta vs tors. theta energy: -243.097 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2367.958960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.431519 (E_RNA) where: Base-Base interactions energy: -1590.953 where: short stacking energy: -638.954 Base-Backbone interact. energy: -2.669 local terms energy: -797.808800 where: bonds (distance) C4'-P energy: -157.551 bonds (distance) P-C4' energy: -165.884 flat angles C4'-P-C4' energy: -165.813 flat angles P-C4'-P energy: -117.797 tors. eta vs tors. theta energy: -190.763 Dist. restrs. and SS energy: 23.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2280.661583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.661583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.776190 (E_RNA) where: Base-Base interactions energy: -1568.042 where: short stacking energy: -636.607 Base-Backbone interact. energy: 2.532 local terms energy: -723.266205 where: bonds (distance) C4'-P energy: -125.551 bonds (distance) P-C4' energy: -169.825 flat angles C4'-P-C4' energy: -154.647 flat angles P-C4'-P energy: -98.248 tors. eta vs tors. theta energy: -174.996 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2132.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.032344 (E_RNA) where: Base-Base interactions energy: -1419.543 where: short stacking energy: -578.772 Base-Backbone interact. energy: -1.915 local terms energy: -724.574391 where: bonds (distance) C4'-P energy: -132.958 bonds (distance) P-C4' energy: -152.355 flat angles C4'-P-C4' energy: -162.656 flat angles P-C4'-P energy: -102.807 tors. eta vs tors. theta energy: -173.798 Dist. restrs. and SS energy: 13.328 (S_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: -2002.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.455868 (E_RNA) where: Base-Base interactions energy: -1378.731 where: short stacking energy: -545.041 Base-Backbone interact. energy: -0.820 local terms energy: -644.904915 where: bonds (distance) C4'-P energy: -128.005 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -132.708 flat angles P-C4'-P energy: -88.769 tors. eta vs tors. theta energy: -155.171 Dist. restrs. and SS energy: 22.141 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -3265.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.169114 (E_RNA) where: Base-Base interactions energy: -2243.891 where: short stacking energy: -914.362 Base-Backbone interact. energy: -0.675 local terms energy: -1025.602568 where: bonds (distance) C4'-P energy: -187.094 bonds (distance) P-C4' energy: -178.205 flat angles C4'-P-C4' energy: -222.355 flat angles P-C4'-P energy: -147.210 tors. eta vs tors. theta energy: -290.738 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -3104.182220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.182220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.260191 (E_RNA) where: Base-Base interactions energy: -2136.782 where: short stacking energy: -863.768 Base-Backbone interact. energy: 0.577 local terms energy: -971.055414 where: bonds (distance) C4'-P energy: -170.406 bonds (distance) P-C4' energy: -188.880 flat angles C4'-P-C4' energy: -206.189 flat angles P-C4'-P energy: -140.361 tors. eta vs tors. theta energy: -265.219 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -3008.901508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.901508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.324099 (E_RNA) where: Base-Base interactions energy: -2109.982 where: short stacking energy: -875.229 Base-Backbone interact. energy: -3.478 local terms energy: -899.863618 where: bonds (distance) C4'-P energy: -159.302 bonds (distance) P-C4' energy: -169.566 flat angles C4'-P-C4' energy: -183.873 flat angles P-C4'-P energy: -119.018 tors. eta vs tors. theta energy: -268.105 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2733.531904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.531904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.498922 (E_RNA) where: Base-Base interactions energy: -1824.284 where: short stacking energy: -771.343 Base-Backbone interact. energy: -0.188 local terms energy: -922.026688 where: bonds (distance) C4'-P energy: -170.603 bonds (distance) P-C4' energy: -183.034 flat angles C4'-P-C4' energy: -198.026 flat angles P-C4'-P energy: -130.404 tors. eta vs tors. theta energy: -239.960 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2742.972797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.972797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.809625 (E_RNA) where: Base-Base interactions energy: -1882.633 where: short stacking energy: -769.130 Base-Backbone interact. energy: -0.474 local terms energy: -864.703451 where: bonds (distance) C4'-P energy: -151.856 bonds (distance) P-C4' energy: -162.992 flat angles C4'-P-C4' energy: -197.356 flat angles P-C4'-P energy: -115.513 tors. eta vs tors. theta energy: -236.988 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: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2526.452191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.452191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.425662 (E_RNA) where: Base-Base interactions energy: -1763.327 where: short stacking energy: -711.804 Base-Backbone interact. energy: 1.161 local terms energy: -776.259993 where: bonds (distance) C4'-P energy: -129.375 bonds (distance) P-C4' energy: -170.687 flat angles C4'-P-C4' energy: -155.110 flat angles P-C4'-P energy: -102.890 tors. eta vs tors. theta energy: -218.197 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2400.319487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.319487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.206554 (E_RNA) where: Base-Base interactions energy: -1628.166 where: short stacking energy: -694.323 Base-Backbone interact. energy: 5.947 local terms energy: -789.987657 where: bonds (distance) C4'-P energy: -154.439 bonds (distance) P-C4' energy: -164.050 flat angles C4'-P-C4' energy: -179.817 flat angles P-C4'-P energy: -125.610 tors. eta vs tors. theta energy: -166.072 Dist. restrs. and SS energy: 11.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2268.544622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.544622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.389280 (E_RNA) where: Base-Base interactions energy: -1510.943 where: short stacking energy: -624.383 Base-Backbone interact. energy: 3.184 local terms energy: -774.630120 where: bonds (distance) C4'-P energy: -145.674 bonds (distance) P-C4' energy: -133.300 flat angles C4'-P-C4' energy: -175.018 flat angles P-C4'-P energy: -121.087 tors. eta vs tors. theta energy: -199.551 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2141.407078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.407078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.954241 (E_RNA) where: Base-Base interactions energy: -1428.100 where: short stacking energy: -598.118 Base-Backbone interact. energy: -0.336 local terms energy: -723.518242 where: bonds (distance) C4'-P energy: -136.977 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -157.118 flat angles P-C4'-P energy: -108.271 tors. eta vs tors. theta energy: -185.409 Dist. restrs. and SS energy: 10.547 (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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1966.154099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.154099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.285133 (E_RNA) where: Base-Base interactions energy: -1332.084 where: short stacking energy: -541.012 Base-Backbone interact. energy: -3.772 local terms energy: -663.428829 where: bonds (distance) C4'-P energy: -127.538 bonds (distance) P-C4' energy: -141.799 flat angles C4'-P-C4' energy: -145.504 flat angles P-C4'-P energy: -103.879 tors. eta vs tors. theta energy: -144.710 Dist. restrs. and SS energy: 33.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -3239.032891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.032891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.697576 (E_RNA) where: Base-Base interactions energy: -2212.142 where: short stacking energy: -918.203 Base-Backbone interact. energy: -4.369 local terms energy: -1026.187102 where: bonds (distance) C4'-P energy: -189.281 bonds (distance) P-C4' energy: -166.435 flat angles C4'-P-C4' energy: -217.109 flat angles P-C4'-P energy: -163.748 tors. eta vs tors. theta energy: -289.615 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -3092.796415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.796415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.431443 (E_RNA) where: Base-Base interactions energy: -2134.712 where: short stacking energy: -896.487 Base-Backbone interact. energy: 0.022 local terms energy: -965.742380 where: bonds (distance) C4'-P energy: -183.312 bonds (distance) P-C4' energy: -177.831 flat angles C4'-P-C4' energy: -196.794 flat angles P-C4'-P energy: -130.099 tors. eta vs tors. theta energy: -277.707 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2947.504301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.504301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.836523 (E_RNA) where: Base-Base interactions energy: -2019.344 where: short stacking energy: -842.036 Base-Backbone interact. energy: -4.334 local terms energy: -932.158371 where: bonds (distance) C4'-P energy: -183.851 bonds (distance) P-C4' energy: -168.664 flat angles C4'-P-C4' energy: -186.580 flat angles P-C4'-P energy: -127.652 tors. eta vs tors. theta energy: -265.412 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2790.051145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.051145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.777480 (E_RNA) where: Base-Base interactions energy: -1872.799 where: short stacking energy: -805.628 Base-Backbone interact. energy: -2.099 local terms energy: -918.878811 where: bonds (distance) C4'-P energy: -166.087 bonds (distance) P-C4' energy: -167.897 flat angles C4'-P-C4' energy: -196.160 flat angles P-C4'-P energy: -124.275 tors. eta vs tors. theta energy: -264.460 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2659.609818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.609818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.835597 (E_RNA) where: Base-Base interactions energy: -1802.525 where: short stacking energy: -756.617 Base-Backbone interact. energy: -3.365 local terms energy: -859.945132 where: bonds (distance) C4'-P energy: -165.664 bonds (distance) P-C4' energy: -145.350 flat angles C4'-P-C4' energy: -192.514 flat angles P-C4'-P energy: -123.213 tors. eta vs tors. theta energy: -233.204 Dist. restrs. and SS energy: 6.226 (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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2568.887031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.887031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.088880 (E_RNA) where: Base-Base interactions energy: -1761.014 where: short stacking energy: -691.679 Base-Backbone interact. energy: -3.080 local terms energy: -814.994708 where: bonds (distance) C4'-P energy: -164.646 bonds (distance) P-C4' energy: -154.233 flat angles C4'-P-C4' energy: -161.436 flat angles P-C4'-P energy: -109.370 tors. eta vs tors. theta energy: -225.310 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2380.789033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.789033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.623658 (E_RNA) where: Base-Base interactions energy: -1596.460 where: short stacking energy: -661.145 Base-Backbone interact. energy: -0.990 local terms energy: -808.174230 where: bonds (distance) C4'-P energy: -151.040 bonds (distance) P-C4' energy: -169.194 flat angles C4'-P-C4' energy: -171.911 flat angles P-C4'-P energy: -103.316 tors. eta vs tors. theta energy: -212.713 Dist. restrs. and SS energy: 24.835 (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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2216.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.137264 (E_RNA) where: Base-Base interactions energy: -1530.559 where: short stacking energy: -624.299 Base-Backbone interact. energy: 2.398 local terms energy: -708.976478 where: bonds (distance) C4'-P energy: -147.204 bonds (distance) P-C4' energy: -138.081 flat angles C4'-P-C4' energy: -137.203 flat angles P-C4'-P energy: -97.153 tors. eta vs tors. theta energy: -189.336 Dist. restrs. and SS energy: 20.486 (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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2150.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.257142 (E_RNA) where: Base-Base interactions energy: -1493.240 where: short stacking energy: -620.787 Base-Backbone interact. energy: -3.117 local terms energy: -668.900048 where: bonds (distance) C4'-P energy: -123.325 bonds (distance) P-C4' energy: -123.288 flat angles C4'-P-C4' energy: -150.020 flat angles P-C4'-P energy: -106.600 tors. eta vs tors. theta energy: -165.666 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1938.492215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.492215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.939217 (E_RNA) where: Base-Base interactions energy: -1313.850 where: short stacking energy: -505.666 Base-Backbone interact. energy: -1.462 local terms energy: -651.626913 where: bonds (distance) C4'-P energy: -132.196 bonds (distance) P-C4' energy: -140.700 flat angles C4'-P-C4' energy: -148.641 flat angles P-C4'-P energy: -104.058 tors. eta vs tors. theta energy: -126.032 Dist. restrs. and SS energy: 28.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -3256.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.010078 (E_RNA) where: Base-Base interactions energy: -2250.960 where: short stacking energy: -955.848 Base-Backbone interact. energy: 1.091 local terms energy: -1011.140300 where: bonds (distance) C4'-P energy: -177.640 bonds (distance) P-C4' energy: -189.209 flat angles C4'-P-C4' energy: -213.917 flat angles P-C4'-P energy: -135.637 tors. eta vs tors. theta energy: -294.737 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -3115.289327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.289327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.556000 (E_RNA) where: Base-Base interactions energy: -2170.817 where: short stacking energy: -919.987 Base-Backbone interact. energy: -2.914 local terms energy: -947.825261 where: bonds (distance) C4'-P energy: -174.934 bonds (distance) P-C4' energy: -170.974 flat angles C4'-P-C4' energy: -192.446 flat angles P-C4'-P energy: -121.734 tors. eta vs tors. theta energy: -287.738 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2939.269269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.269269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.463581 (E_RNA) where: Base-Base interactions energy: -2007.979 where: short stacking energy: -839.246 Base-Backbone interact. energy: -3.193 local terms energy: -941.292558 where: bonds (distance) C4'-P energy: -169.674 bonds (distance) P-C4' energy: -179.699 flat angles C4'-P-C4' energy: -193.373 flat angles P-C4'-P energy: -137.815 tors. eta vs tors. theta energy: -260.732 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2798.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.861044 (E_RNA) where: Base-Base interactions energy: -1904.683 where: short stacking energy: -808.112 Base-Backbone interact. energy: -2.448 local terms energy: -894.729846 where: bonds (distance) C4'-P energy: -177.624 bonds (distance) P-C4' energy: -157.694 flat angles C4'-P-C4' energy: -183.575 flat angles P-C4'-P energy: -122.188 tors. eta vs tors. theta energy: -253.649 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2657.621059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.621059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.274697 (E_RNA) where: Base-Base interactions energy: -1801.315 where: short stacking energy: -785.304 Base-Backbone interact. energy: 1.967 local terms energy: -873.927026 where: bonds (distance) C4'-P energy: -148.036 bonds (distance) P-C4' energy: -167.626 flat angles C4'-P-C4' energy: -194.127 flat angles P-C4'-P energy: -123.783 tors. eta vs tors. theta energy: -240.354 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. 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: -2569.589930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.589930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.304776 (E_RNA) where: Base-Base interactions energy: -1732.972 where: short stacking energy: -713.469 Base-Backbone interact. energy: 0.060 local terms energy: -842.393570 where: bonds (distance) C4'-P energy: -161.264 bonds (distance) P-C4' energy: -164.736 flat angles C4'-P-C4' energy: -175.089 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -231.097 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2456.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.261192 (E_RNA) where: Base-Base interactions energy: -1666.234 where: short stacking energy: -707.341 Base-Backbone interact. energy: -1.863 local terms energy: -805.163910 where: bonds (distance) C4'-P energy: -159.584 bonds (distance) P-C4' energy: -156.357 flat angles C4'-P-C4' energy: -177.579 flat angles P-C4'-P energy: -102.030 tors. eta vs tors. theta energy: -209.614 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2241.602651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.602651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.798882 (E_RNA) where: Base-Base interactions energy: -1501.386 where: short stacking energy: -588.404 Base-Backbone interact. energy: 0.318 local terms energy: -756.731212 where: bonds (distance) C4'-P energy: -150.866 bonds (distance) P-C4' energy: -156.521 flat angles C4'-P-C4' energy: -168.074 flat angles P-C4'-P energy: -97.646 tors. eta vs tors. theta energy: -183.624 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2222.335904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.335904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.253498 (E_RNA) where: Base-Base interactions energy: -1529.861 where: short stacking energy: -609.630 Base-Backbone interact. energy: -1.796 local terms energy: -697.596149 where: bonds (distance) C4'-P energy: -126.074 bonds (distance) P-C4' energy: -138.205 flat angles C4'-P-C4' energy: -165.135 flat angles P-C4'-P energy: -72.178 tors. eta vs tors. theta energy: -196.004 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1956.751058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.751058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.190977 (E_RNA) where: Base-Base interactions energy: -1328.564 where: short stacking energy: -534.147 Base-Backbone interact. energy: 1.552 local terms energy: -654.179217 where: bonds (distance) C4'-P energy: -135.833 bonds (distance) P-C4' energy: -142.274 flat angles C4'-P-C4' energy: -138.720 flat angles P-C4'-P energy: -86.914 tors. eta vs tors. theta energy: -150.439 Dist. restrs. and SS energy: 24.440 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -3256.340662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.340662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.379061 (E_RNA) where: Base-Base interactions energy: -2237.904 where: short stacking energy: -951.094 Base-Backbone interact. energy: 0.707 local terms energy: -1025.182678 where: bonds (distance) C4'-P energy: -181.324 bonds (distance) P-C4' energy: -179.513 flat angles C4'-P-C4' energy: -210.977 flat angles P-C4'-P energy: -151.495 tors. eta vs tors. theta energy: -301.874 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -3114.568383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.568383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.938109 (E_RNA) where: Base-Base interactions energy: -2140.732 where: short stacking energy: -892.854 Base-Backbone interact. energy: -0.409 local terms energy: -977.797171 where: bonds (distance) C4'-P energy: -152.869 bonds (distance) P-C4' energy: -190.519 flat angles C4'-P-C4' energy: -215.949 flat angles P-C4'-P energy: -133.203 tors. eta vs tors. theta energy: -285.257 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2930.209271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.209271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.762647 (E_RNA) where: Base-Base interactions energy: -1999.663 where: short stacking energy: -806.077 Base-Backbone interact. energy: -2.286 local terms energy: -939.813767 where: bonds (distance) C4'-P energy: -176.692 bonds (distance) P-C4' energy: -171.848 flat angles C4'-P-C4' energy: -207.527 flat angles P-C4'-P energy: -128.432 tors. eta vs tors. theta energy: -255.315 Dist. restrs. and SS energy: 11.553 (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: 147 Temperature: 1.050000 Total energy: -2850.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.083250 (E_RNA) where: Base-Base interactions energy: -1930.746 where: short stacking energy: -839.437 Base-Backbone interact. energy: -0.839 local terms energy: -921.497490 where: bonds (distance) C4'-P energy: -151.957 bonds (distance) P-C4' energy: -164.380 flat angles C4'-P-C4' energy: -204.894 flat angles P-C4'-P energy: -128.724 tors. eta vs tors. theta energy: -271.543 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2697.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.772024 (E_RNA) where: Base-Base interactions energy: -1861.303 where: short stacking energy: -763.837 Base-Backbone interact. energy: -2.365 local terms energy: -845.104436 where: bonds (distance) C4'-P energy: -157.552 bonds (distance) P-C4' energy: -169.490 flat angles C4'-P-C4' energy: -176.302 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -237.973 Dist. restrs. and SS energy: 11.704 (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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2600.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.935758 (E_RNA) where: Base-Base interactions energy: -1770.274 where: short stacking energy: -732.489 Base-Backbone interact. energy: -0.629 local terms energy: -837.032744 where: bonds (distance) C4'-P energy: -138.186 bonds (distance) P-C4' energy: -161.353 flat angles C4'-P-C4' energy: -183.828 flat angles P-C4'-P energy: -115.957 tors. eta vs tors. theta energy: -237.708 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2510.038016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.038016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.841520 (E_RNA) where: Base-Base interactions energy: -1726.254 where: short stacking energy: -711.695 Base-Backbone interact. energy: -1.161 local terms energy: -792.426642 where: bonds (distance) C4'-P energy: -135.516 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -194.484 flat angles P-C4'-P energy: -102.275 tors. eta vs tors. theta energy: -219.180 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2236.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.502867 (E_RNA) where: Base-Base interactions energy: -1524.104 where: short stacking energy: -601.296 Base-Backbone interact. energy: 5.951 local terms energy: -729.349734 where: bonds (distance) C4'-P energy: -144.982 bonds (distance) P-C4' energy: -169.179 flat angles C4'-P-C4' energy: -164.993 flat angles P-C4'-P energy: -84.899 tors. eta vs tors. theta energy: -165.298 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2171.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.827937 (E_RNA) where: Base-Base interactions energy: -1494.731 where: short stacking energy: -580.826 Base-Backbone interact. energy: -0.002 local terms energy: -690.094628 where: bonds (distance) C4'-P energy: -113.106 bonds (distance) P-C4' energy: -131.106 flat angles C4'-P-C4' energy: -163.105 flat angles P-C4'-P energy: -99.875 tors. eta vs tors. theta energy: -182.902 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1899.716341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.716341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.103725 (E_RNA) where: Base-Base interactions energy: -1322.495 where: short stacking energy: -512.089 Base-Backbone interact. energy: 3.401 local terms energy: -597.009529 where: bonds (distance) C4'-P energy: -126.551 bonds (distance) P-C4' energy: -134.107 flat angles C4'-P-C4' energy: -140.567 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -124.749 Dist. restrs. and SS energy: 16.387 (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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -3259.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.062307 (E_RNA) where: Base-Base interactions energy: -2246.412 where: short stacking energy: -923.134 Base-Backbone interact. energy: -0.460 local terms energy: -1017.189815 where: bonds (distance) C4'-P energy: -162.198 bonds (distance) P-C4' energy: -195.710 flat angles C4'-P-C4' energy: -213.439 flat angles P-C4'-P energy: -144.047 tors. eta vs tors. theta energy: -301.796 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -3116.248624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.248624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.942805 (E_RNA) where: Base-Base interactions energy: -2144.735 where: short stacking energy: -885.453 Base-Backbone interact. energy: -1.737 local terms energy: -974.470932 where: bonds (distance) C4'-P energy: -174.010 bonds (distance) P-C4' energy: -179.016 flat angles C4'-P-C4' energy: -211.744 flat angles P-C4'-P energy: -133.035 tors. eta vs tors. theta energy: -276.666 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2947.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.373042 (E_RNA) where: Base-Base interactions energy: -2010.591 where: short stacking energy: -853.141 Base-Backbone interact. energy: 2.869 local terms energy: -952.650951 where: bonds (distance) C4'-P energy: -166.022 bonds (distance) P-C4' energy: -181.174 flat angles C4'-P-C4' energy: -198.554 flat angles P-C4'-P energy: -140.675 tors. eta vs tors. theta energy: -266.225 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2840.186163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.186163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.068478 (E_RNA) where: Base-Base interactions energy: -1914.897 where: short stacking energy: -832.148 Base-Backbone interact. energy: 3.256 local terms energy: -932.427075 where: bonds (distance) C4'-P energy: -161.590 bonds (distance) P-C4' energy: -169.169 flat angles C4'-P-C4' energy: -200.191 flat angles P-C4'-P energy: -139.151 tors. eta vs tors. theta energy: -262.325 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2665.000820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.000820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.640220 (E_RNA) where: Base-Base interactions energy: -1817.579 where: short stacking energy: -756.418 Base-Backbone interact. energy: -0.136 local terms energy: -856.924723 where: bonds (distance) C4'-P energy: -165.913 bonds (distance) P-C4' energy: -161.380 flat angles C4'-P-C4' energy: -187.210 flat angles P-C4'-P energy: -122.462 tors. eta vs tors. theta energy: -219.960 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2587.727974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.888122 (E_RNA) where: Base-Base interactions energy: -1783.704 where: short stacking energy: -743.031 Base-Backbone interact. energy: -1.905 local terms energy: -811.279853 where: bonds (distance) C4'-P energy: -152.866 bonds (distance) P-C4' energy: -155.340 flat angles C4'-P-C4' energy: -168.946 flat angles P-C4'-P energy: -119.104 tors. eta vs tors. theta energy: -215.024 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2444.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.290197 (E_RNA) where: Base-Base interactions energy: -1635.923 where: short stacking energy: -690.675 Base-Backbone interact. energy: -3.610 local terms energy: -817.758004 where: bonds (distance) C4'-P energy: -158.142 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -184.443 flat angles P-C4'-P energy: -98.228 tors. eta vs tors. theta energy: -223.751 Dist. restrs. and SS energy: 12.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2254.498442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.498442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.701744 (E_RNA) where: Base-Base interactions energy: -1541.477 where: short stacking energy: -606.892 Base-Backbone interact. energy: -4.763 local terms energy: -715.462471 where: bonds (distance) C4'-P energy: -151.895 bonds (distance) P-C4' energy: -146.867 flat angles C4'-P-C4' energy: -156.625 flat angles P-C4'-P energy: -82.277 tors. eta vs tors. theta energy: -177.798 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2163.760013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.760013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.522279 (E_RNA) where: Base-Base interactions energy: -1485.713 where: short stacking energy: -566.305 Base-Backbone interact. energy: -2.476 local terms energy: -697.332995 where: bonds (distance) C4'-P energy: -127.752 bonds (distance) P-C4' energy: -159.360 flat angles C4'-P-C4' energy: -158.045 flat angles P-C4'-P energy: -94.881 tors. eta vs tors. theta energy: -157.296 Dist. restrs. and SS energy: 21.762 (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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -2004.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.680768 (E_RNA) where: Base-Base interactions energy: -1338.380 where: short stacking energy: -546.174 Base-Backbone interact. energy: 8.209 local terms energy: -705.510210 where: bonds (distance) C4'-P energy: -138.269 bonds (distance) P-C4' energy: -149.926 flat angles C4'-P-C4' energy: -148.223 flat angles P-C4'-P energy: -105.176 tors. eta vs tors. theta energy: -163.916 Dist. restrs. and SS energy: 30.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -3259.988977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.988977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.395280 (E_RNA) where: Base-Base interactions energy: -2270.421 where: short stacking energy: -934.113 Base-Backbone interact. energy: 6.703 local terms energy: -998.677407 where: bonds (distance) C4'-P energy: -187.655 bonds (distance) P-C4' energy: -167.550 flat angles C4'-P-C4' energy: -200.633 flat angles P-C4'-P energy: -132.719 tors. eta vs tors. theta energy: -310.121 Dist. restrs. and SS energy: 2.406 (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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -3151.295647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.295647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.826146 (E_RNA) where: Base-Base interactions energy: -2172.201 where: short stacking energy: -878.152 Base-Backbone interact. energy: 3.309 local terms energy: -985.933655 where: bonds (distance) C4'-P energy: -185.910 bonds (distance) P-C4' energy: -169.288 flat angles C4'-P-C4' energy: -208.474 flat angles P-C4'-P energy: -133.713 tors. eta vs tors. theta energy: -288.550 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -3003.586498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.586498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.294945 (E_RNA) where: Base-Base interactions energy: -2071.497 where: short stacking energy: -860.339 Base-Backbone interact. energy: -4.360 local terms energy: -940.437708 where: bonds (distance) C4'-P energy: -171.668 bonds (distance) P-C4' energy: -165.486 flat angles C4'-P-C4' energy: -202.060 flat angles P-C4'-P energy: -125.459 tors. eta vs tors. theta energy: -275.764 Dist. restrs. and SS energy: 12.708 (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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2808.637073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.637073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.484603 (E_RNA) where: Base-Base interactions energy: -1905.529 where: short stacking energy: -824.527 Base-Backbone interact. energy: -0.081 local terms energy: -905.875135 where: bonds (distance) C4'-P energy: -161.989 bonds (distance) P-C4' energy: -171.139 flat angles C4'-P-C4' energy: -201.888 flat angles P-C4'-P energy: -124.470 tors. eta vs tors. theta energy: -246.389 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2682.639417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.013956 (E_RNA) where: Base-Base interactions energy: -1830.619 where: short stacking energy: -756.019 Base-Backbone interact. energy: -2.506 local terms energy: -857.889049 where: bonds (distance) C4'-P energy: -169.390 bonds (distance) P-C4' energy: -166.082 flat angles C4'-P-C4' energy: -172.382 flat angles P-C4'-P energy: -116.377 tors. eta vs tors. theta energy: -233.658 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2548.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.330479 (E_RNA) where: Base-Base interactions energy: -1719.894 where: short stacking energy: -701.950 Base-Backbone interact. energy: -3.564 local terms energy: -837.872288 where: bonds (distance) C4'-P energy: -130.782 bonds (distance) P-C4' energy: -164.643 flat angles C4'-P-C4' energy: -198.932 flat angles P-C4'-P energy: -128.732 tors. eta vs tors. theta energy: -214.783 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2392.199423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.199423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.401366 (E_RNA) where: Base-Base interactions energy: -1622.212 where: short stacking energy: -703.924 Base-Backbone interact. energy: -0.798 local terms energy: -778.391246 where: bonds (distance) C4'-P energy: -142.794 bonds (distance) P-C4' energy: -141.074 flat angles C4'-P-C4' energy: -173.685 flat angles P-C4'-P energy: -114.709 tors. eta vs tors. theta energy: -206.129 Dist. restrs. and SS energy: 9.202 (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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2259.338895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.338895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.018515 (E_RNA) where: Base-Base interactions energy: -1549.484 where: short stacking energy: -620.577 Base-Backbone interact. energy: 1.336 local terms energy: -719.870354 where: bonds (distance) C4'-P energy: -154.084 bonds (distance) P-C4' energy: -144.243 flat angles C4'-P-C4' energy: -147.986 flat angles P-C4'-P energy: -111.421 tors. eta vs tors. theta energy: -162.137 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2113.146668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.146668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.303695 (E_RNA) where: Base-Base interactions energy: -1433.560 where: short stacking energy: -570.130 Base-Backbone interact. energy: 8.150 local terms energy: -710.894061 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -131.502 flat angles C4'-P-C4' energy: -179.277 flat angles P-C4'-P energy: -109.945 tors. eta vs tors. theta energy: -156.721 Dist. restrs. and SS energy: 23.157 (S_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: -1972.233995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.233995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.432744 (E_RNA) where: Base-Base interactions energy: -1359.813 where: short stacking energy: -553.713 Base-Backbone interact. energy: 4.523 local terms energy: -641.141995 where: bonds (distance) C4'-P energy: -141.677 bonds (distance) P-C4' energy: -137.364 flat angles C4'-P-C4' energy: -147.755 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -150.822 Dist. restrs. and SS energy: 24.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -3235.636214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.636214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.578291 (E_RNA) where: Base-Base interactions energy: -2227.688 where: short stacking energy: -924.105 Base-Backbone interact. energy: -2.977 local terms energy: -1010.913007 where: bonds (distance) C4'-P energy: -169.991 bonds (distance) P-C4' energy: -190.698 flat angles C4'-P-C4' energy: -214.277 flat angles P-C4'-P energy: -138.430 tors. eta vs tors. theta energy: -297.516 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -3141.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.658068 (E_RNA) where: Base-Base interactions energy: -2171.876 where: short stacking energy: -877.727 Base-Backbone interact. energy: -0.474 local terms energy: -972.308698 where: bonds (distance) C4'-P energy: -173.285 bonds (distance) P-C4' energy: -177.870 flat angles C4'-P-C4' energy: -208.167 flat angles P-C4'-P energy: -140.867 tors. eta vs tors. theta energy: -272.119 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2978.159150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.159150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.335733 (E_RNA) where: Base-Base interactions energy: -2031.616 where: short stacking energy: -834.914 Base-Backbone interact. energy: -4.621 local terms energy: -951.099062 where: bonds (distance) C4'-P energy: -163.013 bonds (distance) P-C4' energy: -168.935 flat angles C4'-P-C4' energy: -194.148 flat angles P-C4'-P energy: -155.690 tors. eta vs tors. theta energy: -269.313 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2818.961966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.961966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.398868 (E_RNA) where: Base-Base interactions energy: -1919.282 where: short stacking energy: -828.949 Base-Backbone interact. energy: -2.045 local terms energy: -901.071559 where: bonds (distance) C4'-P energy: -152.072 bonds (distance) P-C4' energy: -158.007 flat angles C4'-P-C4' energy: -185.677 flat angles P-C4'-P energy: -136.540 tors. eta vs tors. theta energy: -268.776 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2691.111796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.111796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.288706 (E_RNA) where: Base-Base interactions energy: -1859.505 where: short stacking energy: -760.677 Base-Backbone interact. energy: 0.100 local terms energy: -839.883867 where: bonds (distance) C4'-P energy: -141.341 bonds (distance) P-C4' energy: -177.641 flat angles C4'-P-C4' energy: -175.448 flat angles P-C4'-P energy: -112.363 tors. eta vs tors. theta energy: -233.091 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2540.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.956610 (E_RNA) where: Base-Base interactions energy: -1769.796 where: short stacking energy: -710.015 Base-Backbone interact. energy: -4.785 local terms energy: -772.376197 where: bonds (distance) C4'-P energy: -133.966 bonds (distance) P-C4' energy: -160.135 flat angles C4'-P-C4' energy: -162.684 flat angles P-C4'-P energy: -105.534 tors. eta vs tors. theta energy: -210.056 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2399.641115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.641115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.220589 (E_RNA) where: Base-Base interactions energy: -1624.662 where: short stacking energy: -647.333 Base-Backbone interact. energy: 1.646 local terms energy: -788.204587 where: bonds (distance) C4'-P energy: -167.266 bonds (distance) P-C4' energy: -141.492 flat angles C4'-P-C4' energy: -175.571 flat angles P-C4'-P energy: -102.576 tors. eta vs tors. theta energy: -201.298 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2234.638221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.638221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.830976 (E_RNA) where: Base-Base interactions energy: -1538.846 where: short stacking energy: -625.985 Base-Backbone interact. energy: 1.194 local terms energy: -707.179186 where: bonds (distance) C4'-P energy: -142.647 bonds (distance) P-C4' energy: -138.127 flat angles C4'-P-C4' energy: -155.012 flat angles P-C4'-P energy: -81.954 tors. eta vs tors. theta energy: -189.439 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2120.686802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.686802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.495275 (E_RNA) where: Base-Base interactions energy: -1452.354 where: short stacking energy: -587.597 Base-Backbone interact. energy: 7.035 local terms energy: -716.175855 where: bonds (distance) C4'-P energy: -147.276 bonds (distance) P-C4' energy: -157.298 flat angles C4'-P-C4' energy: -173.244 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -160.957 Dist. restrs. and SS energy: 40.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1970.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.362662 (E_RNA) where: Base-Base interactions energy: -1314.521 where: short stacking energy: -552.378 Base-Backbone interact. energy: 0.458 local terms energy: -683.299454 where: bonds (distance) C4'-P energy: -133.732 bonds (distance) P-C4' energy: -148.513 flat angles C4'-P-C4' energy: -165.061 flat angles P-C4'-P energy: -93.346 tors. eta vs tors. theta energy: -142.648 Dist. restrs. and SS energy: 26.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -3241.605879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.605879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3247.330313 (E_RNA) where: Base-Base interactions energy: -2231.311 where: short stacking energy: -924.338 Base-Backbone interact. energy: 0.370 local terms energy: -1016.389412 where: bonds (distance) C4'-P energy: -178.555 bonds (distance) P-C4' energy: -188.722 flat angles C4'-P-C4' energy: -210.610 flat angles P-C4'-P energy: -144.028 tors. eta vs tors. theta energy: -294.475 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -3121.474651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.474651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.125067 (E_RNA) where: Base-Base interactions energy: -2144.914 where: short stacking energy: -871.718 Base-Backbone interact. energy: -3.402 local terms energy: -977.808589 where: bonds (distance) C4'-P energy: -172.219 bonds (distance) P-C4' energy: -194.589 flat angles C4'-P-C4' energy: -197.461 flat angles P-C4'-P energy: -129.129 tors. eta vs tors. theta energy: -284.411 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2963.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.367021 (E_RNA) where: Base-Base interactions energy: -2036.070 where: short stacking energy: -862.553 Base-Backbone interact. energy: -1.930 local terms energy: -931.367634 where: bonds (distance) C4'-P energy: -163.328 bonds (distance) P-C4' energy: -166.951 flat angles C4'-P-C4' energy: -206.589 flat angles P-C4'-P energy: -129.629 tors. eta vs tors. theta energy: -264.871 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2793.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.723449 (E_RNA) where: Base-Base interactions energy: -1864.021 where: short stacking energy: -799.373 Base-Backbone interact. energy: -3.116 local terms energy: -930.586268 where: bonds (distance) C4'-P energy: -169.619 bonds (distance) P-C4' energy: -178.110 flat angles C4'-P-C4' energy: -193.319 flat angles P-C4'-P energy: -124.342 tors. eta vs tors. theta energy: -265.197 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2678.429295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.429295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.115683 (E_RNA) where: Base-Base interactions energy: -1859.144 where: short stacking energy: -760.583 Base-Backbone interact. energy: 1.474 local terms energy: -826.445839 where: bonds (distance) C4'-P energy: -149.491 bonds (distance) P-C4' energy: -165.892 flat angles C4'-P-C4' energy: -162.860 flat angles P-C4'-P energy: -104.695 tors. eta vs tors. theta energy: -243.508 Dist. restrs. and SS energy: 5.686 (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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2509.424126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.424126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.787500 (E_RNA) where: Base-Base interactions energy: -1705.636 where: short stacking energy: -727.668 Base-Backbone interact. energy: -3.145 local terms energy: -815.006294 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -140.499 flat angles C4'-P-C4' energy: -188.783 flat angles P-C4'-P energy: -115.863 tors. eta vs tors. theta energy: -217.943 Dist. restrs. and SS energy: 14.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2365.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.628348 (E_RNA) where: Base-Base interactions energy: -1603.377 where: short stacking energy: -642.523 Base-Backbone interact. energy: -2.103 local terms energy: -770.148375 where: bonds (distance) C4'-P energy: -135.391 bonds (distance) P-C4' energy: -149.125 flat angles C4'-P-C4' energy: -178.851 flat angles P-C4'-P energy: -106.588 tors. eta vs tors. theta energy: -200.192 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2290.217269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.931112 (E_RNA) where: Base-Base interactions energy: -1568.293 where: short stacking energy: -642.408 Base-Backbone interact. energy: -1.360 local terms energy: -731.277850 where: bonds (distance) C4'-P energy: -136.535 bonds (distance) P-C4' energy: -159.273 flat angles C4'-P-C4' energy: -158.484 flat angles P-C4'-P energy: -109.270 tors. eta vs tors. theta energy: -167.715 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2125.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.095180 (E_RNA) where: Base-Base interactions energy: -1441.942 where: short stacking energy: -585.252 Base-Backbone interact. energy: -1.625 local terms energy: -698.528789 where: bonds (distance) C4'-P energy: -147.355 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -182.657 flat angles P-C4'-P energy: -77.227 tors. eta vs tors. theta energy: -179.277 Dist. restrs. and SS energy: 16.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1932.517431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.517431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.568205 (E_RNA) where: Base-Base interactions energy: -1288.267 where: short stacking energy: -529.535 Base-Backbone interact. energy: 3.559 local terms energy: -674.860421 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -147.034 flat angles C4'-P-C4' energy: -151.445 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -146.396 Dist. restrs. and SS energy: 27.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -3233.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.294133 (E_RNA) where: Base-Base interactions energy: -2226.583 where: short stacking energy: -909.961 Base-Backbone interact. energy: -0.765 local terms energy: -1010.946217 where: bonds (distance) C4'-P energy: -181.438 bonds (distance) P-C4' energy: -176.847 flat angles C4'-P-C4' energy: -215.223 flat angles P-C4'-P energy: -148.592 tors. eta vs tors. theta energy: -288.846 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: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -3119.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.122072 (E_RNA) where: Base-Base interactions energy: -2149.678 where: short stacking energy: -901.714 Base-Backbone interact. energy: -3.480 local terms energy: -969.964549 where: bonds (distance) C4'-P energy: -179.906 bonds (distance) P-C4' energy: -174.488 flat angles C4'-P-C4' energy: -200.912 flat angles P-C4'-P energy: -128.722 tors. eta vs tors. theta energy: -285.937 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2961.850572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.850572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.835830 (E_RNA) where: Base-Base interactions energy: -2043.194 where: short stacking energy: -862.205 Base-Backbone interact. energy: -0.197 local terms energy: -924.445066 where: bonds (distance) C4'-P energy: -175.341 bonds (distance) P-C4' energy: -173.197 flat angles C4'-P-C4' energy: -186.284 flat angles P-C4'-P energy: -119.840 tors. eta vs tors. theta energy: -269.784 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2752.125031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.125031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.502902 (E_RNA) where: Base-Base interactions energy: -1873.465 where: short stacking energy: -791.756 Base-Backbone interact. energy: -3.160 local terms energy: -880.877637 where: bonds (distance) C4'-P energy: -169.984 bonds (distance) P-C4' energy: -169.461 flat angles C4'-P-C4' energy: -189.962 flat angles P-C4'-P energy: -111.912 tors. eta vs tors. theta energy: -239.558 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2669.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.567862 (E_RNA) where: Base-Base interactions energy: -1864.777 where: short stacking energy: -747.398 Base-Backbone interact. energy: -3.454 local terms energy: -805.337490 where: bonds (distance) C4'-P energy: -139.605 bonds (distance) P-C4' energy: -158.354 flat angles C4'-P-C4' energy: -163.828 flat angles P-C4'-P energy: -94.533 tors. eta vs tors. theta energy: -249.017 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2522.389641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.389641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.340749 (E_RNA) where: Base-Base interactions energy: -1703.071 where: short stacking energy: -714.568 Base-Backbone interact. energy: -1.907 local terms energy: -830.363161 where: bonds (distance) C4'-P energy: -162.608 bonds (distance) P-C4' energy: -167.115 flat angles C4'-P-C4' energy: -173.024 flat angles P-C4'-P energy: -119.471 tors. eta vs tors. theta energy: -208.145 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2420.644342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.644342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.873828 (E_RNA) where: Base-Base interactions energy: -1612.604 where: short stacking energy: -678.412 Base-Backbone interact. energy: -2.313 local terms energy: -815.956383 where: bonds (distance) C4'-P energy: -146.155 bonds (distance) P-C4' energy: -161.817 flat angles C4'-P-C4' energy: -193.060 flat angles P-C4'-P energy: -105.700 tors. eta vs tors. theta energy: -209.224 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2374.529416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.529416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.022529 (E_RNA) where: Base-Base interactions energy: -1678.334 where: short stacking energy: -674.736 Base-Backbone interact. energy: -1.898 local terms energy: -701.790585 where: bonds (distance) C4'-P energy: -131.017 bonds (distance) P-C4' energy: -136.001 flat angles C4'-P-C4' energy: -145.788 flat angles P-C4'-P energy: -87.405 tors. eta vs tors. theta energy: -201.581 Dist. restrs. and SS energy: 7.493 (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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2083.846256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.846256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.893570 (E_RNA) where: Base-Base interactions energy: -1412.782 where: short stacking energy: -558.895 Base-Backbone interact. energy: -1.357 local terms energy: -684.754207 where: bonds (distance) C4'-P energy: -146.006 bonds (distance) P-C4' energy: -156.295 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -82.942 tors. eta vs tors. theta energy: -151.914 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -2064.883695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.883695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.105584 (E_RNA) where: Base-Base interactions energy: -1422.337 where: short stacking energy: -590.147 Base-Backbone interact. energy: 0.305 local terms energy: -664.073499 where: bonds (distance) C4'-P energy: -110.427 bonds (distance) P-C4' energy: -140.599 flat angles C4'-P-C4' energy: -148.157 flat angles P-C4'-P energy: -90.530 tors. eta vs tors. theta energy: -174.360 Dist. restrs. and SS energy: 21.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -3247.915293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.915293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.212686 (E_RNA) where: Base-Base interactions energy: -2224.088 where: short stacking energy: -918.902 Base-Backbone interact. energy: -0.296 local terms energy: -1027.828305 where: bonds (distance) C4'-P energy: -176.554 bonds (distance) P-C4' energy: -196.622 flat angles C4'-P-C4' energy: -214.004 flat angles P-C4'-P energy: -143.501 tors. eta vs tors. theta energy: -297.147 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: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -3087.725845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.725845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.514616 (E_RNA) where: Base-Base interactions energy: -2123.335 where: short stacking energy: -874.457 Base-Backbone interact. energy: 0.734 local terms energy: -969.913504 where: bonds (distance) C4'-P energy: -174.948 bonds (distance) P-C4' energy: -165.314 flat angles C4'-P-C4' energy: -207.649 flat angles P-C4'-P energy: -140.855 tors. eta vs tors. theta energy: -281.147 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2935.091150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.091150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.734829 (E_RNA) where: Base-Base interactions energy: -1987.216 where: short stacking energy: -847.659 Base-Backbone interact. energy: 3.952 local terms energy: -959.471282 where: bonds (distance) C4'-P energy: -169.905 bonds (distance) P-C4' energy: -179.066 flat angles C4'-P-C4' energy: -199.126 flat angles P-C4'-P energy: -142.622 tors. eta vs tors. theta energy: -268.752 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2795.644854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.644854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.443712 (E_RNA) where: Base-Base interactions energy: -1905.020 where: short stacking energy: -811.052 Base-Backbone interact. energy: -2.267 local terms energy: -891.156808 where: bonds (distance) C4'-P energy: -174.874 bonds (distance) P-C4' energy: -141.335 flat angles C4'-P-C4' energy: -191.320 flat angles P-C4'-P energy: -125.163 tors. eta vs tors. theta energy: -258.466 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2654.034732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.034732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.814496 (E_RNA) where: Base-Base interactions energy: -1839.621 where: short stacking energy: -739.592 Base-Backbone interact. energy: -0.960 local terms energy: -825.232878 where: bonds (distance) C4'-P energy: -147.005 bonds (distance) P-C4' energy: -157.350 flat angles C4'-P-C4' energy: -189.447 flat angles P-C4'-P energy: -110.532 tors. eta vs tors. theta energy: -220.898 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2484.796989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.796989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.798615 (E_RNA) where: Base-Base interactions energy: -1675.718 where: short stacking energy: -654.765 Base-Backbone interact. energy: -1.284 local terms energy: -819.796816 where: bonds (distance) C4'-P energy: -161.050 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -178.834 flat angles P-C4'-P energy: -121.329 tors. eta vs tors. theta energy: -196.652 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2416.109037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.109037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.826864 (E_RNA) where: Base-Base interactions energy: -1622.697 where: short stacking energy: -696.696 Base-Backbone interact. energy: -1.451 local terms energy: -805.679073 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -156.843 flat angles C4'-P-C4' energy: -167.255 flat angles P-C4'-P energy: -128.810 tors. eta vs tors. theta energy: -225.329 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2355.731583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.731583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.245581 (E_RNA) where: Base-Base interactions energy: -1598.568 where: short stacking energy: -648.287 Base-Backbone interact. energy: -2.952 local terms energy: -761.725605 where: bonds (distance) C4'-P energy: -158.370 bonds (distance) P-C4' energy: -134.088 flat angles C4'-P-C4' energy: -151.441 flat angles P-C4'-P energy: -110.995 tors. eta vs tors. theta energy: -206.832 Dist. restrs. and SS energy: 7.514 (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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2185.362461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.362461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.420230 (E_RNA) where: Base-Base interactions energy: -1464.334 where: short stacking energy: -607.301 Base-Backbone interact. energy: -2.550 local terms energy: -731.535518 where: bonds (distance) C4'-P energy: -133.164 bonds (distance) P-C4' energy: -137.299 flat angles C4'-P-C4' energy: -165.104 flat angles P-C4'-P energy: -119.716 tors. eta vs tors. theta energy: -176.253 Dist. restrs. and SS energy: 13.058 (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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1996.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.108696 (E_RNA) where: Base-Base interactions energy: -1376.059 where: short stacking energy: -557.946 Base-Backbone interact. energy: 2.176 local terms energy: -643.225712 where: bonds (distance) C4'-P energy: -143.313 bonds (distance) P-C4' energy: -124.694 flat angles C4'-P-C4' energy: -130.921 flat angles P-C4'-P energy: -99.812 tors. eta vs tors. theta energy: -144.486 Dist. restrs. and SS energy: 20.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -3245.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3245.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.599184 (E_RNA) where: Base-Base interactions energy: -2221.577 where: short stacking energy: -904.396 Base-Backbone interact. energy: -3.471 local terms energy: -1026.550303 where: bonds (distance) C4'-P energy: -186.431 bonds (distance) P-C4' energy: -201.317 flat angles C4'-P-C4' energy: -208.086 flat angles P-C4'-P energy: -144.703 tors. eta vs tors. theta energy: -286.014 Dist. restrs. and SS energy: 6.052 (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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -3061.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.874865 (E_RNA) where: Base-Base interactions energy: -2108.665 where: short stacking energy: -870.324 Base-Backbone interact. energy: -2.729 local terms energy: -954.480188 where: bonds (distance) C4'-P energy: -160.772 bonds (distance) P-C4' energy: -171.918 flat angles C4'-P-C4' energy: -196.911 flat angles P-C4'-P energy: -143.666 tors. eta vs tors. theta energy: -281.214 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2879.423271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.423271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.793315 (E_RNA) where: Base-Base interactions energy: -1943.167 where: short stacking energy: -821.383 Base-Backbone interact. energy: 2.010 local terms energy: -941.637103 where: bonds (distance) C4'-P energy: -173.969 bonds (distance) P-C4' energy: -178.967 flat angles C4'-P-C4' energy: -191.512 flat angles P-C4'-P energy: -138.933 tors. eta vs tors. theta energy: -258.256 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2899.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.871050 (E_RNA) where: Base-Base interactions energy: -1976.390 where: short stacking energy: -814.850 Base-Backbone interact. energy: 1.610 local terms energy: -929.091014 where: bonds (distance) C4'-P energy: -174.024 bonds (distance) P-C4' energy: -167.315 flat angles C4'-P-C4' energy: -197.454 flat angles P-C4'-P energy: -123.113 tors. eta vs tors. theta energy: -267.186 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2615.735127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.735127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.916917 (E_RNA) where: Base-Base interactions energy: -1793.463 where: short stacking energy: -745.397 Base-Backbone interact. energy: 1.627 local terms energy: -834.080302 where: bonds (distance) C4'-P energy: -169.663 bonds (distance) P-C4' energy: -142.832 flat angles C4'-P-C4' energy: -179.149 flat angles P-C4'-P energy: -118.519 tors. eta vs tors. theta energy: -223.918 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2508.169214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.169214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.802770 (E_RNA) where: Base-Base interactions energy: -1731.712 where: short stacking energy: -696.289 Base-Backbone interact. energy: 0.591 local terms energy: -787.681731 where: bonds (distance) C4'-P energy: -149.605 bonds (distance) P-C4' energy: -155.818 flat angles C4'-P-C4' energy: -165.329 flat angles P-C4'-P energy: -102.747 tors. eta vs tors. theta energy: -214.183 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2465.570265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.570265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.010155 (E_RNA) where: Base-Base interactions energy: -1638.282 where: short stacking energy: -686.819 Base-Backbone interact. energy: -2.924 local terms energy: -834.803736 where: bonds (distance) C4'-P energy: -166.230 bonds (distance) P-C4' energy: -167.668 flat angles C4'-P-C4' energy: -181.724 flat angles P-C4'-P energy: -112.177 tors. eta vs tors. theta energy: -207.004 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: 154 Temperature: 1.250000 Total energy: -2317.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.129237 (E_RNA) where: Base-Base interactions energy: -1556.245 where: short stacking energy: -639.845 Base-Backbone interact. energy: -2.125 local terms energy: -764.759829 where: bonds (distance) C4'-P energy: -144.615 bonds (distance) P-C4' energy: -156.836 flat angles C4'-P-C4' energy: -167.135 flat angles P-C4'-P energy: -95.174 tors. eta vs tors. theta energy: -201.001 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2089.848339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.848339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.552576 (E_RNA) where: Base-Base interactions energy: -1419.328 where: short stacking energy: -603.970 Base-Backbone interact. energy: 0.907 local terms energy: -693.131868 where: bonds (distance) C4'-P energy: -145.371 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -170.922 Dist. restrs. and SS energy: 21.704 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -2057.042739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.042739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.525294 (E_RNA) where: Base-Base interactions energy: -1402.994 where: short stacking energy: -566.715 Base-Backbone interact. energy: 3.176 local terms energy: -674.707040 where: bonds (distance) C4'-P energy: -143.265 bonds (distance) P-C4' energy: -161.094 flat angles C4'-P-C4' energy: -131.042 flat angles P-C4'-P energy: -77.851 tors. eta vs tors. theta energy: -161.455 Dist. restrs. and SS energy: 17.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -3236.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.478425 (E_RNA) where: Base-Base interactions energy: -2225.608 where: short stacking energy: -910.993 Base-Backbone interact. energy: -3.145 local terms energy: -1011.726170 where: bonds (distance) C4'-P energy: -163.145 bonds (distance) P-C4' energy: -178.404 flat angles C4'-P-C4' energy: -218.579 flat angles P-C4'-P energy: -147.270 tors. eta vs tors. theta energy: -304.328 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -3104.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.608209 (E_RNA) where: Base-Base interactions energy: -2156.504 where: short stacking energy: -876.224 Base-Backbone interact. energy: 0.525 local terms energy: -951.629845 where: bonds (distance) C4'-P energy: -180.258 bonds (distance) P-C4' energy: -177.797 flat angles C4'-P-C4' energy: -194.546 flat angles P-C4'-P energy: -117.811 tors. eta vs tors. theta energy: -281.219 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2925.600750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.600750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.563829 (E_RNA) where: Base-Base interactions energy: -1966.466 where: short stacking energy: -851.498 Base-Backbone interact. energy: -2.987 local terms energy: -960.110650 where: bonds (distance) C4'-P energy: -176.549 bonds (distance) P-C4' energy: -182.509 flat angles C4'-P-C4' energy: -208.630 flat angles P-C4'-P energy: -123.183 tors. eta vs tors. theta energy: -269.239 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2814.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.957476 (E_RNA) where: Base-Base interactions energy: -1910.856 where: short stacking energy: -771.421 Base-Backbone interact. energy: -2.373 local terms energy: -904.727676 where: bonds (distance) C4'-P energy: -159.628 bonds (distance) P-C4' energy: -170.329 flat angles C4'-P-C4' energy: -202.441 flat angles P-C4'-P energy: -122.610 tors. eta vs tors. theta energy: -249.719 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2673.947179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.947179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.337921 (E_RNA) where: Base-Base interactions energy: -1829.290 where: short stacking energy: -751.946 Base-Backbone interact. energy: -2.072 local terms energy: -853.975990 where: bonds (distance) C4'-P energy: -152.718 bonds (distance) P-C4' energy: -171.004 flat angles C4'-P-C4' energy: -177.347 flat angles P-C4'-P energy: -110.961 tors. eta vs tors. theta energy: -241.946 Dist. restrs. and SS energy: 11.391 (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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2547.964238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.964238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.795367 (E_RNA) where: Base-Base interactions energy: -1725.119 where: short stacking energy: -719.483 Base-Backbone interact. energy: -0.323 local terms energy: -837.353880 where: bonds (distance) C4'-P energy: -157.579 bonds (distance) P-C4' energy: -156.269 flat angles C4'-P-C4' energy: -183.725 flat angles P-C4'-P energy: -101.078 tors. eta vs tors. theta energy: -238.704 Dist. restrs. and SS energy: 14.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2345.227897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.227897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.156662 (E_RNA) where: Base-Base interactions energy: -1568.817 where: short stacking energy: -637.177 Base-Backbone interact. energy: -0.613 local terms energy: -793.726870 where: bonds (distance) C4'-P energy: -165.913 bonds (distance) P-C4' energy: -147.448 flat angles C4'-P-C4' energy: -167.467 flat angles P-C4'-P energy: -119.212 tors. eta vs tors. theta energy: -193.687 Dist. restrs. and SS energy: 17.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2332.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.170922 (E_RNA) where: Base-Base interactions energy: -1588.182 where: short stacking energy: -680.463 Base-Backbone interact. energy: 3.784 local terms energy: -758.773234 where: bonds (distance) C4'-P energy: -134.518 bonds (distance) P-C4' energy: -138.467 flat angles C4'-P-C4' energy: -167.245 flat angles P-C4'-P energy: -114.685 tors. eta vs tors. theta energy: -203.858 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2071.945263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.945263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.076019 (E_RNA) where: Base-Base interactions energy: -1443.708 where: short stacking energy: -587.071 Base-Backbone interact. energy: -2.775 local terms energy: -641.593616 where: bonds (distance) C4'-P energy: -121.975 bonds (distance) P-C4' energy: -143.967 flat angles C4'-P-C4' energy: -154.510 flat angles P-C4'-P energy: -72.737 tors. eta vs tors. theta energy: -148.405 Dist. restrs. and SS energy: 16.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -2064.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.171888 (E_RNA) where: Base-Base interactions energy: -1404.098 where: short stacking energy: -565.170 Base-Backbone interact. energy: -0.929 local terms energy: -674.144188 where: bonds (distance) C4'-P energy: -138.811 bonds (distance) P-C4' energy: -141.283 flat angles C4'-P-C4' energy: -136.374 flat angles P-C4'-P energy: -102.362 tors. eta vs tors. theta energy: -155.315 Dist. restrs. and SS energy: 14.939 (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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -3234.193380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.193380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.270383 (E_RNA) where: Base-Base interactions energy: -2223.559 where: short stacking energy: -894.939 Base-Backbone interact. energy: -0.384 local terms energy: -1014.327011 where: bonds (distance) C4'-P energy: -188.977 bonds (distance) P-C4' energy: -196.025 flat angles C4'-P-C4' energy: -215.663 flat angles P-C4'-P energy: -117.854 tors. eta vs tors. theta energy: -295.807 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -3088.738803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.738803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.736399 (E_RNA) where: Base-Base interactions energy: -2144.148 where: short stacking energy: -849.792 Base-Backbone interact. energy: -2.510 local terms energy: -947.078066 where: bonds (distance) C4'-P energy: -173.922 bonds (distance) P-C4' energy: -165.304 flat angles C4'-P-C4' energy: -193.848 flat angles P-C4'-P energy: -134.367 tors. eta vs tors. theta energy: -279.639 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2907.020565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.020565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.985436 (E_RNA) where: Base-Base interactions energy: -1976.677 where: short stacking energy: -856.355 Base-Backbone interact. energy: 0.276 local terms energy: -936.584271 where: bonds (distance) C4'-P energy: -160.783 bonds (distance) P-C4' energy: -174.002 flat angles C4'-P-C4' energy: -195.167 flat angles P-C4'-P energy: -136.837 tors. eta vs tors. theta energy: -269.796 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2809.965298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.965298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.751432 (E_RNA) where: Base-Base interactions energy: -1936.390 where: short stacking energy: -795.483 Base-Backbone interact. energy: -4.072 local terms energy: -874.290338 where: bonds (distance) C4'-P energy: -156.102 bonds (distance) P-C4' energy: -170.206 flat angles C4'-P-C4' energy: -194.641 flat angles P-C4'-P energy: -114.083 tors. eta vs tors. theta energy: -239.258 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2693.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.118394 (E_RNA) where: Base-Base interactions energy: -1849.548 where: short stacking energy: -776.917 Base-Backbone interact. energy: -0.742 local terms energy: -852.827532 where: bonds (distance) C4'-P energy: -152.262 bonds (distance) P-C4' energy: -150.630 flat angles C4'-P-C4' energy: -190.118 flat angles P-C4'-P energy: -123.437 tors. eta vs tors. theta energy: -236.380 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2559.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.153358 (E_RNA) where: Base-Base interactions energy: -1731.823 where: short stacking energy: -748.915 Base-Backbone interact. energy: 2.008 local terms energy: -839.337833 where: bonds (distance) C4'-P energy: -175.854 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -177.988 flat angles P-C4'-P energy: -121.025 tors. eta vs tors. theta energy: -227.436 Dist. restrs. and SS energy: 9.371 (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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2423.668055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.668055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.648011 (E_RNA) where: Base-Base interactions energy: -1632.991 where: short stacking energy: -668.794 Base-Backbone interact. energy: 0.413 local terms energy: -796.070248 where: bonds (distance) C4'-P energy: -163.185 bonds (distance) P-C4' energy: -148.129 flat angles C4'-P-C4' energy: -171.533 flat angles P-C4'-P energy: -111.066 tors. eta vs tors. theta energy: -202.158 Dist. restrs. and SS energy: 4.980 (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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2297.983339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.983339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.296400 (E_RNA) where: Base-Base interactions energy: -1567.995 where: short stacking energy: -624.630 Base-Backbone interact. energy: 0.820 local terms energy: -748.121796 where: bonds (distance) C4'-P energy: -147.974 bonds (distance) P-C4' energy: -158.959 flat angles C4'-P-C4' energy: -143.370 flat angles P-C4'-P energy: -106.426 tors. eta vs tors. theta energy: -191.392 Dist. restrs. and SS energy: 17.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2135.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.536530 (E_RNA) where: Base-Base interactions energy: -1455.251 where: short stacking energy: -579.838 Base-Backbone interact. energy: 7.403 local terms energy: -698.688375 where: bonds (distance) C4'-P energy: -107.655 bonds (distance) P-C4' energy: -163.120 flat angles C4'-P-C4' energy: -157.055 flat angles P-C4'-P energy: -108.257 tors. eta vs tors. theta energy: -162.601 Dist. restrs. and SS energy: 11.028 (S_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: -1974.215394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.215394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.245336 (E_RNA) where: Base-Base interactions energy: -1332.125 where: short stacking energy: -520.531 Base-Backbone interact. energy: -3.324 local terms energy: -661.796477 where: bonds (distance) C4'-P energy: -149.219 bonds (distance) P-C4' energy: -116.665 flat angles C4'-P-C4' energy: -160.555 flat angles P-C4'-P energy: -96.777 tors. eta vs tors. theta energy: -138.581 Dist. restrs. and SS energy: 23.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -3216.578588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.578588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3220.818097 (E_RNA) where: Base-Base interactions energy: -2252.661 where: short stacking energy: -928.449 Base-Backbone interact. energy: -1.262 local terms energy: -966.895318 where: bonds (distance) C4'-P energy: -169.362 bonds (distance) P-C4' energy: -182.421 flat angles C4'-P-C4' energy: -211.088 flat angles P-C4'-P energy: -126.291 tors. eta vs tors. theta energy: -277.734 Dist. restrs. and SS energy: 4.240 (S_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: 157 Temperature: 0.950000 Total energy: -3080.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.342097 (E_RNA) where: Base-Base interactions energy: -2127.742 where: short stacking energy: -870.017 Base-Backbone interact. energy: 0.792 local terms energy: -958.392194 where: bonds (distance) C4'-P energy: -169.799 bonds (distance) P-C4' energy: -168.396 flat angles C4'-P-C4' energy: -214.887 flat angles P-C4'-P energy: -131.536 tors. eta vs tors. theta energy: -273.775 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2949.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.781310 (E_RNA) where: Base-Base interactions energy: -1987.041 where: short stacking energy: -825.696 Base-Backbone interact. energy: -1.793 local terms energy: -963.948013 where: bonds (distance) C4'-P energy: -173.569 bonds (distance) P-C4' energy: -165.193 flat angles C4'-P-C4' energy: -199.887 flat angles P-C4'-P energy: -152.872 tors. eta vs tors. theta energy: -272.427 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2836.030689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.030689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.797346 (E_RNA) where: Base-Base interactions energy: -1946.375 where: short stacking energy: -791.283 Base-Backbone interact. energy: -3.004 local terms energy: -892.418279 where: bonds (distance) C4'-P energy: -166.489 bonds (distance) P-C4' energy: -158.876 flat angles C4'-P-C4' energy: -192.505 flat angles P-C4'-P energy: -134.412 tors. eta vs tors. theta energy: -240.136 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: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2657.908834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.908834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.182519 (E_RNA) where: Base-Base interactions energy: -1809.967 where: short stacking energy: -759.576 Base-Backbone interact. energy: -0.429 local terms energy: -853.787022 where: bonds (distance) C4'-P energy: -158.012 bonds (distance) P-C4' energy: -148.204 flat angles C4'-P-C4' energy: -187.470 flat angles P-C4'-P energy: -128.576 tors. eta vs tors. theta energy: -231.525 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2554.190490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.190490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.197196 (E_RNA) where: Base-Base interactions energy: -1739.379 where: short stacking energy: -711.206 Base-Backbone interact. energy: -0.793 local terms energy: -822.025256 where: bonds (distance) C4'-P energy: -149.721 bonds (distance) P-C4' energy: -157.238 flat angles C4'-P-C4' energy: -164.826 flat angles P-C4'-P energy: -139.879 tors. eta vs tors. theta energy: -210.361 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2425.074444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.074444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.208125 (E_RNA) where: Base-Base interactions energy: -1653.288 where: short stacking energy: -688.249 Base-Backbone interact. energy: -1.757 local terms energy: -779.163124 where: bonds (distance) C4'-P energy: -149.091 bonds (distance) P-C4' energy: -134.987 flat angles C4'-P-C4' energy: -167.500 flat angles P-C4'-P energy: -114.448 tors. eta vs tors. theta energy: -213.138 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2283.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.303103 (E_RNA) where: Base-Base interactions energy: -1529.080 where: short stacking energy: -614.481 Base-Backbone interact. energy: -4.596 local terms energy: -771.626984 where: bonds (distance) C4'-P energy: -149.847 bonds (distance) P-C4' energy: -155.969 flat angles C4'-P-C4' energy: -160.337 flat angles P-C4'-P energy: -112.643 tors. eta vs tors. theta energy: -192.831 Dist. restrs. and SS energy: 22.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2062.313620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.313620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.753437 (E_RNA) where: Base-Base interactions energy: -1415.404 where: short stacking energy: -574.330 Base-Backbone interact. energy: 0.350 local terms energy: -664.699923 where: bonds (distance) C4'-P energy: -100.785 bonds (distance) P-C4' energy: -146.008 flat angles C4'-P-C4' energy: -157.206 flat angles P-C4'-P energy: -103.596 tors. eta vs tors. theta energy: -157.104 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2006.749158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.749158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.697422 (E_RNA) where: Base-Base interactions energy: -1344.420 where: short stacking energy: -535.683 Base-Backbone interact. energy: -1.916 local terms energy: -693.361764 where: bonds (distance) C4'-P energy: -140.971 bonds (distance) P-C4' energy: -143.121 flat angles C4'-P-C4' energy: -161.750 flat angles P-C4'-P energy: -92.201 tors. eta vs tors. theta energy: -155.318 Dist. restrs. and SS energy: 32.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -3275.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.957217 (E_RNA) where: Base-Base interactions energy: -2284.838 where: short stacking energy: -941.362 Base-Backbone interact. energy: -2.445 local terms energy: -993.673899 where: bonds (distance) C4'-P energy: -171.771 bonds (distance) P-C4' energy: -174.023 flat angles C4'-P-C4' energy: -213.887 flat angles P-C4'-P energy: -141.421 tors. eta vs tors. theta energy: -292.572 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -3103.428868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.428868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.807636 (E_RNA) where: Base-Base interactions energy: -2147.741 where: short stacking energy: -869.189 Base-Backbone interact. energy: 0.412 local terms energy: -960.478548 where: bonds (distance) C4'-P energy: -175.960 bonds (distance) P-C4' energy: -173.152 flat angles C4'-P-C4' energy: -189.912 flat angles P-C4'-P energy: -146.812 tors. eta vs tors. theta energy: -274.644 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2920.272610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.272610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.656798 (E_RNA) where: Base-Base interactions energy: -1955.468 where: short stacking energy: -827.805 Base-Backbone interact. energy: 1.238 local terms energy: -971.426058 where: bonds (distance) C4'-P energy: -188.133 bonds (distance) P-C4' energy: -175.681 flat angles C4'-P-C4' energy: -200.698 flat angles P-C4'-P energy: -131.659 tors. eta vs tors. theta energy: -275.255 Dist. restrs. and SS energy: 5.384 (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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2863.652001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.652001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.808713 (E_RNA) where: Base-Base interactions energy: -1969.063 where: short stacking energy: -801.014 Base-Backbone interact. energy: -4.586 local terms energy: -895.159431 where: bonds (distance) C4'-P energy: -156.307 bonds (distance) P-C4' energy: -180.173 flat angles C4'-P-C4' energy: -189.169 flat angles P-C4'-P energy: -114.969 tors. eta vs tors. theta energy: -254.542 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2620.514391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.514391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.149205 (E_RNA) where: Base-Base interactions energy: -1787.820 where: short stacking energy: -764.557 Base-Backbone interact. energy: 1.352 local terms energy: -846.681654 where: bonds (distance) C4'-P energy: -156.739 bonds (distance) P-C4' energy: -159.813 flat angles C4'-P-C4' energy: -179.657 flat angles P-C4'-P energy: -118.324 tors. eta vs tors. theta energy: -232.149 Dist. restrs. and SS energy: 12.635 (S_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: 158 Temperature: 1.150000 Total energy: -2546.759157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.759157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.843205 (E_RNA) where: Base-Base interactions energy: -1721.678 where: short stacking energy: -705.047 Base-Backbone interact. energy: -2.177 local terms energy: -836.988904 where: bonds (distance) C4'-P energy: -137.214 bonds (distance) P-C4' energy: -159.841 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -136.031 tors. eta vs tors. theta energy: -224.752 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2458.808109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.808109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.465203 (E_RNA) where: Base-Base interactions energy: -1678.565 where: short stacking energy: -694.300 Base-Backbone interact. energy: 1.092 local terms energy: -785.992185 where: bonds (distance) C4'-P energy: -159.815 bonds (distance) P-C4' energy: -128.682 flat angles C4'-P-C4' energy: -175.143 flat angles P-C4'-P energy: -106.739 tors. eta vs tors. theta energy: -215.614 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2229.437696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.437696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.328368 (E_RNA) where: Base-Base interactions energy: -1499.847 where: short stacking energy: -601.428 Base-Backbone interact. energy: -0.156 local terms energy: -750.325118 where: bonds (distance) C4'-P energy: -131.974 bonds (distance) P-C4' energy: -155.061 flat angles C4'-P-C4' energy: -175.470 flat angles P-C4'-P energy: -108.278 tors. eta vs tors. theta energy: -179.542 Dist. restrs. and SS energy: 20.891 (S_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: -2157.020166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.020166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.767339 (E_RNA) where: Base-Base interactions energy: -1452.566 where: short stacking energy: -591.732 Base-Backbone interact. energy: -1.814 local terms energy: -725.387861 where: bonds (distance) C4'-P energy: -150.755 bonds (distance) P-C4' energy: -140.190 flat angles C4'-P-C4' energy: -171.710 flat angles P-C4'-P energy: -98.979 tors. eta vs tors. theta energy: -163.754 Dist. restrs. and SS energy: 22.747 (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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -2028.796892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.009384 (E_RNA) where: Base-Base interactions energy: -1386.276 where: short stacking energy: -554.164 Base-Backbone interact. energy: -0.982 local terms energy: -670.751674 where: bonds (distance) C4'-P energy: -134.417 bonds (distance) P-C4' energy: -153.601 flat angles C4'-P-C4' energy: -129.791 flat angles P-C4'-P energy: -94.733 tors. eta vs tors. theta energy: -158.209 Dist. restrs. and SS energy: 29.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -3239.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.315569 (E_RNA) where: Base-Base interactions energy: -2239.042 where: short stacking energy: -912.854 Base-Backbone interact. energy: -0.234 local terms energy: -1007.038926 where: bonds (distance) C4'-P energy: -201.936 bonds (distance) P-C4' energy: -179.268 flat angles C4'-P-C4' energy: -213.797 flat angles P-C4'-P energy: -122.693 tors. eta vs tors. theta energy: -289.344 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -3138.285555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.285555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.871823 (E_RNA) where: Base-Base interactions energy: -2152.517 where: short stacking energy: -890.734 Base-Backbone interact. energy: -6.113 local terms energy: -983.241508 where: bonds (distance) C4'-P energy: -180.090 bonds (distance) P-C4' energy: -189.959 flat angles C4'-P-C4' energy: -198.805 flat angles P-C4'-P energy: -136.817 tors. eta vs tors. theta energy: -277.570 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2951.459769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.459769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.619895 (E_RNA) where: Base-Base interactions energy: -2008.003 where: short stacking energy: -864.158 Base-Backbone interact. energy: 1.125 local terms energy: -949.741701 where: bonds (distance) C4'-P energy: -175.238 bonds (distance) P-C4' energy: -171.626 flat angles C4'-P-C4' energy: -205.009 flat angles P-C4'-P energy: -130.304 tors. eta vs tors. theta energy: -267.565 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2864.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.587302 (E_RNA) where: Base-Base interactions energy: -1976.996 where: short stacking energy: -815.947 Base-Backbone interact. energy: -4.112 local terms energy: -890.479569 where: bonds (distance) C4'-P energy: -150.984 bonds (distance) P-C4' energy: -160.458 flat angles C4'-P-C4' energy: -191.741 flat angles P-C4'-P energy: -136.424 tors. eta vs tors. theta energy: -250.873 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2666.698485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.698485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.880010 (E_RNA) where: Base-Base interactions energy: -1815.506 where: short stacking energy: -769.857 Base-Backbone interact. energy: -3.171 local terms energy: -860.202651 where: bonds (distance) C4'-P energy: -176.670 bonds (distance) P-C4' energy: -153.640 flat angles C4'-P-C4' energy: -194.689 flat angles P-C4'-P energy: -112.558 tors. eta vs tors. theta energy: -222.646 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2561.753653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.753653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.500793 (E_RNA) where: Base-Base interactions energy: -1724.738 where: short stacking energy: -728.342 Base-Backbone interact. energy: 0.760 local terms energy: -850.522249 where: bonds (distance) C4'-P energy: -167.889 bonds (distance) P-C4' energy: -163.795 flat angles C4'-P-C4' energy: -177.753 flat angles P-C4'-P energy: -121.968 tors. eta vs tors. theta energy: -219.118 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2435.252900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.252900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.158949 (E_RNA) where: Base-Base interactions energy: -1643.228 where: short stacking energy: -687.312 Base-Backbone interact. energy: -6.866 local terms energy: -790.065267 where: bonds (distance) C4'-P energy: -135.987 bonds (distance) P-C4' energy: -163.658 flat angles C4'-P-C4' energy: -171.753 flat angles P-C4'-P energy: -120.807 tors. eta vs tors. theta energy: -197.860 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2175.249807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.249807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.039663 (E_RNA) where: Base-Base interactions energy: -1480.759 where: short stacking energy: -607.282 Base-Backbone interact. energy: -5.557 local terms energy: -705.724461 where: bonds (distance) C4'-P energy: -151.452 bonds (distance) P-C4' energy: -131.549 flat angles C4'-P-C4' energy: -161.410 flat angles P-C4'-P energy: -92.087 tors. eta vs tors. theta energy: -169.226 Dist. restrs. and SS energy: 16.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2169.873024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.873024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.696752 (E_RNA) where: Base-Base interactions energy: -1457.117 where: short stacking energy: -586.768 Base-Backbone interact. energy: 3.492 local terms energy: -727.072301 where: bonds (distance) C4'-P energy: -154.223 bonds (distance) P-C4' energy: -145.034 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -80.506 tors. eta vs tors. theta energy: -164.487 Dist. restrs. and SS energy: 10.824 (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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -2049.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.899533 (E_RNA) where: Base-Base interactions energy: -1405.681 where: short stacking energy: -571.666 Base-Backbone interact. energy: 0.035 local terms energy: -666.253687 where: bonds (distance) C4'-P energy: -135.179 bonds (distance) P-C4' energy: -155.617 flat angles C4'-P-C4' energy: -139.073 flat angles P-C4'-P energy: -82.238 tors. eta vs tors. theta energy: -154.146 Dist. restrs. and SS energy: 21.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -3247.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.700479 (E_RNA) where: Base-Base interactions energy: -2241.186 where: short stacking energy: -912.479 Base-Backbone interact. energy: -2.331 local terms energy: -1010.183853 where: bonds (distance) C4'-P energy: -166.606 bonds (distance) P-C4' energy: -197.041 flat angles C4'-P-C4' energy: -219.420 flat angles P-C4'-P energy: -142.883 tors. eta vs tors. theta energy: -284.233 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -3108.302023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.302023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.292323 (E_RNA) where: Base-Base interactions energy: -2151.339 where: short stacking energy: -901.499 Base-Backbone interact. energy: 0.916 local terms energy: -964.869406 where: bonds (distance) C4'-P energy: -181.371 bonds (distance) P-C4' energy: -176.252 flat angles C4'-P-C4' energy: -195.557 flat angles P-C4'-P energy: -138.075 tors. eta vs tors. theta energy: -273.615 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2917.783291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.783291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.539761 (E_RNA) where: Base-Base interactions energy: -1974.105 where: short stacking energy: -849.191 Base-Backbone interact. energy: -1.761 local terms energy: -946.674132 where: bonds (distance) C4'-P energy: -168.304 bonds (distance) P-C4' energy: -163.686 flat angles C4'-P-C4' energy: -212.329 flat angles P-C4'-P energy: -133.907 tors. eta vs tors. theta energy: -268.448 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. 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: -2815.819113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.819113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.628432 (E_RNA) where: Base-Base interactions energy: -1912.937 where: short stacking energy: -797.389 Base-Backbone interact. energy: -2.381 local terms energy: -905.310971 where: bonds (distance) C4'-P energy: -183.888 bonds (distance) P-C4' energy: -165.002 flat angles C4'-P-C4' energy: -196.894 flat angles P-C4'-P energy: -120.053 tors. eta vs tors. theta energy: -239.474 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2638.651774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.651774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.634185 (E_RNA) where: Base-Base interactions energy: -1795.403 where: short stacking energy: -754.907 Base-Backbone interact. energy: -3.454 local terms energy: -846.777591 where: bonds (distance) C4'-P energy: -139.407 bonds (distance) P-C4' energy: -157.451 flat angles C4'-P-C4' energy: -189.082 flat angles P-C4'-P energy: -125.276 tors. eta vs tors. theta energy: -235.560 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2544.457109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.457109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.910314 (E_RNA) where: Base-Base interactions energy: -1739.994 where: short stacking energy: -727.761 Base-Backbone interact. energy: -2.047 local terms energy: -812.868947 where: bonds (distance) C4'-P energy: -162.191 bonds (distance) P-C4' energy: -140.966 flat angles C4'-P-C4' energy: -169.375 flat angles P-C4'-P energy: -114.026 tors. eta vs tors. theta energy: -226.312 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2455.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.475738 (E_RNA) where: Base-Base interactions energy: -1671.826 where: short stacking energy: -670.313 Base-Backbone interact. energy: 3.757 local terms energy: -792.406725 where: bonds (distance) C4'-P energy: -143.841 bonds (distance) P-C4' energy: -155.936 flat angles C4'-P-C4' energy: -173.646 flat angles P-C4'-P energy: -114.992 tors. eta vs tors. theta energy: -203.991 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2210.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.397625 (E_RNA) where: Base-Base interactions energy: -1526.315 where: short stacking energy: -614.531 Base-Backbone interact. energy: 1.735 local terms energy: -697.817912 where: bonds (distance) C4'-P energy: -127.626 bonds (distance) P-C4' energy: -155.152 flat angles C4'-P-C4' energy: -166.149 flat angles P-C4'-P energy: -71.403 tors. eta vs tors. theta energy: -177.488 Dist. restrs. and SS energy: 12.372 (S_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: 160 Temperature: 1.300000 Total energy: -2068.246855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.246855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.087470 (E_RNA) where: Base-Base interactions energy: -1398.772 where: short stacking energy: -572.260 Base-Backbone interact. energy: -5.727 local terms energy: -678.587826 where: bonds (distance) C4'-P energy: -148.115 bonds (distance) P-C4' energy: -149.470 flat angles C4'-P-C4' energy: -161.252 flat angles P-C4'-P energy: -78.461 tors. eta vs tors. theta energy: -141.290 Dist. restrs. and SS energy: 14.841 (S_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: -1973.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.873739 (E_RNA) where: Base-Base interactions energy: -1344.011 where: short stacking energy: -565.826 Base-Backbone interact. energy: -2.120 local terms energy: -650.742983 where: bonds (distance) C4'-P energy: -137.469 bonds (distance) P-C4' energy: -113.161 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -79.083 tors. eta vs tors. theta energy: -167.451 Dist. restrs. and SS energy: 23.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -3272.541368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.254870 (E_RNA) where: Base-Base interactions energy: -2271.617 where: short stacking energy: -927.506 Base-Backbone interact. energy: -3.664 local terms energy: -999.973301 where: bonds (distance) C4'-P energy: -174.878 bonds (distance) P-C4' energy: -183.299 flat angles C4'-P-C4' energy: -212.651 flat angles P-C4'-P energy: -135.301 tors. eta vs tors. theta energy: -293.844 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: 161 Temperature: 0.950000 Total energy: -3141.728832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.728832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.461104 (E_RNA) where: Base-Base interactions energy: -2152.793 where: short stacking energy: -895.359 Base-Backbone interact. energy: -1.207 local terms energy: -992.461356 where: bonds (distance) C4'-P energy: -195.501 bonds (distance) P-C4' energy: -172.121 flat angles C4'-P-C4' energy: -206.973 flat angles P-C4'-P energy: -124.126 tors. eta vs tors. theta energy: -293.741 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2937.999989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.999989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.237009 (E_RNA) where: Base-Base interactions energy: -2010.934 where: short stacking energy: -835.872 Base-Backbone interact. energy: -1.105 local terms energy: -930.197232 where: bonds (distance) C4'-P energy: -169.607 bonds (distance) P-C4' energy: -155.123 flat angles C4'-P-C4' energy: -206.142 flat angles P-C4'-P energy: -124.294 tors. eta vs tors. theta energy: -275.031 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2849.904451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.904451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.425482 (E_RNA) where: Base-Base interactions energy: -1961.846 where: short stacking energy: -805.326 Base-Backbone interact. energy: -0.482 local terms energy: -897.097470 where: bonds (distance) C4'-P energy: -162.030 bonds (distance) P-C4' energy: -149.335 flat angles C4'-P-C4' energy: -191.006 flat angles P-C4'-P energy: -126.497 tors. eta vs tors. theta energy: -268.230 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2705.388248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.388248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.272752 (E_RNA) where: Base-Base interactions energy: -1847.075 where: short stacking energy: -765.572 Base-Backbone interact. energy: -0.464 local terms energy: -870.733678 where: bonds (distance) C4'-P energy: -152.845 bonds (distance) P-C4' energy: -171.580 flat angles C4'-P-C4' energy: -176.514 flat angles P-C4'-P energy: -124.481 tors. eta vs tors. theta energy: -245.314 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2556.655314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.655314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.216403 (E_RNA) where: Base-Base interactions energy: -1717.794 where: short stacking energy: -710.079 Base-Backbone interact. energy: -4.057 local terms energy: -847.365767 where: bonds (distance) C4'-P energy: -160.571 bonds (distance) P-C4' energy: -156.487 flat angles C4'-P-C4' energy: -181.660 flat angles P-C4'-P energy: -122.573 tors. eta vs tors. theta energy: -226.075 Dist. restrs. and SS energy: 12.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2477.301097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.301097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.954841 (E_RNA) where: Base-Base interactions energy: -1675.293 where: short stacking energy: -704.880 Base-Backbone interact. energy: -1.848 local terms energy: -804.813309 where: bonds (distance) C4'-P energy: -153.689 bonds (distance) P-C4' energy: -146.529 flat angles C4'-P-C4' energy: -184.135 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -211.001 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2183.344500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.344500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.438426 (E_RNA) where: Base-Base interactions energy: -1498.583 where: short stacking energy: -587.687 Base-Backbone interact. energy: 0.598 local terms energy: -698.453474 where: bonds (distance) C4'-P energy: -144.193 bonds (distance) P-C4' energy: -162.544 flat angles C4'-P-C4' energy: -141.184 flat angles P-C4'-P energy: -83.475 tors. eta vs tors. theta energy: -167.058 Dist. restrs. and SS energy: 13.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2165.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.224636 (E_RNA) where: Base-Base interactions energy: -1442.113 where: short stacking energy: -605.353 Base-Backbone interact. energy: 1.274 local terms energy: -745.386268 where: bonds (distance) C4'-P energy: -155.149 bonds (distance) P-C4' energy: -151.263 flat angles C4'-P-C4' energy: -163.518 flat angles P-C4'-P energy: -94.837 tors. eta vs tors. theta energy: -180.619 Dist. restrs. and SS energy: 20.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1973.491357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.491357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.959037 (E_RNA) where: Base-Base interactions energy: -1367.526 where: short stacking energy: -539.324 Base-Backbone interact. energy: -4.837 local terms energy: -614.595570 where: bonds (distance) C4'-P energy: -102.382 bonds (distance) P-C4' energy: -149.817 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -81.929 tors. eta vs tors. theta energy: -138.407 Dist. restrs. and SS energy: 13.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -3224.866772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.866772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3229.193623 (E_RNA) where: Base-Base interactions energy: -2228.945 where: short stacking energy: -897.733 Base-Backbone interact. energy: -4.008 local terms energy: -996.240703 where: bonds (distance) C4'-P energy: -171.627 bonds (distance) P-C4' energy: -185.042 flat angles C4'-P-C4' energy: -203.277 flat angles P-C4'-P energy: -147.022 tors. eta vs tors. theta energy: -289.273 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -3129.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.184024 (E_RNA) where: Base-Base interactions energy: -2157.398 where: short stacking energy: -875.126 Base-Backbone interact. energy: 0.302 local terms energy: -977.087333 where: bonds (distance) C4'-P energy: -183.499 bonds (distance) P-C4' energy: -163.734 flat angles C4'-P-C4' energy: -200.487 flat angles P-C4'-P energy: -143.637 tors. eta vs tors. theta energy: -285.730 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2906.364398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.364398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.346941 (E_RNA) where: Base-Base interactions energy: -1967.086 where: short stacking energy: -806.810 Base-Backbone interact. energy: -3.995 local terms energy: -939.266463 where: bonds (distance) C4'-P energy: -159.475 bonds (distance) P-C4' energy: -174.954 flat angles C4'-P-C4' energy: -205.251 flat angles P-C4'-P energy: -128.403 tors. eta vs tors. theta energy: -271.183 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2870.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.075068 (E_RNA) where: Base-Base interactions energy: -1957.171 where: short stacking energy: -815.163 Base-Backbone interact. energy: -0.778 local terms energy: -918.125979 where: bonds (distance) C4'-P energy: -167.888 bonds (distance) P-C4' energy: -169.203 flat angles C4'-P-C4' energy: -197.611 flat angles P-C4'-P energy: -133.495 tors. eta vs tors. theta energy: -249.928 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2711.863294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.863294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.252073 (E_RNA) where: Base-Base interactions energy: -1803.869 where: short stacking energy: -753.165 Base-Backbone interact. energy: -2.355 local terms energy: -913.028463 where: bonds (distance) C4'-P energy: -183.009 bonds (distance) P-C4' energy: -164.830 flat angles C4'-P-C4' energy: -196.323 flat angles P-C4'-P energy: -123.711 tors. eta vs tors. theta energy: -245.155 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2606.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.540249 (E_RNA) where: Base-Base interactions energy: -1761.951 where: short stacking energy: -693.812 Base-Backbone interact. energy: 0.044 local terms energy: -852.633136 where: bonds (distance) C4'-P energy: -164.476 bonds (distance) P-C4' energy: -163.888 flat angles C4'-P-C4' energy: -182.355 flat angles P-C4'-P energy: -116.794 tors. eta vs tors. theta energy: -225.120 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2414.102797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.102797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.542578 (E_RNA) where: Base-Base interactions energy: -1646.561 where: short stacking energy: -688.923 Base-Backbone interact. energy: 6.935 local terms energy: -778.916676 where: bonds (distance) C4'-P energy: -151.810 bonds (distance) P-C4' energy: -153.117 flat angles C4'-P-C4' energy: -189.123 flat angles P-C4'-P energy: -97.022 tors. eta vs tors. theta energy: -187.845 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2209.628380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.832316 (E_RNA) where: Base-Base interactions energy: -1527.424 where: short stacking energy: -604.558 Base-Backbone interact. energy: 0.397 local terms energy: -693.805035 where: bonds (distance) C4'-P energy: -134.502 bonds (distance) P-C4' energy: -154.076 flat angles C4'-P-C4' energy: -147.758 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -172.251 Dist. restrs. and SS energy: 11.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2151.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.724772 (E_RNA) where: Base-Base interactions energy: -1483.323 where: short stacking energy: -598.519 Base-Backbone interact. energy: -3.841 local terms energy: -687.560464 where: bonds (distance) C4'-P energy: -116.167 bonds (distance) P-C4' energy: -151.488 flat angles C4'-P-C4' energy: -153.842 flat angles P-C4'-P energy: -87.059 tors. eta vs tors. theta energy: -179.005 Dist. restrs. and SS energy: 22.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1943.888588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.888588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.107606 (E_RNA) where: Base-Base interactions energy: -1313.724 where: short stacking energy: -525.560 Base-Backbone interact. energy: -4.087 local terms energy: -646.295628 where: bonds (distance) C4'-P energy: -146.585 bonds (distance) P-C4' energy: -138.139 flat angles C4'-P-C4' energy: -138.158 flat angles P-C4'-P energy: -102.899 tors. eta vs tors. theta energy: -120.514 Dist. restrs. and SS energy: 20.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -3253.173949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.173949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.856819 (E_RNA) where: Base-Base interactions energy: -2246.535 where: short stacking energy: -940.406 Base-Backbone interact. energy: -2.001 local terms energy: -1008.320060 where: bonds (distance) C4'-P energy: -179.697 bonds (distance) P-C4' energy: -175.282 flat angles C4'-P-C4' energy: -215.667 flat angles P-C4'-P energy: -150.365 tors. eta vs tors. theta energy: -287.309 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -3092.816633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.816633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.942820 (E_RNA) where: Base-Base interactions energy: -2138.425 where: short stacking energy: -881.450 Base-Backbone interact. energy: 2.453 local terms energy: -960.970583 where: bonds (distance) C4'-P energy: -176.402 bonds (distance) P-C4' energy: -166.753 flat angles C4'-P-C4' energy: -192.813 flat angles P-C4'-P energy: -142.161 tors. eta vs tors. theta energy: -282.841 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: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2952.994641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.994641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.953105 (E_RNA) where: Base-Base interactions energy: -1992.998 where: short stacking energy: -845.876 Base-Backbone interact. energy: -2.805 local terms energy: -961.149606 where: bonds (distance) C4'-P energy: -172.793 bonds (distance) P-C4' energy: -174.847 flat angles C4'-P-C4' energy: -196.744 flat angles P-C4'-P energy: -143.055 tors. eta vs tors. theta energy: -273.711 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2837.076885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.919048 (E_RNA) where: Base-Base interactions energy: -1984.262 where: short stacking energy: -836.189 Base-Backbone interact. energy: -0.073 local terms energy: -858.583883 where: bonds (distance) C4'-P energy: -146.425 bonds (distance) P-C4' energy: -150.632 flat angles C4'-P-C4' energy: -182.383 flat angles P-C4'-P energy: -125.775 tors. eta vs tors. theta energy: -253.369 Dist. restrs. and SS energy: 5.842 (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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2772.780766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.780766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.996756 (E_RNA) where: Base-Base interactions energy: -1909.205 where: short stacking energy: -804.088 Base-Backbone interact. energy: -2.258 local terms energy: -866.534413 where: bonds (distance) C4'-P energy: -154.202 bonds (distance) P-C4' energy: -161.190 flat angles C4'-P-C4' energy: -181.327 flat angles P-C4'-P energy: -114.208 tors. eta vs tors. theta energy: -255.608 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2579.674892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.674892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.698741 (E_RNA) where: Base-Base interactions energy: -1773.164 where: short stacking energy: -759.943 Base-Backbone interact. energy: 5.575 local terms energy: -820.109328 where: bonds (distance) C4'-P energy: -165.813 bonds (distance) P-C4' energy: -145.343 flat angles C4'-P-C4' energy: -175.772 flat angles P-C4'-P energy: -98.027 tors. eta vs tors. theta energy: -235.153 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2408.490993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.490993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.840489 (E_RNA) where: Base-Base interactions energy: -1630.760 where: short stacking energy: -667.040 Base-Backbone interact. energy: -3.277 local terms energy: -779.804039 where: bonds (distance) C4'-P energy: -154.653 bonds (distance) P-C4' energy: -153.674 flat angles C4'-P-C4' energy: -175.522 flat angles P-C4'-P energy: -92.100 tors. eta vs tors. theta energy: -203.856 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2189.846808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.846808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.040394 (E_RNA) where: Base-Base interactions energy: -1484.958 where: short stacking energy: -577.350 Base-Backbone interact. energy: -2.272 local terms energy: -715.809986 where: bonds (distance) C4'-P energy: -141.476 bonds (distance) P-C4' energy: -135.304 flat angles C4'-P-C4' energy: -172.390 flat angles P-C4'-P energy: -100.840 tors. eta vs tors. theta energy: -165.800 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2094.334932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.334932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.828468 (E_RNA) where: Base-Base interactions energy: -1404.951 where: short stacking energy: -563.072 Base-Backbone interact. energy: 12.126 local terms energy: -716.003254 where: bonds (distance) C4'-P energy: -144.432 bonds (distance) P-C4' energy: -145.589 flat angles C4'-P-C4' energy: -140.312 flat angles P-C4'-P energy: -102.245 tors. eta vs tors. theta energy: -183.426 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -2012.212998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.212998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.356719 (E_RNA) where: Base-Base interactions energy: -1391.791 where: short stacking energy: -547.416 Base-Backbone interact. energy: -3.384 local terms energy: -630.181311 where: bonds (distance) C4'-P energy: -133.481 bonds (distance) P-C4' energy: -138.472 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -142.834 Dist. restrs. and SS energy: 13.144 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -3281.621543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.595852 (E_RNA) where: Base-Base interactions energy: -2267.642 where: short stacking energy: -935.648 Base-Backbone interact. energy: 6.835 local terms energy: -1024.789683 where: bonds (distance) C4'-P energy: -172.343 bonds (distance) P-C4' energy: -186.182 flat angles C4'-P-C4' energy: -218.835 flat angles P-C4'-P energy: -158.117 tors. eta vs tors. theta energy: -289.312 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -3075.771195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.771195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.264895 (E_RNA) where: Base-Base interactions energy: -2109.604 where: short stacking energy: -854.224 Base-Backbone interact. energy: -1.745 local terms energy: -967.915861 where: bonds (distance) C4'-P energy: -171.185 bonds (distance) P-C4' energy: -180.371 flat angles C4'-P-C4' energy: -206.995 flat angles P-C4'-P energy: -137.229 tors. eta vs tors. theta energy: -272.137 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2918.066763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.066763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.580615 (E_RNA) where: Base-Base interactions energy: -1964.601 where: short stacking energy: -825.849 Base-Backbone interact. energy: 1.663 local terms energy: -959.642438 where: bonds (distance) C4'-P energy: -172.544 bonds (distance) P-C4' energy: -178.684 flat angles C4'-P-C4' energy: -211.840 flat angles P-C4'-P energy: -127.209 tors. eta vs tors. theta energy: -269.365 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2889.072348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.072348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.218274 (E_RNA) where: Base-Base interactions energy: -1982.688 where: short stacking energy: -849.291 Base-Backbone interact. energy: -1.184 local terms energy: -908.346262 where: bonds (distance) C4'-P energy: -147.419 bonds (distance) P-C4' energy: -165.953 flat angles C4'-P-C4' energy: -194.364 flat angles P-C4'-P energy: -126.289 tors. eta vs tors. theta energy: -274.321 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2706.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.973842 (E_RNA) where: Base-Base interactions energy: -1816.750 where: short stacking energy: -789.361 Base-Backbone interact. energy: -2.746 local terms energy: -895.477880 where: bonds (distance) C4'-P energy: -166.754 bonds (distance) P-C4' energy: -157.737 flat angles C4'-P-C4' energy: -197.436 flat angles P-C4'-P energy: -126.711 tors. eta vs tors. theta energy: -246.840 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2584.423864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.423864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.831495 (E_RNA) where: Base-Base interactions energy: -1749.525 where: short stacking energy: -722.302 Base-Backbone interact. energy: -0.764 local terms energy: -839.543259 where: bonds (distance) C4'-P energy: -160.615 bonds (distance) P-C4' energy: -146.226 flat angles C4'-P-C4' energy: -177.740 flat angles P-C4'-P energy: -119.061 tors. eta vs tors. theta energy: -235.900 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2400.406274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.406274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.932290 (E_RNA) where: Base-Base interactions energy: -1639.593 where: short stacking energy: -649.608 Base-Backbone interact. energy: -5.273 local terms energy: -762.066387 where: bonds (distance) C4'-P energy: -127.888 bonds (distance) P-C4' energy: -147.765 flat angles C4'-P-C4' energy: -175.683 flat angles P-C4'-P energy: -115.802 tors. eta vs tors. theta energy: -194.928 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2224.262214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.262214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.019709 (E_RNA) where: Base-Base interactions energy: -1501.445 where: short stacking energy: -587.886 Base-Backbone interact. energy: 7.242 local terms energy: -747.816832 where: bonds (distance) C4'-P energy: -139.427 bonds (distance) P-C4' energy: -146.897 flat angles C4'-P-C4' energy: -163.180 flat angles P-C4'-P energy: -122.572 tors. eta vs tors. theta energy: -175.742 Dist. restrs. and SS energy: 17.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2136.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.442585 (E_RNA) where: Base-Base interactions energy: -1467.544 where: short stacking energy: -564.288 Base-Backbone interact. energy: -3.951 local terms energy: -675.947390 where: bonds (distance) C4'-P energy: -130.452 bonds (distance) P-C4' energy: -141.345 flat angles C4'-P-C4' energy: -153.130 flat angles P-C4'-P energy: -83.386 tors. eta vs tors. theta energy: -167.634 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1992.087117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.087117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.397630 (E_RNA) where: Base-Base interactions energy: -1342.439 where: short stacking energy: -533.388 Base-Backbone interact. energy: -3.708 local terms energy: -665.250800 where: bonds (distance) C4'-P energy: -123.697 bonds (distance) P-C4' energy: -132.962 flat angles C4'-P-C4' energy: -158.622 flat angles P-C4'-P energy: -98.578 tors. eta vs tors. theta energy: -151.392 Dist. restrs. and SS energy: 19.311 (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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -3259.937908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.937908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.056465 (E_RNA) where: Base-Base interactions energy: -2255.899 where: short stacking energy: -909.089 Base-Backbone interact. energy: -1.936 local terms energy: -1005.221363 where: bonds (distance) C4'-P energy: -189.156 bonds (distance) P-C4' energy: -172.141 flat angles C4'-P-C4' energy: -210.925 flat angles P-C4'-P energy: -142.886 tors. eta vs tors. theta energy: -290.115 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -3108.291645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.291645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.462939 (E_RNA) where: Base-Base interactions energy: -2143.939 where: short stacking energy: -867.033 Base-Backbone interact. energy: -1.604 local terms energy: -964.920405 where: bonds (distance) C4'-P energy: -160.108 bonds (distance) P-C4' energy: -189.526 flat angles C4'-P-C4' energy: -191.944 flat angles P-C4'-P energy: -142.318 tors. eta vs tors. theta energy: -281.024 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2918.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.772540 (E_RNA) where: Base-Base interactions energy: -1981.246 where: short stacking energy: -810.179 Base-Backbone interact. energy: 7.528 local terms energy: -949.054545 where: bonds (distance) C4'-P energy: -183.627 bonds (distance) P-C4' energy: -185.916 flat angles C4'-P-C4' energy: -202.784 flat angles P-C4'-P energy: -120.304 tors. eta vs tors. theta energy: -256.424 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2844.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.011494 (E_RNA) where: Base-Base interactions energy: -1933.772 where: short stacking energy: -808.137 Base-Backbone interact. energy: -0.094 local terms energy: -914.144981 where: bonds (distance) C4'-P energy: -175.072 bonds (distance) P-C4' energy: -172.278 flat angles C4'-P-C4' energy: -173.890 flat angles P-C4'-P energy: -130.550 tors. eta vs tors. theta energy: -262.356 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2685.126548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.126548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.151502 (E_RNA) where: Base-Base interactions energy: -1818.678 where: short stacking energy: -771.506 Base-Backbone interact. energy: -1.329 local terms energy: -874.144424 where: bonds (distance) C4'-P energy: -161.928 bonds (distance) P-C4' energy: -156.240 flat angles C4'-P-C4' energy: -196.577 flat angles P-C4'-P energy: -118.428 tors. eta vs tors. theta energy: -240.971 Dist. restrs. and SS energy: 9.025 (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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2598.019758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.019758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.138254 (E_RNA) where: Base-Base interactions energy: -1800.471 where: short stacking energy: -756.838 Base-Backbone interact. energy: -0.952 local terms energy: -803.715262 where: bonds (distance) C4'-P energy: -171.860 bonds (distance) P-C4' energy: -140.670 flat angles C4'-P-C4' energy: -162.032 flat angles P-C4'-P energy: -98.318 tors. eta vs tors. theta energy: -230.836 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2440.840116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.840116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.758248 (E_RNA) where: Base-Base interactions energy: -1671.140 where: short stacking energy: -687.106 Base-Backbone interact. energy: -3.922 local terms energy: -769.696592 where: bonds (distance) C4'-P energy: -147.444 bonds (distance) P-C4' energy: -150.441 flat angles C4'-P-C4' energy: -177.183 flat angles P-C4'-P energy: -97.368 tors. eta vs tors. theta energy: -197.262 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2193.604654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.604654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.185312 (E_RNA) where: Base-Base interactions energy: -1514.935 where: short stacking energy: -611.983 Base-Backbone interact. energy: 5.710 local terms energy: -701.960178 where: bonds (distance) C4'-P energy: -131.076 bonds (distance) P-C4' energy: -146.754 flat angles C4'-P-C4' energy: -152.511 flat angles P-C4'-P energy: -101.182 tors. eta vs tors. theta energy: -170.438 Dist. restrs. and SS energy: 17.581 (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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2110.962341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.962341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.614938 (E_RNA) where: Base-Base interactions energy: -1407.039 where: short stacking energy: -590.833 Base-Backbone interact. energy: 0.739 local terms energy: -722.314326 where: bonds (distance) C4'-P energy: -140.300 bonds (distance) P-C4' energy: -135.267 flat angles C4'-P-C4' energy: -156.745 flat angles P-C4'-P energy: -121.003 tors. eta vs tors. theta energy: -168.999 Dist. restrs. and SS energy: 17.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1949.378599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.378599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.512960 (E_RNA) where: Base-Base interactions energy: -1349.762 where: short stacking energy: -543.259 Base-Backbone interact. energy: 0.817 local terms energy: -624.568594 where: bonds (distance) C4'-P energy: -117.415 bonds (distance) P-C4' energy: -135.903 flat angles C4'-P-C4' energy: -138.054 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -137.258 Dist. restrs. and SS energy: 24.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -3249.939995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3249.939995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.013597 (E_RNA) where: Base-Base interactions energy: -2248.329 where: short stacking energy: -928.616 Base-Backbone interact. energy: 0.857 local terms energy: -1007.541389 where: bonds (distance) C4'-P energy: -164.328 bonds (distance) P-C4' energy: -187.119 flat angles C4'-P-C4' energy: -205.181 flat angles P-C4'-P energy: -151.188 tors. eta vs tors. theta energy: -299.726 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -3123.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.905624 (E_RNA) where: Base-Base interactions energy: -2206.223 where: short stacking energy: -885.036 Base-Backbone interact. energy: -1.653 local terms energy: -917.029727 where: bonds (distance) C4'-P energy: -153.785 bonds (distance) P-C4' energy: -161.586 flat angles C4'-P-C4' energy: -196.012 flat angles P-C4'-P energy: -136.101 tors. eta vs tors. theta energy: -269.546 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2964.016963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.016963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.072129 (E_RNA) where: Base-Base interactions energy: -2041.377 where: short stacking energy: -853.675 Base-Backbone interact. energy: -0.873 local terms energy: -926.821808 where: bonds (distance) C4'-P energy: -159.463 bonds (distance) P-C4' energy: -164.894 flat angles C4'-P-C4' energy: -205.027 flat angles P-C4'-P energy: -126.642 tors. eta vs tors. theta energy: -270.796 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2792.218016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.218016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.258263 (E_RNA) where: Base-Base interactions energy: -1923.943 where: short stacking energy: -791.256 Base-Backbone interact. energy: 1.870 local terms energy: -874.185402 where: bonds (distance) C4'-P energy: -155.768 bonds (distance) P-C4' energy: -166.984 flat angles C4'-P-C4' energy: -189.571 flat angles P-C4'-P energy: -115.545 tors. eta vs tors. theta energy: -246.318 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2677.480991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.480991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.092427 (E_RNA) where: Base-Base interactions energy: -1818.056 where: short stacking energy: -792.254 Base-Backbone interact. energy: 1.852 local terms energy: -872.887637 where: bonds (distance) C4'-P energy: -167.252 bonds (distance) P-C4' energy: -166.402 flat angles C4'-P-C4' energy: -188.097 flat angles P-C4'-P energy: -110.510 tors. eta vs tors. theta energy: -240.628 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2615.461577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.461577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.106924 (E_RNA) where: Base-Base interactions energy: -1771.283 where: short stacking energy: -743.313 Base-Backbone interact. energy: -1.162 local terms energy: -847.662008 where: bonds (distance) C4'-P energy: -156.760 bonds (distance) P-C4' energy: -153.306 flat angles C4'-P-C4' energy: -188.538 flat angles P-C4'-P energy: -115.839 tors. eta vs tors. theta energy: -233.219 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: 166 Temperature: 1.200000 Total energy: -2417.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.364035 (E_RNA) where: Base-Base interactions energy: -1640.755 where: short stacking energy: -674.331 Base-Backbone interact. energy: -2.774 local terms energy: -783.835453 where: bonds (distance) C4'-P energy: -156.743 bonds (distance) P-C4' energy: -146.573 flat angles C4'-P-C4' energy: -168.638 flat angles P-C4'-P energy: -107.769 tors. eta vs tors. theta energy: -204.112 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2256.929313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.929313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.427956 (E_RNA) where: Base-Base interactions energy: -1546.768 where: short stacking energy: -621.822 Base-Backbone interact. energy: -0.601 local terms energy: -721.059208 where: bonds (distance) C4'-P energy: -137.396 bonds (distance) P-C4' energy: -133.516 flat angles C4'-P-C4' energy: -159.213 flat angles P-C4'-P energy: -110.885 tors. eta vs tors. theta energy: -180.049 Dist. restrs. and SS energy: 11.499 (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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2156.063317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.063317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.772025 (E_RNA) where: Base-Base interactions energy: -1468.946 where: short stacking energy: -591.762 Base-Backbone interact. energy: -0.457 local terms energy: -703.368736 where: bonds (distance) C4'-P energy: -150.473 bonds (distance) P-C4' energy: -137.810 flat angles C4'-P-C4' energy: -157.807 flat angles P-C4'-P energy: -74.669 tors. eta vs tors. theta energy: -182.609 Dist. restrs. and SS energy: 16.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1922.645637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.645637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.035625 (E_RNA) where: Base-Base interactions energy: -1306.723 where: short stacking energy: -527.078 Base-Backbone interact. energy: -1.583 local terms energy: -643.729803 where: bonds (distance) C4'-P energy: -140.909 bonds (distance) P-C4' energy: -145.679 flat angles C4'-P-C4' energy: -147.414 flat angles P-C4'-P energy: -72.393 tors. eta vs tors. theta energy: -137.335 Dist. restrs. and SS energy: 29.390 (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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -3244.025173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.148026 (E_RNA) where: Base-Base interactions energy: -2224.969 where: short stacking energy: -943.813 Base-Backbone interact. energy: 1.224 local terms energy: -1022.402592 where: bonds (distance) C4'-P energy: -163.625 bonds (distance) P-C4' energy: -199.020 flat angles C4'-P-C4' energy: -217.654 flat angles P-C4'-P energy: -147.901 tors. eta vs tors. theta energy: -294.203 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -3117.935285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.935285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.348005 (E_RNA) where: Base-Base interactions energy: -2174.523 where: short stacking energy: -861.850 Base-Backbone interact. energy: -2.984 local terms energy: -942.841056 where: bonds (distance) C4'-P energy: -151.980 bonds (distance) P-C4' energy: -163.790 flat angles C4'-P-C4' energy: -212.999 flat angles P-C4'-P energy: -138.193 tors. eta vs tors. theta energy: -275.879 Dist. restrs. and SS energy: 2.413 (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: 167 Temperature: 1.000000 Total energy: -2959.746750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.746750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.992500 (E_RNA) where: Base-Base interactions energy: -2024.929 where: short stacking energy: -847.751 Base-Backbone interact. energy: 5.677 local terms energy: -945.740462 where: bonds (distance) C4'-P energy: -156.969 bonds (distance) P-C4' energy: -172.918 flat angles C4'-P-C4' energy: -205.975 flat angles P-C4'-P energy: -143.022 tors. eta vs tors. theta energy: -266.857 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2860.129053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.129053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.331277 (E_RNA) where: Base-Base interactions energy: -1959.502 where: short stacking energy: -795.769 Base-Backbone interact. energy: 5.658 local terms energy: -913.488027 where: bonds (distance) C4'-P energy: -165.988 bonds (distance) P-C4' energy: -160.443 flat angles C4'-P-C4' energy: -197.984 flat angles P-C4'-P energy: -128.356 tors. eta vs tors. theta energy: -260.717 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2685.418739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.418739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.636599 (E_RNA) where: Base-Base interactions energy: -1820.228 where: short stacking energy: -770.722 Base-Backbone interact. energy: 0.143 local terms energy: -873.552026 where: bonds (distance) C4'-P energy: -161.180 bonds (distance) P-C4' energy: -170.807 flat angles C4'-P-C4' energy: -184.944 flat angles P-C4'-P energy: -127.340 tors. eta vs tors. theta energy: -229.282 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2556.866845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.866845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.729721 (E_RNA) where: Base-Base interactions energy: -1762.898 where: short stacking energy: -706.412 Base-Backbone interact. energy: 0.144 local terms energy: -804.975179 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -154.007 flat angles C4'-P-C4' energy: -190.488 flat angles P-C4'-P energy: -116.899 tors. eta vs tors. theta energy: -223.480 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2427.841966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.841966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.362812 (E_RNA) where: Base-Base interactions energy: -1660.661 where: short stacking energy: -638.607 Base-Backbone interact. energy: 0.200 local terms energy: -772.901904 where: bonds (distance) C4'-P energy: -163.412 bonds (distance) P-C4' energy: -151.382 flat angles C4'-P-C4' energy: -164.492 flat angles P-C4'-P energy: -91.297 tors. eta vs tors. theta energy: -202.320 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2234.807984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.807984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.776520 (E_RNA) where: Base-Base interactions energy: -1511.400 where: short stacking energy: -610.730 Base-Backbone interact. energy: -2.099 local terms energy: -731.277840 where: bonds (distance) C4'-P energy: -141.996 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -155.929 flat angles P-C4'-P energy: -100.922 tors. eta vs tors. theta energy: -191.732 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2120.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.134770 (E_RNA) where: Base-Base interactions energy: -1421.840 where: short stacking energy: -552.155 Base-Backbone interact. energy: -6.169 local terms energy: -712.125481 where: bonds (distance) C4'-P energy: -142.675 bonds (distance) P-C4' energy: -149.328 flat angles C4'-P-C4' energy: -158.649 flat angles P-C4'-P energy: -110.233 tors. eta vs tors. theta energy: -151.239 Dist. restrs. and SS energy: 19.255 (S_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: -1961.383215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.383215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.405997 (E_RNA) where: Base-Base interactions energy: -1347.311 where: short stacking energy: -525.997 Base-Backbone interact. energy: 4.143 local terms energy: -644.238617 where: bonds (distance) C4'-P energy: -142.460 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -136.334 flat angles P-C4'-P energy: -99.913 tors. eta vs tors. theta energy: -137.117 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -3258.544908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.544908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.056812 (E_RNA) where: Base-Base interactions energy: -2249.883 where: short stacking energy: -952.953 Base-Backbone interact. energy: 1.506 local terms energy: -1013.679676 where: bonds (distance) C4'-P energy: -174.364 bonds (distance) P-C4' energy: -183.624 flat angles C4'-P-C4' energy: -208.112 flat angles P-C4'-P energy: -145.926 tors. eta vs tors. theta energy: -301.653 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -3115.596360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.596360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.825342 (E_RNA) where: Base-Base interactions energy: -2130.715 where: short stacking energy: -869.830 Base-Backbone interact. energy: -1.102 local terms energy: -986.008303 where: bonds (distance) C4'-P energy: -168.191 bonds (distance) P-C4' energy: -182.013 flat angles C4'-P-C4' energy: -220.036 flat angles P-C4'-P energy: -133.969 tors. eta vs tors. theta energy: -281.800 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2939.329344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.329344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.689229 (E_RNA) where: Base-Base interactions energy: -2064.581 where: short stacking energy: -853.106 Base-Backbone interact. energy: -0.066 local terms energy: -882.042817 where: bonds (distance) C4'-P energy: -172.536 bonds (distance) P-C4' energy: -159.923 flat angles C4'-P-C4' energy: -186.759 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -262.697 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2838.341764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.341764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.631322 (E_RNA) where: Base-Base interactions energy: -1932.054 where: short stacking energy: -827.094 Base-Backbone interact. energy: 1.726 local terms energy: -911.303576 where: bonds (distance) C4'-P energy: -148.872 bonds (distance) P-C4' energy: -169.024 flat angles C4'-P-C4' energy: -193.472 flat angles P-C4'-P energy: -137.897 tors. eta vs tors. theta energy: -262.038 Dist. restrs. and SS energy: 3.290 (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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2673.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.549803 (E_RNA) where: Base-Base interactions energy: -1805.257 where: short stacking energy: -758.900 Base-Backbone interact. energy: 0.222 local terms energy: -876.514914 where: bonds (distance) C4'-P energy: -160.975 bonds (distance) P-C4' energy: -177.102 flat angles C4'-P-C4' energy: -188.555 flat angles P-C4'-P energy: -122.822 tors. eta vs tors. theta energy: -227.061 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2580.987876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.987876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.409180 (E_RNA) where: Base-Base interactions energy: -1751.806 where: short stacking energy: -731.618 Base-Backbone interact. energy: -1.892 local terms energy: -835.711154 where: bonds (distance) C4'-P energy: -159.705 bonds (distance) P-C4' energy: -154.794 flat angles C4'-P-C4' energy: -179.136 flat angles P-C4'-P energy: -114.740 tors. eta vs tors. theta energy: -227.336 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2441.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.713710 (E_RNA) where: Base-Base interactions energy: -1686.679 where: short stacking energy: -707.752 Base-Backbone interact. energy: 2.749 local terms energy: -763.782882 where: bonds (distance) C4'-P energy: -141.342 bonds (distance) P-C4' energy: -162.469 flat angles C4'-P-C4' energy: -172.289 flat angles P-C4'-P energy: -85.794 tors. eta vs tors. theta energy: -201.888 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2209.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.269792 (E_RNA) where: Base-Base interactions energy: -1480.003 where: short stacking energy: -618.431 Base-Backbone interact. energy: -1.005 local terms energy: -749.262125 where: bonds (distance) C4'-P energy: -160.988 bonds (distance) P-C4' energy: -139.308 flat angles C4'-P-C4' energy: -163.306 flat angles P-C4'-P energy: -100.608 tors. eta vs tors. theta energy: -185.052 Dist. restrs. and SS energy: 21.088 (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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2075.332068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.918236 (E_RNA) where: Base-Base interactions energy: -1437.690 where: short stacking energy: -560.451 Base-Backbone interact. energy: -0.196 local terms energy: -656.031922 where: bonds (distance) C4'-P energy: -146.638 bonds (distance) P-C4' energy: -116.477 flat angles C4'-P-C4' energy: -141.164 flat angles P-C4'-P energy: -104.569 tors. eta vs tors. theta energy: -147.184 Dist. restrs. and SS energy: 18.586 (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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1893.169773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.158450 (E_RNA) where: Base-Base interactions energy: -1312.191 where: short stacking energy: -544.529 Base-Backbone interact. energy: -3.531 local terms energy: -604.436996 where: bonds (distance) C4'-P energy: -144.241 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -128.921 flat angles P-C4'-P energy: -87.313 tors. eta vs tors. theta energy: -125.192 Dist. restrs. and SS energy: 26.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -3288.453744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.453744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.257282 (E_RNA) where: Base-Base interactions energy: -2277.140 where: short stacking energy: -939.839 Base-Backbone interact. energy: 3.149 local terms energy: -1017.266698 where: bonds (distance) C4'-P energy: -179.741 bonds (distance) P-C4' energy: -176.033 flat angles C4'-P-C4' energy: -214.237 flat angles P-C4'-P energy: -144.763 tors. eta vs tors. theta energy: -302.493 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -3117.163382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.163382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.091229 (E_RNA) where: Base-Base interactions energy: -2137.058 where: short stacking energy: -853.509 Base-Backbone interact. energy: -0.042 local terms energy: -984.991003 where: bonds (distance) C4'-P energy: -180.758 bonds (distance) P-C4' energy: -187.729 flat angles C4'-P-C4' energy: -191.980 flat angles P-C4'-P energy: -145.777 tors. eta vs tors. theta energy: -278.747 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2935.321838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.321838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.522631 (E_RNA) where: Base-Base interactions energy: -2004.497 where: short stacking energy: -850.322 Base-Backbone interact. energy: -3.232 local terms energy: -933.794038 where: bonds (distance) C4'-P energy: -169.010 bonds (distance) P-C4' energy: -170.340 flat angles C4'-P-C4' energy: -201.790 flat angles P-C4'-P energy: -134.634 tors. eta vs tors. theta energy: -258.020 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2863.292745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.292745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.486813 (E_RNA) where: Base-Base interactions energy: -1945.679 where: short stacking energy: -836.963 Base-Backbone interact. energy: 0.111 local terms energy: -921.918207 where: bonds (distance) C4'-P energy: -156.575 bonds (distance) P-C4' energy: -182.137 flat angles C4'-P-C4' energy: -196.076 flat angles P-C4'-P energy: -132.927 tors. eta vs tors. theta energy: -254.202 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2678.716052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.830148 (E_RNA) where: Base-Base interactions energy: -1833.308 where: short stacking energy: -763.582 Base-Backbone interact. energy: -1.899 local terms energy: -850.622853 where: bonds (distance) C4'-P energy: -165.832 bonds (distance) P-C4' energy: -150.093 flat angles C4'-P-C4' energy: -192.065 flat angles P-C4'-P energy: -118.232 tors. eta vs tors. theta energy: -224.400 Dist. restrs. and SS energy: 7.114 (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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2591.721262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.721262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.044413 (E_RNA) where: Base-Base interactions energy: -1757.610 where: short stacking energy: -716.143 Base-Backbone interact. energy: 0.318 local terms energy: -842.753055 where: bonds (distance) C4'-P energy: -161.119 bonds (distance) P-C4' energy: -155.005 flat angles C4'-P-C4' energy: -198.012 flat angles P-C4'-P energy: -104.580 tors. eta vs tors. theta energy: -224.036 Dist. restrs. and SS energy: 8.323 (S_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: 169 Temperature: 1.200000 Total energy: -2498.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.000334 (E_RNA) where: Base-Base interactions energy: -1726.781 where: short stacking energy: -703.371 Base-Backbone interact. energy: -0.975 local terms energy: -790.244296 where: bonds (distance) C4'-P energy: -155.559 bonds (distance) P-C4' energy: -147.818 flat angles C4'-P-C4' energy: -155.527 flat angles P-C4'-P energy: -111.689 tors. eta vs tors. theta energy: -219.652 Dist. restrs. and SS energy: 19.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2282.177111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.003880 (E_RNA) where: Base-Base interactions energy: -1550.428 where: short stacking energy: -657.740 Base-Backbone interact. energy: -2.525 local terms energy: -748.050772 where: bonds (distance) C4'-P energy: -126.702 bonds (distance) P-C4' energy: -154.135 flat angles C4'-P-C4' energy: -163.195 flat angles P-C4'-P energy: -98.410 tors. eta vs tors. theta energy: -205.609 Dist. restrs. and SS energy: 18.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2123.057695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.057695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.956794 (E_RNA) where: Base-Base interactions energy: -1484.660 where: short stacking energy: -597.325 Base-Backbone interact. energy: 3.453 local terms energy: -666.749889 where: bonds (distance) C4'-P energy: -113.083 bonds (distance) P-C4' energy: -150.810 flat angles C4'-P-C4' energy: -134.812 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -168.993 Dist. restrs. and SS energy: 24.899 (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: 169 Temperature: 1.350000 Total energy: -1957.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.316734 (E_RNA) where: Base-Base interactions energy: -1346.613 where: short stacking energy: -537.873 Base-Backbone interact. energy: -4.342 local terms energy: -635.361480 where: bonds (distance) C4'-P energy: -121.302 bonds (distance) P-C4' energy: -154.613 flat angles C4'-P-C4' energy: -136.906 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -138.956 Dist. restrs. and SS energy: 29.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -3312.197443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.197443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3315.213500 (E_RNA) where: Base-Base interactions energy: -2263.866 where: short stacking energy: -940.281 Base-Backbone interact. energy: 3.323 local terms energy: -1054.670858 where: bonds (distance) C4'-P energy: -196.964 bonds (distance) P-C4' energy: -197.783 flat angles C4'-P-C4' energy: -211.876 flat angles P-C4'-P energy: -151.355 tors. eta vs tors. theta energy: -296.693 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -3125.046908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.046908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.770967 (E_RNA) where: Base-Base interactions energy: -2165.860 where: short stacking energy: -873.291 Base-Backbone interact. energy: -0.295 local terms energy: -961.616237 where: bonds (distance) C4'-P energy: -169.490 bonds (distance) P-C4' energy: -170.182 flat angles C4'-P-C4' energy: -202.100 flat angles P-C4'-P energy: -143.220 tors. eta vs tors. theta energy: -276.624 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2964.568204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.568204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.106378 (E_RNA) where: Base-Base interactions energy: -2066.336 where: short stacking energy: -862.050 Base-Backbone interact. energy: 0.079 local terms energy: -905.849989 where: bonds (distance) C4'-P energy: -158.150 bonds (distance) P-C4' energy: -153.814 flat angles C4'-P-C4' energy: -192.477 flat angles P-C4'-P energy: -140.430 tors. eta vs tors. theta energy: -260.980 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2815.298876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.298876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.235596 (E_RNA) where: Base-Base interactions energy: -1915.891 where: short stacking energy: -792.889 Base-Backbone interact. energy: -1.614 local terms energy: -900.730658 where: bonds (distance) C4'-P energy: -167.163 bonds (distance) P-C4' energy: -160.574 flat angles C4'-P-C4' energy: -186.223 flat angles P-C4'-P energy: -127.988 tors. eta vs tors. theta energy: -258.782 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2665.027311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.027311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.788168 (E_RNA) where: Base-Base interactions energy: -1802.837 where: short stacking energy: -735.330 Base-Backbone interact. energy: -2.826 local terms energy: -869.124845 where: bonds (distance) C4'-P energy: -142.693 bonds (distance) P-C4' energy: -183.169 flat angles C4'-P-C4' energy: -185.954 flat angles P-C4'-P energy: -117.922 tors. eta vs tors. theta energy: -239.387 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2586.208652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.208652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.036587 (E_RNA) where: Base-Base interactions energy: -1748.235 where: short stacking energy: -718.002 Base-Backbone interact. energy: 1.433 local terms energy: -846.234904 where: bonds (distance) C4'-P energy: -163.440 bonds (distance) P-C4' energy: -162.810 flat angles C4'-P-C4' energy: -186.082 flat angles P-C4'-P energy: -129.513 tors. eta vs tors. theta energy: -204.391 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2503.185667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.185667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.842671 (E_RNA) where: Base-Base interactions energy: -1713.655 where: short stacking energy: -713.392 Base-Backbone interact. energy: -1.398 local terms energy: -802.789857 where: bonds (distance) C4'-P energy: -154.176 bonds (distance) P-C4' energy: -143.257 flat angles C4'-P-C4' energy: -182.263 flat angles P-C4'-P energy: -106.174 tors. eta vs tors. theta energy: -216.920 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2226.495371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.495371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.720830 (E_RNA) where: Base-Base interactions energy: -1512.787 where: short stacking energy: -651.331 Base-Backbone interact. energy: -1.932 local terms energy: -729.001653 where: bonds (distance) C4'-P energy: -124.020 bonds (distance) P-C4' energy: -154.524 flat angles C4'-P-C4' energy: -167.297 flat angles P-C4'-P energy: -95.068 tors. eta vs tors. theta energy: -188.093 Dist. restrs. and SS energy: 17.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2121.323559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.323559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.233592 (E_RNA) where: Base-Base interactions energy: -1447.910 where: short stacking energy: -567.088 Base-Backbone interact. energy: -3.602 local terms energy: -684.720974 where: bonds (distance) C4'-P energy: -137.165 bonds (distance) P-C4' energy: -134.884 flat angles C4'-P-C4' energy: -151.637 flat angles P-C4'-P energy: -101.692 tors. eta vs tors. theta energy: -159.342 Dist. restrs. and SS energy: 14.910 (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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1901.314795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.314795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.858482 (E_RNA) where: Base-Base interactions energy: -1320.561 where: short stacking energy: -542.847 Base-Backbone interact. energy: -3.240 local terms energy: -614.057580 where: bonds (distance) C4'-P energy: -140.887 bonds (distance) P-C4' energy: -131.945 flat angles C4'-P-C4' energy: -133.832 flat angles P-C4'-P energy: -81.732 tors. eta vs tors. theta energy: -125.661 Dist. restrs. and SS energy: 36.544 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -3263.024177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.024177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.270205 (E_RNA) where: Base-Base interactions energy: -2246.047 where: short stacking energy: -908.160 Base-Backbone interact. energy: -3.479 local terms energy: -1016.744315 where: bonds (distance) C4'-P energy: -176.171 bonds (distance) P-C4' energy: -198.647 flat angles C4'-P-C4' energy: -211.058 flat angles P-C4'-P energy: -132.466 tors. eta vs tors. theta energy: -298.403 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -3097.329685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.756740 (E_RNA) where: Base-Base interactions energy: -2143.281 where: short stacking energy: -855.231 Base-Backbone interact. energy: -3.056 local terms energy: -954.419750 where: bonds (distance) C4'-P energy: -167.068 bonds (distance) P-C4' energy: -190.031 flat angles C4'-P-C4' energy: -193.349 flat angles P-C4'-P energy: -127.675 tors. eta vs tors. theta energy: -276.297 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2944.810445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.810445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.044375 (E_RNA) where: Base-Base interactions energy: -2023.176 where: short stacking energy: -842.017 Base-Backbone interact. energy: 1.705 local terms energy: -930.572802 where: bonds (distance) C4'-P energy: -173.652 bonds (distance) P-C4' energy: -155.172 flat angles C4'-P-C4' energy: -186.103 flat angles P-C4'-P energy: -151.985 tors. eta vs tors. theta energy: -263.661 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2819.209275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.209275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.827638 (E_RNA) where: Base-Base interactions energy: -1919.463 where: short stacking energy: -819.983 Base-Backbone interact. energy: -2.792 local terms energy: -899.572939 where: bonds (distance) C4'-P energy: -151.474 bonds (distance) P-C4' energy: -174.797 flat angles C4'-P-C4' energy: -193.080 flat angles P-C4'-P energy: -119.417 tors. eta vs tors. theta energy: -260.805 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2712.270623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.270623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.485559 (E_RNA) where: Base-Base interactions energy: -1864.123 where: short stacking energy: -756.384 Base-Backbone interact. energy: 0.761 local terms energy: -862.123594 where: bonds (distance) C4'-P energy: -164.106 bonds (distance) P-C4' energy: -169.002 flat angles C4'-P-C4' energy: -174.345 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -232.190 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2638.905189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.905189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.114493 (E_RNA) where: Base-Base interactions energy: -1807.506 where: short stacking energy: -738.333 Base-Backbone interact. energy: -1.301 local terms energy: -834.307686 where: bonds (distance) C4'-P energy: -158.509 bonds (distance) P-C4' energy: -158.702 flat angles C4'-P-C4' energy: -164.097 flat angles P-C4'-P energy: -104.809 tors. eta vs tors. theta energy: -248.190 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2532.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.052414 (E_RNA) where: Base-Base interactions energy: -1718.439 where: short stacking energy: -717.462 Base-Backbone interact. energy: -5.938 local terms energy: -818.675190 where: bonds (distance) C4'-P energy: -167.094 bonds (distance) P-C4' energy: -143.214 flat angles C4'-P-C4' energy: -180.936 flat angles P-C4'-P energy: -97.276 tors. eta vs tors. theta energy: -230.155 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2233.300439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.300439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.655953 (E_RNA) where: Base-Base interactions energy: -1486.805 where: short stacking energy: -609.347 Base-Backbone interact. energy: -2.267 local terms energy: -767.584133 where: bonds (distance) C4'-P energy: -144.318 bonds (distance) P-C4' energy: -170.770 flat angles C4'-P-C4' energy: -174.084 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -169.059 Dist. restrs. and SS energy: 23.356 (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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2059.290246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.746080 (E_RNA) where: Base-Base interactions energy: -1411.572 where: short stacking energy: -595.115 Base-Backbone interact. energy: -3.143 local terms energy: -667.031517 where: bonds (distance) C4'-P energy: -131.000 bonds (distance) P-C4' energy: -130.186 flat angles C4'-P-C4' energy: -154.490 flat angles P-C4'-P energy: -88.521 tors. eta vs tors. theta energy: -162.835 Dist. restrs. and SS energy: 22.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1891.529261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.529261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.318696 (E_RNA) where: Base-Base interactions energy: -1310.412 where: short stacking energy: -517.328 Base-Backbone interact. energy: 8.225 local terms energy: -619.130976 where: bonds (distance) C4'-P energy: -116.099 bonds (distance) P-C4' energy: -157.790 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -81.778 tors. eta vs tors. theta energy: -114.578 Dist. restrs. and SS energy: 29.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -3283.347615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.347615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.597597 (E_RNA) where: Base-Base interactions energy: -2270.947 where: short stacking energy: -933.487 Base-Backbone interact. energy: -1.881 local terms energy: -1014.769549 where: bonds (distance) C4'-P energy: -170.126 bonds (distance) P-C4' energy: -192.576 flat angles C4'-P-C4' energy: -213.098 flat angles P-C4'-P energy: -141.363 tors. eta vs tors. theta energy: -297.607 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -3088.175569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.175569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.155644 (E_RNA) where: Base-Base interactions energy: -2122.042 where: short stacking energy: -862.821 Base-Backbone interact. energy: -3.815 local terms energy: -970.299395 where: bonds (distance) C4'-P energy: -167.969 bonds (distance) P-C4' energy: -170.339 flat angles C4'-P-C4' energy: -211.892 flat angles P-C4'-P energy: -144.709 tors. eta vs tors. theta energy: -275.390 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2942.764294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.764294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.213329 (E_RNA) where: Base-Base interactions energy: -1984.919 where: short stacking energy: -850.260 Base-Backbone interact. energy: -3.033 local terms energy: -962.260715 where: bonds (distance) C4'-P energy: -164.044 bonds (distance) P-C4' energy: -176.957 flat angles C4'-P-C4' energy: -209.316 flat angles P-C4'-P energy: -140.512 tors. eta vs tors. theta energy: -271.432 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2822.660957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.660957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.722351 (E_RNA) where: Base-Base interactions energy: -1917.785 where: short stacking energy: -820.069 Base-Backbone interact. energy: -2.991 local terms energy: -905.946344 where: bonds (distance) C4'-P energy: -166.014 bonds (distance) P-C4' energy: -171.007 flat angles C4'-P-C4' energy: -192.179 flat angles P-C4'-P energy: -112.616 tors. eta vs tors. theta energy: -264.131 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2663.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.189747 (E_RNA) where: Base-Base interactions energy: -1818.265 where: short stacking energy: -751.042 Base-Backbone interact. energy: 2.055 local terms energy: -853.979365 where: bonds (distance) C4'-P energy: -174.160 bonds (distance) P-C4' energy: -155.763 flat angles C4'-P-C4' energy: -182.605 flat angles P-C4'-P energy: -119.852 tors. eta vs tors. theta energy: -221.599 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2629.400235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.400235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.321877 (E_RNA) where: Base-Base interactions energy: -1803.420 where: short stacking energy: -742.517 Base-Backbone interact. energy: 0.058 local terms energy: -832.960110 where: bonds (distance) C4'-P energy: -145.488 bonds (distance) P-C4' energy: -150.899 flat angles C4'-P-C4' energy: -196.791 flat angles P-C4'-P energy: -119.913 tors. eta vs tors. theta energy: -219.869 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2486.294912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.294912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.201652 (E_RNA) where: Base-Base interactions energy: -1728.553 where: short stacking energy: -709.643 Base-Backbone interact. energy: -4.764 local terms energy: -757.884680 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -155.325 flat angles C4'-P-C4' energy: -161.773 flat angles P-C4'-P energy: -101.250 tors. eta vs tors. theta energy: -210.239 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2260.562943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.562943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.402787 (E_RNA) where: Base-Base interactions energy: -1499.708 where: short stacking energy: -638.040 Base-Backbone interact. energy: 1.339 local terms energy: -780.033589 where: bonds (distance) C4'-P energy: -156.929 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -172.638 flat angles P-C4'-P energy: -111.718 tors. eta vs tors. theta energy: -194.974 Dist. restrs. and SS energy: 17.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2078.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.204192 (E_RNA) where: Base-Base interactions energy: -1417.074 where: short stacking energy: -591.370 Base-Backbone interact. energy: 1.251 local terms energy: -675.381166 where: bonds (distance) C4'-P energy: -127.971 bonds (distance) P-C4' energy: -139.924 flat angles C4'-P-C4' energy: -142.358 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -170.664 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1931.490834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.490834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.392639 (E_RNA) where: Base-Base interactions energy: -1283.979 where: short stacking energy: -499.081 Base-Backbone interact. energy: -4.816 local terms energy: -670.597346 where: bonds (distance) C4'-P energy: -141.656 bonds (distance) P-C4' energy: -160.457 flat angles C4'-P-C4' energy: -147.986 flat angles P-C4'-P energy: -94.563 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 27.902 (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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -3292.623888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.623888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.280916 (E_RNA) where: Base-Base interactions energy: -2283.698 where: short stacking energy: -918.139 Base-Backbone interact. energy: -3.082 local terms energy: -1008.501050 where: bonds (distance) C4'-P energy: -192.788 bonds (distance) P-C4' energy: -171.770 flat angles C4'-P-C4' energy: -198.960 flat angles P-C4'-P energy: -143.959 tors. eta vs tors. theta energy: -301.025 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -3095.982498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.982498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.312034 (E_RNA) where: Base-Base interactions energy: -2152.264 where: short stacking energy: -877.880 Base-Backbone interact. energy: -0.905 local terms energy: -947.143360 where: bonds (distance) C4'-P energy: -176.845 bonds (distance) P-C4' energy: -177.246 flat angles C4'-P-C4' energy: -194.294 flat angles P-C4'-P energy: -118.365 tors. eta vs tors. theta energy: -280.394 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2931.164860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.164860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.583105 (E_RNA) where: Base-Base interactions energy: -1986.178 where: short stacking energy: -837.946 Base-Backbone interact. energy: -1.173 local terms energy: -947.232345 where: bonds (distance) C4'-P energy: -177.249 bonds (distance) P-C4' energy: -165.147 flat angles C4'-P-C4' energy: -199.678 flat angles P-C4'-P energy: -133.476 tors. eta vs tors. theta energy: -271.682 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2850.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.458807 (E_RNA) where: Base-Base interactions energy: -1948.061 where: short stacking energy: -849.720 Base-Backbone interact. energy: -4.476 local terms energy: -900.921565 where: bonds (distance) C4'-P energy: -156.839 bonds (distance) P-C4' energy: -162.601 flat angles C4'-P-C4' energy: -182.234 flat angles P-C4'-P energy: -130.271 tors. eta vs tors. theta energy: -268.975 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2719.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.320258 (E_RNA) where: Base-Base interactions energy: -1811.133 where: short stacking energy: -733.892 Base-Backbone interact. energy: -3.821 local terms energy: -915.365938 where: bonds (distance) C4'-P energy: -169.777 bonds (distance) P-C4' energy: -194.042 flat angles C4'-P-C4' energy: -182.759 flat angles P-C4'-P energy: -132.885 tors. eta vs tors. theta energy: -235.902 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2637.434271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.434271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.325249 (E_RNA) where: Base-Base interactions energy: -1794.508 where: short stacking energy: -741.061 Base-Backbone interact. energy: 3.254 local terms energy: -853.071007 where: bonds (distance) C4'-P energy: -172.336 bonds (distance) P-C4' energy: -151.039 flat angles C4'-P-C4' energy: -180.205 flat angles P-C4'-P energy: -116.969 tors. eta vs tors. theta energy: -232.523 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2456.960014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.960014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.349337 (E_RNA) where: Base-Base interactions energy: -1705.815 where: short stacking energy: -674.851 Base-Backbone interact. energy: 0.198 local terms energy: -762.732588 where: bonds (distance) C4'-P energy: -149.161 bonds (distance) P-C4' energy: -136.263 flat angles C4'-P-C4' energy: -168.505 flat angles P-C4'-P energy: -110.205 tors. eta vs tors. theta energy: -198.598 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2165.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.987132 (E_RNA) where: Base-Base interactions energy: -1485.974 where: short stacking energy: -596.724 Base-Backbone interact. energy: -3.640 local terms energy: -697.373098 where: bonds (distance) C4'-P energy: -137.666 bonds (distance) P-C4' energy: -143.066 flat angles C4'-P-C4' energy: -164.009 flat angles P-C4'-P energy: -80.150 tors. eta vs tors. theta energy: -172.482 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2106.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.168991 (E_RNA) where: Base-Base interactions energy: -1417.380 where: short stacking energy: -581.892 Base-Backbone interact. energy: 0.336 local terms energy: -705.124654 where: bonds (distance) C4'-P energy: -158.774 bonds (distance) P-C4' energy: -145.253 flat angles C4'-P-C4' energy: -149.612 flat angles P-C4'-P energy: -96.918 tors. eta vs tors. theta energy: -154.567 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1878.659927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.659927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.910593 (E_RNA) where: Base-Base interactions energy: -1250.633 where: short stacking energy: -508.506 Base-Backbone interact. energy: 6.401 local terms energy: -655.678610 where: bonds (distance) C4'-P energy: -144.918 bonds (distance) P-C4' energy: -151.282 flat angles C4'-P-C4' energy: -157.570 flat angles P-C4'-P energy: -77.715 tors. eta vs tors. theta energy: -124.193 Dist. restrs. and SS energy: 21.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -3297.071148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.071148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.949720 (E_RNA) where: Base-Base interactions energy: -2289.506 where: short stacking energy: -938.466 Base-Backbone interact. energy: -2.766 local terms energy: -1008.677065 where: bonds (distance) C4'-P energy: -190.389 bonds (distance) P-C4' energy: -170.411 flat angles C4'-P-C4' energy: -210.023 flat angles P-C4'-P energy: -140.421 tors. eta vs tors. theta energy: -297.433 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -3077.863027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.863027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.216733 (E_RNA) where: Base-Base interactions energy: -2132.667 where: short stacking energy: -825.974 Base-Backbone interact. energy: 0.996 local terms energy: -949.545753 where: bonds (distance) C4'-P energy: -175.813 bonds (distance) P-C4' energy: -168.285 flat angles C4'-P-C4' energy: -194.184 flat angles P-C4'-P energy: -137.197 tors. eta vs tors. theta energy: -274.066 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2965.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.191066 (E_RNA) where: Base-Base interactions energy: -2009.580 where: short stacking energy: -832.545 Base-Backbone interact. energy: -1.810 local terms energy: -957.801126 where: bonds (distance) C4'-P energy: -159.655 bonds (distance) P-C4' energy: -180.943 flat angles C4'-P-C4' energy: -209.593 flat angles P-C4'-P energy: -135.774 tors. eta vs tors. theta energy: -271.837 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2829.507727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.507727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.906706 (E_RNA) where: Base-Base interactions energy: -1921.930 where: short stacking energy: -824.109 Base-Backbone interact. energy: -1.854 local terms energy: -909.123260 where: bonds (distance) C4'-P energy: -146.973 bonds (distance) P-C4' energy: -175.370 flat angles C4'-P-C4' energy: -188.719 flat angles P-C4'-P energy: -127.335 tors. eta vs tors. theta energy: -270.727 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2702.581474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.499663 (E_RNA) where: Base-Base interactions energy: -1845.901 where: short stacking energy: -776.118 Base-Backbone interact. energy: -4.162 local terms energy: -861.436915 where: bonds (distance) C4'-P energy: -153.876 bonds (distance) P-C4' energy: -166.841 flat angles C4'-P-C4' energy: -175.561 flat angles P-C4'-P energy: -114.184 tors. eta vs tors. theta energy: -250.975 Dist. restrs. and SS energy: 8.918 (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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2600.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.034100 (E_RNA) where: Base-Base interactions energy: -1763.442 where: short stacking energy: -717.906 Base-Backbone interact. energy: -3.872 local terms energy: -841.720091 where: bonds (distance) C4'-P energy: -159.435 bonds (distance) P-C4' energy: -152.203 flat angles C4'-P-C4' energy: -178.294 flat angles P-C4'-P energy: -103.712 tors. eta vs tors. theta energy: -248.076 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2509.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.573745 (E_RNA) where: Base-Base interactions energy: -1718.311 where: short stacking energy: -714.736 Base-Backbone interact. energy: 2.105 local terms energy: -797.367100 where: bonds (distance) C4'-P energy: -139.976 bonds (distance) P-C4' energy: -154.083 flat angles C4'-P-C4' energy: -174.961 flat angles P-C4'-P energy: -107.454 tors. eta vs tors. theta energy: -220.893 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2179.590538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.590538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.313718 (E_RNA) where: Base-Base interactions energy: -1467.703 where: short stacking energy: -573.796 Base-Backbone interact. energy: -5.700 local terms energy: -729.910346 where: bonds (distance) C4'-P energy: -133.262 bonds (distance) P-C4' energy: -160.606 flat angles C4'-P-C4' energy: -159.668 flat angles P-C4'-P energy: -114.885 tors. eta vs tors. theta energy: -161.490 Dist. restrs. and SS energy: 23.723 (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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2093.141086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.141086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.217741 (E_RNA) where: Base-Base interactions energy: -1405.912 where: short stacking energy: -560.952 Base-Backbone interact. energy: 0.518 local terms energy: -701.823786 where: bonds (distance) C4'-P energy: -143.676 bonds (distance) P-C4' energy: -151.204 flat angles C4'-P-C4' energy: -158.112 flat angles P-C4'-P energy: -91.198 tors. eta vs tors. theta energy: -157.634 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1876.831945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.831945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.648384 (E_RNA) where: Base-Base interactions energy: -1259.359 where: short stacking energy: -489.054 Base-Backbone interact. energy: -3.430 local terms energy: -638.859258 where: bonds (distance) C4'-P energy: -152.218 bonds (distance) P-C4' energy: -162.557 flat angles C4'-P-C4' energy: -126.101 flat angles P-C4'-P energy: -86.778 tors. eta vs tors. theta energy: -111.206 Dist. restrs. and SS energy: 24.816 (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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -3289.101848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.101848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.390324 (E_RNA) where: Base-Base interactions energy: -2261.750 where: short stacking energy: -919.501 Base-Backbone interact. energy: 1.358 local terms energy: -1032.997640 where: bonds (distance) C4'-P energy: -189.564 bonds (distance) P-C4' energy: -184.110 flat angles C4'-P-C4' energy: -214.776 flat angles P-C4'-P energy: -154.512 tors. eta vs tors. theta energy: -290.036 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -3128.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.461194 (E_RNA) where: Base-Base interactions energy: -2153.265 where: short stacking energy: -863.658 Base-Backbone interact. energy: -3.142 local terms energy: -976.053519 where: bonds (distance) C4'-P energy: -160.950 bonds (distance) P-C4' energy: -192.287 flat angles C4'-P-C4' energy: -212.469 flat angles P-C4'-P energy: -131.895 tors. eta vs tors. theta energy: -278.452 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: 175 Temperature: 1.000000 Total energy: -2950.537864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.537864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.489937 (E_RNA) where: Base-Base interactions energy: -1981.361 where: short stacking energy: -823.327 Base-Backbone interact. energy: -0.758 local terms energy: -972.370050 where: bonds (distance) C4'-P energy: -161.598 bonds (distance) P-C4' energy: -183.085 flat angles C4'-P-C4' energy: -207.198 flat angles P-C4'-P energy: -148.386 tors. eta vs tors. theta energy: -272.103 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2780.868855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.868855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.893134 (E_RNA) where: Base-Base interactions energy: -1882.206 where: short stacking energy: -766.550 Base-Backbone interact. energy: 3.614 local terms energy: -910.300777 where: bonds (distance) C4'-P energy: -178.915 bonds (distance) P-C4' energy: -179.994 flat angles C4'-P-C4' energy: -177.857 flat angles P-C4'-P energy: -132.284 tors. eta vs tors. theta energy: -241.250 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2746.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.771214 (E_RNA) where: Base-Base interactions energy: -1848.126 where: short stacking energy: -779.701 Base-Backbone interact. energy: -1.869 local terms energy: -899.776341 where: bonds (distance) C4'-P energy: -166.197 bonds (distance) P-C4' energy: -154.691 flat angles C4'-P-C4' energy: -201.879 flat angles P-C4'-P energy: -127.043 tors. eta vs tors. theta energy: -249.967 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2520.629657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.629657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.706114 (E_RNA) where: Base-Base interactions energy: -1709.406 where: short stacking energy: -700.003 Base-Backbone interact. energy: -1.850 local terms energy: -815.450143 where: bonds (distance) C4'-P energy: -140.032 bonds (distance) P-C4' energy: -161.085 flat angles C4'-P-C4' energy: -186.646 flat angles P-C4'-P energy: -108.497 tors. eta vs tors. theta energy: -219.191 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2547.365931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.365931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.747664 (E_RNA) where: Base-Base interactions energy: -1748.232 where: short stacking energy: -721.941 Base-Backbone interact. energy: -1.188 local terms energy: -802.327917 where: bonds (distance) C4'-P energy: -152.964 bonds (distance) P-C4' energy: -129.421 flat angles C4'-P-C4' energy: -154.787 flat angles P-C4'-P energy: -136.107 tors. eta vs tors. theta energy: -229.048 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2316.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.803201 (E_RNA) where: Base-Base interactions energy: -1567.457 where: short stacking energy: -634.721 Base-Backbone interact. energy: 1.516 local terms energy: -759.862052 where: bonds (distance) C4'-P energy: -145.240 bonds (distance) P-C4' energy: -134.722 flat angles C4'-P-C4' energy: -163.223 flat angles P-C4'-P energy: -122.617 tors. eta vs tors. theta energy: -194.060 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: 175 Temperature: 1.300000 Total energy: -2109.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.750268 (E_RNA) where: Base-Base interactions energy: -1430.041 where: short stacking energy: -552.402 Base-Backbone interact. energy: -3.219 local terms energy: -694.489606 where: bonds (distance) C4'-P energy: -144.611 bonds (distance) P-C4' energy: -144.730 flat angles C4'-P-C4' energy: -155.703 flat angles P-C4'-P energy: -100.581 tors. eta vs tors. theta energy: -148.864 Dist. restrs. and SS energy: 18.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1870.678117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.678117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.262456 (E_RNA) where: Base-Base interactions energy: -1279.782 where: short stacking energy: -495.508 Base-Backbone interact. energy: 2.761 local terms energy: -611.241576 where: bonds (distance) C4'-P energy: -131.351 bonds (distance) P-C4' energy: -163.826 flat angles C4'-P-C4' energy: -127.890 flat angles P-C4'-P energy: -82.771 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -3270.709837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.709837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.747693 (E_RNA) where: Base-Base interactions energy: -2274.973 where: short stacking energy: -927.694 Base-Backbone interact. energy: -2.871 local terms energy: -997.902960 where: bonds (distance) C4'-P energy: -185.298 bonds (distance) P-C4' energy: -161.175 flat angles C4'-P-C4' energy: -209.619 flat angles P-C4'-P energy: -140.195 tors. eta vs tors. theta energy: -301.615 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -3139.047325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.047325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.863822 (E_RNA) where: Base-Base interactions energy: -2180.430 where: short stacking energy: -880.567 Base-Backbone interact. energy: -2.514 local terms energy: -959.920163 where: bonds (distance) C4'-P energy: -163.563 bonds (distance) P-C4' energy: -174.861 flat angles C4'-P-C4' energy: -198.019 flat angles P-C4'-P energy: -132.760 tors. eta vs tors. theta energy: -290.718 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -3017.296899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.296899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.150085 (E_RNA) where: Base-Base interactions energy: -2067.038 where: short stacking energy: -856.404 Base-Backbone interact. energy: -2.335 local terms energy: -950.777523 where: bonds (distance) C4'-P energy: -172.122 bonds (distance) P-C4' energy: -172.524 flat angles C4'-P-C4' energy: -210.304 flat angles P-C4'-P energy: -130.239 tors. eta vs tors. theta energy: -265.588 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2794.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.734549 (E_RNA) where: Base-Base interactions energy: -1916.832 where: short stacking energy: -790.554 Base-Backbone interact. energy: -1.479 local terms energy: -885.423092 where: bonds (distance) C4'-P energy: -169.402 bonds (distance) P-C4' energy: -162.255 flat angles C4'-P-C4' energy: -181.242 flat angles P-C4'-P energy: -127.904 tors. eta vs tors. theta energy: -244.620 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2774.192039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.192039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.529507 (E_RNA) where: Base-Base interactions energy: -1884.696 where: short stacking energy: -777.988 Base-Backbone interact. energy: -3.110 local terms energy: -890.722941 where: bonds (distance) C4'-P energy: -158.023 bonds (distance) P-C4' energy: -176.909 flat angles C4'-P-C4' energy: -181.097 flat angles P-C4'-P energy: -125.171 tors. eta vs tors. theta energy: -249.523 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2549.177362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.177362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.038101 (E_RNA) where: Base-Base interactions energy: -1716.933 where: short stacking energy: -687.399 Base-Backbone interact. energy: -3.293 local terms energy: -834.812573 where: bonds (distance) C4'-P energy: -148.867 bonds (distance) P-C4' energy: -180.123 flat angles C4'-P-C4' energy: -179.711 flat angles P-C4'-P energy: -119.389 tors. eta vs tors. theta energy: -206.723 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2506.975869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.975869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.930499 (E_RNA) where: Base-Base interactions energy: -1723.692 where: short stacking energy: -709.798 Base-Backbone interact. energy: 0.951 local terms energy: -793.189700 where: bonds (distance) C4'-P energy: -145.647 bonds (distance) P-C4' energy: -147.510 flat angles C4'-P-C4' energy: -180.315 flat angles P-C4'-P energy: -108.122 tors. eta vs tors. theta energy: -211.596 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2251.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.806439 (E_RNA) where: Base-Base interactions energy: -1551.764 where: short stacking energy: -645.258 Base-Backbone interact. energy: 2.974 local terms energy: -714.016046 where: bonds (distance) C4'-P energy: -136.128 bonds (distance) P-C4' energy: -138.752 flat angles C4'-P-C4' energy: -162.391 flat angles P-C4'-P energy: -81.442 tors. eta vs tors. theta energy: -195.304 Dist. restrs. and SS energy: 11.720 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2099.613409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.613409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.639005 (E_RNA) where: Base-Base interactions energy: -1434.688 where: short stacking energy: -560.720 Base-Backbone interact. energy: -0.824 local terms energy: -677.126971 where: bonds (distance) C4'-P energy: -167.223 bonds (distance) P-C4' energy: -128.343 flat angles C4'-P-C4' energy: -150.872 flat angles P-C4'-P energy: -82.826 tors. eta vs tors. theta energy: -147.863 Dist. restrs. and SS energy: 13.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1952.521463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.521463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.014545 (E_RNA) where: Base-Base interactions energy: -1349.754 where: short stacking energy: -544.961 Base-Backbone interact. energy: -3.048 local terms energy: -616.212329 where: bonds (distance) C4'-P energy: -124.111 bonds (distance) P-C4' energy: -151.154 flat angles C4'-P-C4' energy: -139.848 flat angles P-C4'-P energy: -75.598 tors. eta vs tors. theta energy: -125.502 Dist. restrs. and SS energy: 16.493 (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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -3296.292497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.292497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.585767 (E_RNA) where: Base-Base interactions energy: -2293.444 where: short stacking energy: -950.076 Base-Backbone interact. energy: -4.325 local terms energy: -1002.816876 where: bonds (distance) C4'-P energy: -170.710 bonds (distance) P-C4' energy: -181.694 flat angles C4'-P-C4' energy: -209.412 flat angles P-C4'-P energy: -132.534 tors. eta vs tors. theta energy: -308.467 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -3131.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.438604 (E_RNA) where: Base-Base interactions energy: -2163.606 where: short stacking energy: -860.677 Base-Backbone interact. energy: -0.337 local terms energy: -969.495471 where: bonds (distance) C4'-P energy: -175.503 bonds (distance) P-C4' energy: -181.390 flat angles C4'-P-C4' energy: -204.125 flat angles P-C4'-P energy: -123.656 tors. eta vs tors. theta energy: -284.822 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2982.493915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.493915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.758025 (E_RNA) where: Base-Base interactions energy: -2042.380 where: short stacking energy: -856.693 Base-Backbone interact. energy: -2.524 local terms energy: -942.853499 where: bonds (distance) C4'-P energy: -155.325 bonds (distance) P-C4' energy: -167.583 flat angles C4'-P-C4' energy: -198.352 flat angles P-C4'-P energy: -137.004 tors. eta vs tors. theta energy: -284.589 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2786.548122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.548122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.263383 (E_RNA) where: Base-Base interactions energy: -1907.240 where: short stacking energy: -790.607 Base-Backbone interact. energy: 5.482 local terms energy: -892.505172 where: bonds (distance) C4'-P energy: -151.958 bonds (distance) P-C4' energy: -167.337 flat angles C4'-P-C4' energy: -191.443 flat angles P-C4'-P energy: -126.156 tors. eta vs tors. theta energy: -255.611 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2709.459190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.459190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.838282 (E_RNA) where: Base-Base interactions energy: -1804.580 where: short stacking energy: -786.403 Base-Backbone interact. energy: 2.551 local terms energy: -910.809423 where: bonds (distance) C4'-P energy: -164.147 bonds (distance) P-C4' energy: -181.321 flat angles C4'-P-C4' energy: -191.459 flat angles P-C4'-P energy: -127.987 tors. eta vs tors. theta energy: -245.894 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2552.096563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.096563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.605968 (E_RNA) where: Base-Base interactions energy: -1777.244 where: short stacking energy: -725.186 Base-Backbone interact. energy: -2.304 local terms energy: -781.057470 where: bonds (distance) C4'-P energy: -155.827 bonds (distance) P-C4' energy: -137.076 flat angles C4'-P-C4' energy: -156.325 flat angles P-C4'-P energy: -122.007 tors. eta vs tors. theta energy: -209.823 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2536.871285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.871285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.554293 (E_RNA) where: Base-Base interactions energy: -1720.236 where: short stacking energy: -725.450 Base-Backbone interact. energy: 2.673 local terms energy: -831.991612 where: bonds (distance) C4'-P energy: -139.997 bonds (distance) P-C4' energy: -173.145 flat angles C4'-P-C4' energy: -181.386 flat angles P-C4'-P energy: -119.063 tors. eta vs tors. theta energy: -218.401 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2245.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.134859 (E_RNA) where: Base-Base interactions energy: -1534.145 where: short stacking energy: -624.667 Base-Backbone interact. energy: -0.473 local terms energy: -721.516659 where: bonds (distance) C4'-P energy: -141.437 bonds (distance) P-C4' energy: -146.679 flat angles C4'-P-C4' energy: -150.300 flat angles P-C4'-P energy: -96.982 tors. eta vs tors. theta energy: -186.119 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2097.099777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.099777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.400401 (E_RNA) where: Base-Base interactions energy: -1442.845 where: short stacking energy: -569.004 Base-Backbone interact. energy: -3.094 local terms energy: -682.462137 where: bonds (distance) C4'-P energy: -129.555 bonds (distance) P-C4' energy: -138.678 flat angles C4'-P-C4' energy: -161.260 flat angles P-C4'-P energy: -99.527 tors. eta vs tors. theta energy: -153.444 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1963.204315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.204315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.998955 (E_RNA) where: Base-Base interactions energy: -1321.162 where: short stacking energy: -509.208 Base-Backbone interact. energy: -3.377 local terms energy: -653.459507 where: bonds (distance) C4'-P energy: -134.899 bonds (distance) P-C4' energy: -151.176 flat angles C4'-P-C4' energy: -148.489 flat angles P-C4'-P energy: -82.028 tors. eta vs tors. theta energy: -136.868 Dist. restrs. and SS energy: 14.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -3267.416851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.416851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.447978 (E_RNA) where: Base-Base interactions energy: -2288.038 where: short stacking energy: -928.306 Base-Backbone interact. energy: 0.739 local terms energy: -984.149905 where: bonds (distance) C4'-P energy: -168.260 bonds (distance) P-C4' energy: -184.390 flat angles C4'-P-C4' energy: -204.884 flat angles P-C4'-P energy: -128.861 tors. eta vs tors. theta energy: -297.756 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -3139.704615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.704615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.184427 (E_RNA) where: Base-Base interactions energy: -2190.512 where: short stacking energy: -865.893 Base-Backbone interact. energy: -1.974 local terms energy: -949.698786 where: bonds (distance) C4'-P energy: -178.634 bonds (distance) P-C4' energy: -173.007 flat angles C4'-P-C4' energy: -203.295 flat angles P-C4'-P energy: -127.224 tors. eta vs tors. theta energy: -267.540 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -3028.942310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.942310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.126671 (E_RNA) where: Base-Base interactions energy: -2070.070 where: short stacking energy: -875.403 Base-Backbone interact. energy: -4.741 local terms energy: -957.315136 where: bonds (distance) C4'-P energy: -181.041 bonds (distance) P-C4' energy: -174.581 flat angles C4'-P-C4' energy: -187.540 flat angles P-C4'-P energy: -143.419 tors. eta vs tors. theta energy: -270.733 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2821.541150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.541150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.991062 (E_RNA) where: Base-Base interactions energy: -1903.823 where: short stacking energy: -797.776 Base-Backbone interact. energy: -0.911 local terms energy: -923.257207 where: bonds (distance) C4'-P energy: -176.916 bonds (distance) P-C4' energy: -163.682 flat angles C4'-P-C4' energy: -194.972 flat angles P-C4'-P energy: -125.109 tors. eta vs tors. theta energy: -262.577 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2692.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.604468 (E_RNA) where: Base-Base interactions energy: -1814.571 where: short stacking energy: -778.571 Base-Backbone interact. energy: -1.950 local terms energy: -880.082642 where: bonds (distance) C4'-P energy: -172.926 bonds (distance) P-C4' energy: -158.371 flat angles C4'-P-C4' energy: -184.221 flat angles P-C4'-P energy: -116.279 tors. eta vs tors. theta energy: -248.286 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2611.374137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.374137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.908003 (E_RNA) where: Base-Base interactions energy: -1778.995 where: short stacking energy: -745.387 Base-Backbone interact. energy: -0.294 local terms energy: -836.619211 where: bonds (distance) C4'-P energy: -157.573 bonds (distance) P-C4' energy: -156.381 flat angles C4'-P-C4' energy: -191.122 flat angles P-C4'-P energy: -111.947 tors. eta vs tors. theta energy: -219.596 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2521.039559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.039559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.350407 (E_RNA) where: Base-Base interactions energy: -1686.105 where: short stacking energy: -671.221 Base-Backbone interact. energy: -0.524 local terms energy: -847.721434 where: bonds (distance) C4'-P energy: -158.588 bonds (distance) P-C4' energy: -176.778 flat angles C4'-P-C4' energy: -179.318 flat angles P-C4'-P energy: -119.803 tors. eta vs tors. theta energy: -213.235 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2274.648704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.648704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.704783 (E_RNA) where: Base-Base interactions energy: -1499.472 where: short stacking energy: -629.897 Base-Backbone interact. energy: 2.237 local terms energy: -790.470010 where: bonds (distance) C4'-P energy: -142.407 bonds (distance) P-C4' energy: -153.632 flat angles C4'-P-C4' energy: -173.748 flat angles P-C4'-P energy: -120.040 tors. eta vs tors. theta energy: -200.643 Dist. restrs. and SS energy: 13.056 (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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2127.301521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.301521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.943706 (E_RNA) where: Base-Base interactions energy: -1465.164 where: short stacking energy: -610.995 Base-Backbone interact. energy: 4.629 local terms energy: -688.408841 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -140.872 flat angles C4'-P-C4' energy: -171.513 flat angles P-C4'-P energy: -79.952 tors. eta vs tors. theta energy: -169.115 Dist. restrs. and SS energy: 21.642 (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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1946.499364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.499364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.913552 (E_RNA) where: Base-Base interactions energy: -1340.382 where: short stacking energy: -514.481 Base-Backbone interact. energy: 8.233 local terms energy: -635.764233 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -135.690 flat angles C4'-P-C4' energy: -152.378 flat angles P-C4'-P energy: -88.073 tors. eta vs tors. theta energy: -136.500 Dist. restrs. and SS energy: 21.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -3246.673420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3246.673420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.880010 (E_RNA) where: Base-Base interactions energy: -2247.776 where: short stacking energy: -920.013 Base-Backbone interact. energy: -0.552 local terms energy: -1000.552653 where: bonds (distance) C4'-P energy: -187.091 bonds (distance) P-C4' energy: -199.430 flat angles C4'-P-C4' energy: -192.146 flat angles P-C4'-P energy: -134.410 tors. eta vs tors. theta energy: -287.475 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -3099.263459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.263459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.522255 (E_RNA) where: Base-Base interactions energy: -2151.915 where: short stacking energy: -866.552 Base-Backbone interact. energy: -1.661 local terms energy: -948.946897 where: bonds (distance) C4'-P energy: -157.682 bonds (distance) P-C4' energy: -172.674 flat angles C4'-P-C4' energy: -206.185 flat angles P-C4'-P energy: -136.499 tors. eta vs tors. theta energy: -275.907 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2988.450532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.450532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.239374 (E_RNA) where: Base-Base interactions energy: -2054.289 where: short stacking energy: -903.998 Base-Backbone interact. energy: -7.280 local terms energy: -930.670773 where: bonds (distance) C4'-P energy: -170.405 bonds (distance) P-C4' energy: -164.687 flat angles C4'-P-C4' energy: -197.099 flat angles P-C4'-P energy: -114.421 tors. eta vs tors. theta energy: -284.059 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2808.548555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.548555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.183331 (E_RNA) where: Base-Base interactions energy: -1933.476 where: short stacking energy: -832.005 Base-Backbone interact. energy: -2.145 local terms energy: -876.561702 where: bonds (distance) C4'-P energy: -159.951 bonds (distance) P-C4' energy: -161.506 flat angles C4'-P-C4' energy: -174.043 flat angles P-C4'-P energy: -121.714 tors. eta vs tors. theta energy: -259.347 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2696.809736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.809736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.886959 (E_RNA) where: Base-Base interactions energy: -1831.321 where: short stacking energy: -748.495 Base-Backbone interact. energy: -2.192 local terms energy: -869.374184 where: bonds (distance) C4'-P energy: -165.807 bonds (distance) P-C4' energy: -160.082 flat angles C4'-P-C4' energy: -190.143 flat angles P-C4'-P energy: -114.779 tors. eta vs tors. theta energy: -238.563 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2619.849011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.849011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.422310 (E_RNA) where: Base-Base interactions energy: -1829.718 where: short stacking energy: -746.974 Base-Backbone interact. energy: -3.052 local terms energy: -789.651910 where: bonds (distance) C4'-P energy: -124.920 bonds (distance) P-C4' energy: -154.438 flat angles C4'-P-C4' energy: -181.056 flat angles P-C4'-P energy: -93.038 tors. eta vs tors. theta energy: -236.200 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2510.666548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.666548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.846635 (E_RNA) where: Base-Base interactions energy: -1746.037 where: short stacking energy: -710.953 Base-Backbone interact. energy: -3.145 local terms energy: -774.664316 where: bonds (distance) C4'-P energy: -133.001 bonds (distance) P-C4' energy: -153.690 flat angles C4'-P-C4' energy: -168.406 flat angles P-C4'-P energy: -116.690 tors. eta vs tors. theta energy: -202.878 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2335.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.960503 (E_RNA) where: Base-Base interactions energy: -1564.524 where: short stacking energy: -632.439 Base-Backbone interact. energy: -3.746 local terms energy: -775.690922 where: bonds (distance) C4'-P energy: -143.896 bonds (distance) P-C4' energy: -163.193 flat angles C4'-P-C4' energy: -173.056 flat angles P-C4'-P energy: -100.644 tors. eta vs tors. theta energy: -194.901 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2146.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.879037 (E_RNA) where: Base-Base interactions energy: -1427.398 where: short stacking energy: -586.071 Base-Backbone interact. energy: 4.481 local terms energy: -739.961724 where: bonds (distance) C4'-P energy: -155.831 bonds (distance) P-C4' energy: -146.212 flat angles C4'-P-C4' energy: -156.696 flat angles P-C4'-P energy: -104.603 tors. eta vs tors. theta energy: -176.620 Dist. restrs. and SS energy: 16.330 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1951.863208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.863208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.871133 (E_RNA) where: Base-Base interactions energy: -1323.132 where: short stacking energy: -504.434 Base-Backbone interact. energy: -1.463 local terms energy: -644.275951 where: bonds (distance) C4'-P energy: -132.590 bonds (distance) P-C4' energy: -132.026 flat angles C4'-P-C4' energy: -164.082 flat angles P-C4'-P energy: -79.502 tors. eta vs tors. theta energy: -136.076 Dist. restrs. and SS energy: 17.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -3228.334843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.334843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.708107 (E_RNA) where: Base-Base interactions energy: -2242.767 where: short stacking energy: -908.771 Base-Backbone interact. energy: 0.087 local terms energy: -989.028504 where: bonds (distance) C4'-P energy: -169.437 bonds (distance) P-C4' energy: -184.587 flat angles C4'-P-C4' energy: -201.395 flat angles P-C4'-P energy: -135.860 tors. eta vs tors. theta energy: -297.749 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -3123.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.945524 (E_RNA) where: Base-Base interactions energy: -2149.389 where: short stacking energy: -865.220 Base-Backbone interact. energy: -2.175 local terms energy: -974.380736 where: bonds (distance) C4'-P energy: -183.974 bonds (distance) P-C4' energy: -187.521 flat angles C4'-P-C4' energy: -210.567 flat angles P-C4'-P energy: -123.262 tors. eta vs tors. theta energy: -269.056 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2996.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.822458 (E_RNA) where: Base-Base interactions energy: -2021.076 where: short stacking energy: -821.145 Base-Backbone interact. energy: -0.917 local terms energy: -976.829122 where: bonds (distance) C4'-P energy: -177.484 bonds (distance) P-C4' energy: -192.806 flat angles C4'-P-C4' energy: -198.780 flat angles P-C4'-P energy: -142.494 tors. eta vs tors. theta energy: -265.266 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2822.419304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.419304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.183615 (E_RNA) where: Base-Base interactions energy: -1928.510 where: short stacking energy: -845.930 Base-Backbone interact. energy: -2.770 local terms energy: -898.903257 where: bonds (distance) C4'-P energy: -183.271 bonds (distance) P-C4' energy: -149.081 flat angles C4'-P-C4' energy: -192.199 flat angles P-C4'-P energy: -113.682 tors. eta vs tors. theta energy: -260.670 Dist. restrs. and SS energy: 7.764 (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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2762.034605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.034605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.582805 (E_RNA) where: Base-Base interactions energy: -1864.310 where: short stacking energy: -792.894 Base-Backbone interact. energy: -4.560 local terms energy: -896.712679 where: bonds (distance) C4'-P energy: -157.507 bonds (distance) P-C4' energy: -168.007 flat angles C4'-P-C4' energy: -195.951 flat angles P-C4'-P energy: -125.243 tors. eta vs tors. theta energy: -250.005 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2592.502780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.811324 (E_RNA) where: Base-Base interactions energy: -1795.060 where: short stacking energy: -725.816 Base-Backbone interact. energy: -1.318 local terms energy: -799.433140 where: bonds (distance) C4'-P energy: -160.141 bonds (distance) P-C4' energy: -130.828 flat angles C4'-P-C4' energy: -172.148 flat angles P-C4'-P energy: -108.815 tors. eta vs tors. theta energy: -227.501 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2441.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.029712 (E_RNA) where: Base-Base interactions energy: -1692.952 where: short stacking energy: -668.406 Base-Backbone interact. energy: 0.877 local terms energy: -755.954041 where: bonds (distance) C4'-P energy: -153.008 bonds (distance) P-C4' energy: -152.258 flat angles C4'-P-C4' energy: -157.972 flat angles P-C4'-P energy: -102.029 tors. eta vs tors. theta energy: -190.687 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2235.722168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.782065 (E_RNA) where: Base-Base interactions energy: -1479.314 where: short stacking energy: -623.702 Base-Backbone interact. energy: -1.845 local terms energy: -766.623606 where: bonds (distance) C4'-P energy: -135.537 bonds (distance) P-C4' energy: -161.180 flat angles C4'-P-C4' energy: -178.267 flat angles P-C4'-P energy: -96.526 tors. eta vs tors. theta energy: -195.113 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2144.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.991910 (E_RNA) where: Base-Base interactions energy: -1463.417 where: short stacking energy: -598.495 Base-Backbone interact. energy: -0.761 local terms energy: -691.813969 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -145.585 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -116.646 tors. eta vs tors. theta energy: -158.264 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1880.864005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.564439 (E_RNA) where: Base-Base interactions energy: -1262.755 where: short stacking energy: -501.211 Base-Backbone interact. energy: -0.508 local terms energy: -638.300909 where: bonds (distance) C4'-P energy: -143.526 bonds (distance) P-C4' energy: -136.607 flat angles C4'-P-C4' energy: -163.761 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -127.371 Dist. restrs. and SS energy: 20.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -3206.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.784641 (E_RNA) where: Base-Base interactions energy: -2242.408 where: short stacking energy: -922.115 Base-Backbone interact. energy: 0.101 local terms energy: -968.478351 where: bonds (distance) C4'-P energy: -172.748 bonds (distance) P-C4' energy: -173.198 flat angles C4'-P-C4' energy: -183.414 flat angles P-C4'-P energy: -143.542 tors. eta vs tors. theta energy: -295.576 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -3104.720546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.720546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.405831 (E_RNA) where: Base-Base interactions energy: -2136.009 where: short stacking energy: -854.603 Base-Backbone interact. energy: -1.580 local terms energy: -969.817050 where: bonds (distance) C4'-P energy: -177.461 bonds (distance) P-C4' energy: -174.668 flat angles C4'-P-C4' energy: -209.704 flat angles P-C4'-P energy: -150.316 tors. eta vs tors. theta energy: -257.668 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2991.151328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.152386 (E_RNA) where: Base-Base interactions energy: -2039.659 where: short stacking energy: -872.209 Base-Backbone interact. energy: -3.862 local terms energy: -950.630783 where: bonds (distance) C4'-P energy: -182.104 bonds (distance) P-C4' energy: -178.498 flat angles C4'-P-C4' energy: -197.464 flat angles P-C4'-P energy: -125.445 tors. eta vs tors. theta energy: -267.120 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2852.708282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.708282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.029338 (E_RNA) where: Base-Base interactions energy: -1901.809 where: short stacking energy: -833.746 Base-Backbone interact. energy: -0.497 local terms energy: -955.722832 where: bonds (distance) C4'-P energy: -171.032 bonds (distance) P-C4' energy: -196.025 flat angles C4'-P-C4' energy: -195.097 flat angles P-C4'-P energy: -118.661 tors. eta vs tors. theta energy: -274.908 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2745.835205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.835205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.759155 (E_RNA) where: Base-Base interactions energy: -1864.077 where: short stacking energy: -793.030 Base-Backbone interact. energy: 2.429 local terms energy: -895.111337 where: bonds (distance) C4'-P energy: -158.001 bonds (distance) P-C4' energy: -164.975 flat angles C4'-P-C4' energy: -192.932 flat angles P-C4'-P energy: -115.722 tors. eta vs tors. theta energy: -263.482 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2573.896484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.896484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.255092 (E_RNA) where: Base-Base interactions energy: -1743.038 where: short stacking energy: -729.040 Base-Backbone interact. energy: -0.040 local terms energy: -838.177288 where: bonds (distance) C4'-P energy: -154.731 bonds (distance) P-C4' energy: -174.706 flat angles C4'-P-C4' energy: -172.296 flat angles P-C4'-P energy: -109.745 tors. eta vs tors. theta energy: -226.699 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2474.002559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.002559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.104229 (E_RNA) where: Base-Base interactions energy: -1709.820 where: short stacking energy: -694.378 Base-Backbone interact. energy: -0.790 local terms energy: -773.494398 where: bonds (distance) C4'-P energy: -134.822 bonds (distance) P-C4' energy: -150.315 flat angles C4'-P-C4' energy: -164.329 flat angles P-C4'-P energy: -104.381 tors. eta vs tors. theta energy: -219.647 Dist. restrs. and SS energy: 10.102 (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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2273.803632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.803632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.221147 (E_RNA) where: Base-Base interactions energy: -1542.460 where: short stacking energy: -619.049 Base-Backbone interact. energy: -4.144 local terms energy: -746.617267 where: bonds (distance) C4'-P energy: -162.115 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -175.333 flat angles P-C4'-P energy: -104.945 tors. eta vs tors. theta energy: -162.997 Dist. restrs. and SS energy: 19.418 (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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2098.262484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.262484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.692543 (E_RNA) where: Base-Base interactions energy: -1423.038 where: short stacking energy: -566.515 Base-Backbone interact. energy: -3.212 local terms energy: -688.442213 where: bonds (distance) C4'-P energy: -144.264 bonds (distance) P-C4' energy: -133.038 flat angles C4'-P-C4' energy: -167.532 flat angles P-C4'-P energy: -95.279 tors. eta vs tors. theta energy: -148.329 Dist. restrs. and SS energy: 16.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1840.005482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.005482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.734510 (E_RNA) where: Base-Base interactions energy: -1241.921 where: short stacking energy: -495.183 Base-Backbone interact. energy: -3.021 local terms energy: -623.792898 where: bonds (distance) C4'-P energy: -145.042 bonds (distance) P-C4' energy: -143.468 flat angles C4'-P-C4' energy: -148.124 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -137.058 Dist. restrs. and SS energy: 28.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -3233.561035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3233.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.775693 (E_RNA) where: Base-Base interactions energy: -2236.923 where: short stacking energy: -913.837 Base-Backbone interact. energy: 0.768 local terms energy: -1001.621466 where: bonds (distance) C4'-P energy: -182.753 bonds (distance) P-C4' energy: -187.707 flat angles C4'-P-C4' energy: -200.689 flat angles P-C4'-P energy: -141.392 tors. eta vs tors. theta energy: -289.080 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: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -3060.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.142951 (E_RNA) where: Base-Base interactions energy: -2103.674 where: short stacking energy: -856.499 Base-Backbone interact. energy: 0.076 local terms energy: -960.544948 where: bonds (distance) C4'-P energy: -166.817 bonds (distance) P-C4' energy: -185.354 flat angles C4'-P-C4' energy: -216.679 flat angles P-C4'-P energy: -127.278 tors. eta vs tors. theta energy: -264.418 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2978.626036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.626036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.617693 (E_RNA) where: Base-Base interactions energy: -2021.871 where: short stacking energy: -869.239 Base-Backbone interact. energy: 2.090 local terms energy: -963.836443 where: bonds (distance) C4'-P energy: -173.167 bonds (distance) P-C4' energy: -177.217 flat angles C4'-P-C4' energy: -204.166 flat angles P-C4'-P energy: -133.657 tors. eta vs tors. theta energy: -275.629 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2851.291873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.291873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.404946 (E_RNA) where: Base-Base interactions energy: -1940.352 where: short stacking energy: -774.964 Base-Backbone interact. energy: -3.687 local terms energy: -911.365695 where: bonds (distance) C4'-P energy: -161.051 bonds (distance) P-C4' energy: -156.799 flat angles C4'-P-C4' energy: -193.474 flat angles P-C4'-P energy: -134.774 tors. eta vs tors. theta energy: -265.269 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2742.853179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.853179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.952675 (E_RNA) where: Base-Base interactions energy: -1890.237 where: short stacking energy: -788.581 Base-Backbone interact. energy: -4.188 local terms energy: -852.527870 where: bonds (distance) C4'-P energy: -172.205 bonds (distance) P-C4' energy: -152.167 flat angles C4'-P-C4' energy: -179.181 flat angles P-C4'-P energy: -106.703 tors. eta vs tors. theta energy: -242.272 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2617.996270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.996270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.127310 (E_RNA) where: Base-Base interactions energy: -1770.219 where: short stacking energy: -744.893 Base-Backbone interact. energy: -2.857 local terms energy: -850.051241 where: bonds (distance) C4'-P energy: -143.973 bonds (distance) P-C4' energy: -169.827 flat angles C4'-P-C4' energy: -182.790 flat angles P-C4'-P energy: -123.202 tors. eta vs tors. theta energy: -230.259 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2467.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.846605 (E_RNA) where: Base-Base interactions energy: -1691.517 where: short stacking energy: -678.333 Base-Backbone interact. energy: 0.350 local terms energy: -783.679859 where: bonds (distance) C4'-P energy: -160.125 bonds (distance) P-C4' energy: -138.544 flat angles C4'-P-C4' energy: -165.145 flat angles P-C4'-P energy: -110.497 tors. eta vs tors. theta energy: -209.369 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2314.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.858362 (E_RNA) where: Base-Base interactions energy: -1610.427 where: short stacking energy: -661.663 Base-Backbone interact. energy: 1.604 local terms energy: -718.034733 where: bonds (distance) C4'-P energy: -141.716 bonds (distance) P-C4' energy: -156.220 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -196.200 Dist. restrs. and SS energy: 12.320 (S_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: 182 Temperature: 1.300000 Total energy: -2179.010098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.010098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.257911 (E_RNA) where: Base-Base interactions energy: -1499.484 where: short stacking energy: -585.860 Base-Backbone interact. energy: -2.643 local terms energy: -690.131274 where: bonds (distance) C4'-P energy: -134.713 bonds (distance) P-C4' energy: -150.929 flat angles C4'-P-C4' energy: -156.825 flat angles P-C4'-P energy: -98.002 tors. eta vs tors. theta energy: -149.663 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1904.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.536248 (E_RNA) where: Base-Base interactions energy: -1287.805 where: short stacking energy: -517.246 Base-Backbone interact. energy: 0.494 local terms energy: -634.224852 where: bonds (distance) C4'-P energy: -102.789 bonds (distance) P-C4' energy: -173.741 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -72.534 tors. eta vs tors. theta energy: -144.950 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -3237.400414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.400414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3240.083751 (E_RNA) where: Base-Base interactions energy: -2238.038 where: short stacking energy: -923.808 Base-Backbone interact. energy: -1.265 local terms energy: -1000.780767 where: bonds (distance) C4'-P energy: -172.283 bonds (distance) P-C4' energy: -174.411 flat angles C4'-P-C4' energy: -209.237 flat angles P-C4'-P energy: -148.682 tors. eta vs tors. theta energy: -296.168 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -3122.455537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.455537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.856980 (E_RNA) where: Base-Base interactions energy: -2148.571 where: short stacking energy: -864.827 Base-Backbone interact. energy: -1.778 local terms energy: -975.508052 where: bonds (distance) C4'-P energy: -186.181 bonds (distance) P-C4' energy: -168.884 flat angles C4'-P-C4' energy: -202.592 flat angles P-C4'-P energy: -136.044 tors. eta vs tors. theta energy: -281.807 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2983.685104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.685104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.509312 (E_RNA) where: Base-Base interactions energy: -2031.643 where: short stacking energy: -872.156 Base-Backbone interact. energy: -5.788 local terms energy: -950.078513 where: bonds (distance) C4'-P energy: -176.412 bonds (distance) P-C4' energy: -163.591 flat angles C4'-P-C4' energy: -200.094 flat angles P-C4'-P energy: -131.501 tors. eta vs tors. theta energy: -278.480 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2811.436932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.436932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.224109 (E_RNA) where: Base-Base interactions energy: -1928.403 where: short stacking energy: -799.885 Base-Backbone interact. energy: -1.195 local terms energy: -886.626666 where: bonds (distance) C4'-P energy: -149.458 bonds (distance) P-C4' energy: -149.512 flat angles C4'-P-C4' energy: -194.112 flat angles P-C4'-P energy: -125.432 tors. eta vs tors. theta energy: -268.113 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2759.671009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.671009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.980937 (E_RNA) where: Base-Base interactions energy: -1879.867 where: short stacking energy: -796.009 Base-Backbone interact. energy: -4.389 local terms energy: -880.725620 where: bonds (distance) C4'-P energy: -147.450 bonds (distance) P-C4' energy: -175.246 flat angles C4'-P-C4' energy: -175.809 flat angles P-C4'-P energy: -140.386 tors. eta vs tors. theta energy: -241.835 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2611.388092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.388092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.573807 (E_RNA) where: Base-Base interactions energy: -1804.236 where: short stacking energy: -777.851 Base-Backbone interact. energy: 5.673 local terms energy: -823.010854 where: bonds (distance) C4'-P energy: -130.869 bonds (distance) P-C4' energy: -168.408 flat angles C4'-P-C4' energy: -178.283 flat angles P-C4'-P energy: -118.672 tors. eta vs tors. theta energy: -226.779 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2436.919464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.919464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.833051 (E_RNA) where: Base-Base interactions energy: -1653.476 where: short stacking energy: -674.769 Base-Backbone interact. energy: 0.815 local terms energy: -790.171797 where: bonds (distance) C4'-P energy: -156.922 bonds (distance) P-C4' energy: -149.234 flat angles C4'-P-C4' energy: -160.954 flat angles P-C4'-P energy: -113.500 tors. eta vs tors. theta energy: -209.562 Dist. restrs. and SS energy: 5.914 (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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2276.112306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.112306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.539716 (E_RNA) where: Base-Base interactions energy: -1562.220 where: short stacking energy: -619.764 Base-Backbone interact. energy: -1.724 local terms energy: -721.595838 where: bonds (distance) C4'-P energy: -137.112 bonds (distance) P-C4' energy: -136.946 flat angles C4'-P-C4' energy: -153.652 flat angles P-C4'-P energy: -111.888 tors. eta vs tors. theta energy: -181.999 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2192.152505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.152505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.909853 (E_RNA) where: Base-Base interactions energy: -1499.032 where: short stacking energy: -615.684 Base-Backbone interact. energy: 0.122 local terms energy: -706.999932 where: bonds (distance) C4'-P energy: -141.751 bonds (distance) P-C4' energy: -143.053 flat angles C4'-P-C4' energy: -151.644 flat angles P-C4'-P energy: -96.445 tors. eta vs tors. theta energy: -174.107 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: 183 Temperature: 1.350000 Total energy: -1917.265121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.265121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.314150 (E_RNA) where: Base-Base interactions energy: -1296.494 where: short stacking energy: -478.681 Base-Backbone interact. energy: -0.820 local terms energy: -641.000358 where: bonds (distance) C4'-P energy: -138.948 bonds (distance) P-C4' energy: -155.286 flat angles C4'-P-C4' energy: -134.675 flat angles P-C4'-P energy: -89.759 tors. eta vs tors. theta energy: -122.332 Dist. restrs. and SS energy: 21.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -3216.830592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.830592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.379455 (E_RNA) where: Base-Base interactions energy: -2234.955 where: short stacking energy: -908.266 Base-Backbone interact. energy: -2.874 local terms energy: -981.549787 where: bonds (distance) C4'-P energy: -189.950 bonds (distance) P-C4' energy: -183.187 flat angles C4'-P-C4' energy: -196.929 flat angles P-C4'-P energy: -129.010 tors. eta vs tors. theta energy: -282.473 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -3099.817723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.817723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.714297 (E_RNA) where: Base-Base interactions energy: -2140.632 where: short stacking energy: -870.877 Base-Backbone interact. energy: -4.047 local terms energy: -963.034570 where: bonds (distance) C4'-P energy: -176.804 bonds (distance) P-C4' energy: -173.994 flat angles C4'-P-C4' energy: -206.787 flat angles P-C4'-P energy: -123.542 tors. eta vs tors. theta energy: -281.906 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2985.957759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.957759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.792745 (E_RNA) where: Base-Base interactions energy: -2047.200 where: short stacking energy: -851.145 Base-Backbone interact. energy: -3.543 local terms energy: -939.049327 where: bonds (distance) C4'-P energy: -150.620 bonds (distance) P-C4' energy: -184.140 flat angles C4'-P-C4' energy: -197.487 flat angles P-C4'-P energy: -129.247 tors. eta vs tors. theta energy: -277.556 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2816.756235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.756235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.793140 (E_RNA) where: Base-Base interactions energy: -1914.216 where: short stacking energy: -824.519 Base-Backbone interact. energy: -1.386 local terms energy: -906.190329 where: bonds (distance) C4'-P energy: -152.379 bonds (distance) P-C4' energy: -168.282 flat angles C4'-P-C4' energy: -204.247 flat angles P-C4'-P energy: -108.562 tors. eta vs tors. theta energy: -272.720 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2759.914373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.914373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.221375 (E_RNA) where: Base-Base interactions energy: -1878.797 where: short stacking energy: -788.727 Base-Backbone interact. energy: -3.480 local terms energy: -883.944530 where: bonds (distance) C4'-P energy: -167.979 bonds (distance) P-C4' energy: -181.183 flat angles C4'-P-C4' energy: -176.469 flat angles P-C4'-P energy: -122.700 tors. eta vs tors. theta energy: -235.613 Dist. restrs. and SS energy: 6.307 (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: 184 Temperature: 1.150000 Total energy: -2589.310194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.544465 (E_RNA) where: Base-Base interactions energy: -1765.175 where: short stacking energy: -715.987 Base-Backbone interact. energy: 1.110 local terms energy: -833.479773 where: bonds (distance) C4'-P energy: -161.989 bonds (distance) P-C4' energy: -143.690 flat angles C4'-P-C4' energy: -187.941 flat angles P-C4'-P energy: -121.558 tors. eta vs tors. theta energy: -218.302 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2447.996830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.996830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.945501 (E_RNA) where: Base-Base interactions energy: -1688.901 where: short stacking energy: -691.672 Base-Backbone interact. energy: -3.031 local terms energy: -769.014079 where: bonds (distance) C4'-P energy: -137.928 bonds (distance) P-C4' energy: -169.284 flat angles C4'-P-C4' energy: -159.333 flat angles P-C4'-P energy: -116.382 tors. eta vs tors. theta energy: -186.089 Dist. restrs. and SS energy: 12.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2308.162554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.162554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.252801 (E_RNA) where: Base-Base interactions energy: -1563.459 where: short stacking energy: -631.395 Base-Backbone interact. energy: 4.725 local terms energy: -771.518213 where: bonds (distance) C4'-P energy: -142.083 bonds (distance) P-C4' energy: -164.456 flat angles C4'-P-C4' energy: -176.095 flat angles P-C4'-P energy: -100.022 tors. eta vs tors. theta energy: -188.862 Dist. restrs. and SS energy: 22.090 (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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2153.949314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.949314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.576755 (E_RNA) where: Base-Base interactions energy: -1434.163 where: short stacking energy: -581.839 Base-Backbone interact. energy: -5.082 local terms energy: -733.331794 where: bonds (distance) C4'-P energy: -141.870 bonds (distance) P-C4' energy: -152.148 flat angles C4'-P-C4' energy: -169.654 flat angles P-C4'-P energy: -97.443 tors. eta vs tors. theta energy: -172.217 Dist. restrs. and SS energy: 18.627 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1920.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.444598 (E_RNA) where: Base-Base interactions energy: -1267.218 where: short stacking energy: -485.231 Base-Backbone interact. energy: 4.425 local terms energy: -680.652556 where: bonds (distance) C4'-P energy: -157.030 bonds (distance) P-C4' energy: -146.602 flat angles C4'-P-C4' energy: -146.226 flat angles P-C4'-P energy: -104.324 tors. eta vs tors. theta energy: -126.469 Dist. restrs. and SS energy: 22.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -3217.377267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.377267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3222.210114 (E_RNA) where: Base-Base interactions energy: -2194.793 where: short stacking energy: -895.464 Base-Backbone interact. energy: -1.593 local terms energy: -1025.824012 where: bonds (distance) C4'-P energy: -197.426 bonds (distance) P-C4' energy: -194.166 flat angles C4'-P-C4' energy: -211.790 flat angles P-C4'-P energy: -138.076 tors. eta vs tors. theta energy: -284.366 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -3068.518601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.518601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.475608 (E_RNA) where: Base-Base interactions energy: -2099.294 where: short stacking energy: -858.723 Base-Backbone interact. energy: -3.308 local terms energy: -971.873435 where: bonds (distance) C4'-P energy: -160.398 bonds (distance) P-C4' energy: -187.641 flat angles C4'-P-C4' energy: -203.576 flat angles P-C4'-P energy: -136.275 tors. eta vs tors. theta energy: -283.983 Dist. restrs. and SS energy: 5.957 (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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2986.815485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.815485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.155225 (E_RNA) where: Base-Base interactions energy: -2045.659 where: short stacking energy: -873.591 Base-Backbone interact. energy: -2.751 local terms energy: -940.745762 where: bonds (distance) C4'-P energy: -153.055 bonds (distance) P-C4' energy: -148.966 flat angles C4'-P-C4' energy: -207.432 flat angles P-C4'-P energy: -143.380 tors. eta vs tors. theta energy: -287.912 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2887.293845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.293845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.309952 (E_RNA) where: Base-Base interactions energy: -1970.203 where: short stacking energy: -859.896 Base-Backbone interact. energy: -2.604 local terms energy: -918.502830 where: bonds (distance) C4'-P energy: -163.516 bonds (distance) P-C4' energy: -145.435 flat angles C4'-P-C4' energy: -207.272 flat angles P-C4'-P energy: -123.986 tors. eta vs tors. theta energy: -278.294 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2721.057930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.057930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.712804 (E_RNA) where: Base-Base interactions energy: -1856.809 where: short stacking energy: -761.299 Base-Backbone interact. energy: -1.019 local terms energy: -866.884698 where: bonds (distance) C4'-P energy: -164.441 bonds (distance) P-C4' energy: -154.028 flat angles C4'-P-C4' energy: -185.023 flat angles P-C4'-P energy: -124.835 tors. eta vs tors. theta energy: -238.558 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2579.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.945885 (E_RNA) where: Base-Base interactions energy: -1724.055 where: short stacking energy: -699.245 Base-Backbone interact. energy: -3.675 local terms energy: -858.216809 where: bonds (distance) C4'-P energy: -162.124 bonds (distance) P-C4' energy: -145.292 flat angles C4'-P-C4' energy: -181.037 flat angles P-C4'-P energy: -121.627 tors. eta vs tors. theta energy: -248.137 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2455.379997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.747897 (E_RNA) where: Base-Base interactions energy: -1707.977 where: short stacking energy: -695.260 Base-Backbone interact. energy: -2.754 local terms energy: -753.017304 where: bonds (distance) C4'-P energy: -122.496 bonds (distance) P-C4' energy: -140.568 flat angles C4'-P-C4' energy: -178.371 flat angles P-C4'-P energy: -102.800 tors. eta vs tors. theta energy: -208.783 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2289.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.546504 (E_RNA) where: Base-Base interactions energy: -1580.409 where: short stacking energy: -683.087 Base-Backbone interact. energy: 1.449 local terms energy: -727.586784 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -131.045 flat angles C4'-P-C4' energy: -160.308 flat angles P-C4'-P energy: -83.761 tors. eta vs tors. theta energy: -197.795 Dist. restrs. and SS energy: 16.720 (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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2136.098356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.098356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.937491 (E_RNA) where: Base-Base interactions energy: -1454.733 where: short stacking energy: -613.566 Base-Backbone interact. energy: -0.745 local terms energy: -696.459265 where: bonds (distance) C4'-P energy: -146.326 bonds (distance) P-C4' energy: -129.473 flat angles C4'-P-C4' energy: -162.041 flat angles P-C4'-P energy: -98.052 tors. eta vs tors. theta energy: -160.568 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1899.258318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.258318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.864122 (E_RNA) where: Base-Base interactions energy: -1275.796 where: short stacking energy: -515.549 Base-Backbone interact. energy: 5.463 local terms energy: -659.531014 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -138.317 flat angles C4'-P-C4' energy: -146.919 flat angles P-C4'-P energy: -85.406 tors. eta vs tors. theta energy: -141.167 Dist. restrs. and SS energy: 30.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -3256.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.171129 (E_RNA) where: Base-Base interactions energy: -2263.532 where: short stacking energy: -928.221 Base-Backbone interact. energy: -0.516 local terms energy: -996.122455 where: bonds (distance) C4'-P energy: -182.467 bonds (distance) P-C4' energy: -183.661 flat angles C4'-P-C4' energy: -213.720 flat angles P-C4'-P energy: -125.165 tors. eta vs tors. theta energy: -291.109 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -3105.318445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.693190 (E_RNA) where: Base-Base interactions energy: -2133.922 where: short stacking energy: -846.410 Base-Backbone interact. energy: 3.715 local terms energy: -980.486441 where: bonds (distance) C4'-P energy: -172.219 bonds (distance) P-C4' energy: -175.428 flat angles C4'-P-C4' energy: -213.224 flat angles P-C4'-P energy: -140.737 tors. eta vs tors. theta energy: -278.877 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -3011.215640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.215640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.442779 (E_RNA) where: Base-Base interactions energy: -2058.350 where: short stacking energy: -860.332 Base-Backbone interact. energy: -2.919 local terms energy: -955.173594 where: bonds (distance) C4'-P energy: -161.493 bonds (distance) P-C4' energy: -151.882 flat angles C4'-P-C4' energy: -214.484 flat angles P-C4'-P energy: -143.710 tors. eta vs tors. theta energy: -283.605 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2864.096118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.096118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.735366 (E_RNA) where: Base-Base interactions energy: -1933.569 where: short stacking energy: -820.409 Base-Backbone interact. energy: -1.470 local terms energy: -932.695806 where: bonds (distance) C4'-P energy: -177.337 bonds (distance) P-C4' energy: -169.436 flat angles C4'-P-C4' energy: -192.513 flat angles P-C4'-P energy: -128.834 tors. eta vs tors. theta energy: -264.576 Dist. restrs. and SS energy: 3.639 (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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2733.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.448107 (E_RNA) where: Base-Base interactions energy: -1881.876 where: short stacking energy: -775.214 Base-Backbone interact. energy: -2.019 local terms energy: -853.553754 where: bonds (distance) C4'-P energy: -158.109 bonds (distance) P-C4' energy: -153.707 flat angles C4'-P-C4' energy: -184.432 flat angles P-C4'-P energy: -128.218 tors. eta vs tors. theta energy: -229.088 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2556.826752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.826752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.821888 (E_RNA) where: Base-Base interactions energy: -1750.254 where: short stacking energy: -716.294 Base-Backbone interact. energy: 0.698 local terms energy: -815.266346 where: bonds (distance) C4'-P energy: -138.722 bonds (distance) P-C4' energy: -170.408 flat angles C4'-P-C4' energy: -174.328 flat angles P-C4'-P energy: -111.524 tors. eta vs tors. theta energy: -220.285 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2466.126732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.126732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.046265 (E_RNA) where: Base-Base interactions energy: -1669.367 where: short stacking energy: -677.686 Base-Backbone interact. energy: -1.229 local terms energy: -805.450044 where: bonds (distance) C4'-P energy: -149.845 bonds (distance) P-C4' energy: -171.528 flat angles C4'-P-C4' energy: -169.769 flat angles P-C4'-P energy: -111.130 tors. eta vs tors. theta energy: -203.178 Dist. restrs. and SS energy: 9.920 (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: 186 Temperature: 1.250000 Total energy: -2297.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.105870 (E_RNA) where: Base-Base interactions energy: -1547.951 where: short stacking energy: -618.398 Base-Backbone interact. energy: 0.806 local terms energy: -758.960363 where: bonds (distance) C4'-P energy: -151.620 bonds (distance) P-C4' energy: -161.436 flat angles C4'-P-C4' energy: -165.823 flat angles P-C4'-P energy: -107.117 tors. eta vs tors. theta energy: -172.964 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2135.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.848461 (E_RNA) where: Base-Base interactions energy: -1391.547 where: short stacking energy: -555.496 Base-Backbone interact. energy: -1.473 local terms energy: -755.827738 where: bonds (distance) C4'-P energy: -150.354 bonds (distance) P-C4' energy: -156.209 flat angles C4'-P-C4' energy: -169.652 flat angles P-C4'-P energy: -108.873 tors. eta vs tors. theta energy: -170.740 Dist. restrs. and SS energy: 13.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1998.357846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.357846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.263502 (E_RNA) where: Base-Base interactions energy: -1316.836 where: short stacking energy: -552.294 Base-Backbone interact. energy: -0.711 local terms energy: -706.715657 where: bonds (distance) C4'-P energy: -135.146 bonds (distance) P-C4' energy: -143.427 flat angles C4'-P-C4' energy: -152.358 flat angles P-C4'-P energy: -112.100 tors. eta vs tors. theta energy: -163.684 Dist. restrs. and SS energy: 25.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -3258.572880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.012837 (E_RNA) where: Base-Base interactions energy: -2245.704 where: short stacking energy: -917.652 Base-Backbone interact. energy: -4.096 local terms energy: -1014.211854 where: bonds (distance) C4'-P energy: -175.989 bonds (distance) P-C4' energy: -183.220 flat angles C4'-P-C4' energy: -205.459 flat angles P-C4'-P energy: -147.043 tors. eta vs tors. theta energy: -302.501 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -3078.161701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.161701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.334226 (E_RNA) where: Base-Base interactions energy: -2145.722 where: short stacking energy: -855.343 Base-Backbone interact. energy: -2.062 local terms energy: -937.550290 where: bonds (distance) C4'-P energy: -159.330 bonds (distance) P-C4' energy: -174.108 flat angles C4'-P-C4' energy: -199.110 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -286.999 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -3009.526132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.526132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.703783 (E_RNA) where: Base-Base interactions energy: -2065.514 where: short stacking energy: -889.994 Base-Backbone interact. energy: -1.916 local terms energy: -946.273060 where: bonds (distance) C4'-P energy: -173.656 bonds (distance) P-C4' energy: -168.443 flat angles C4'-P-C4' energy: -195.913 flat angles P-C4'-P energy: -125.804 tors. eta vs tors. theta energy: -282.457 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2827.394883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.394883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.687857 (E_RNA) where: Base-Base interactions energy: -1918.616 where: short stacking energy: -815.432 Base-Backbone interact. energy: 4.132 local terms energy: -918.203829 where: bonds (distance) C4'-P energy: -160.869 bonds (distance) P-C4' energy: -179.817 flat angles C4'-P-C4' energy: -190.151 flat angles P-C4'-P energy: -115.583 tors. eta vs tors. theta energy: -271.784 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2729.312912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.312912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.540100 (E_RNA) where: Base-Base interactions energy: -1890.392 where: short stacking energy: -794.467 Base-Backbone interact. energy: -4.113 local terms energy: -840.035087 where: bonds (distance) C4'-P energy: -130.092 bonds (distance) P-C4' energy: -162.655 flat angles C4'-P-C4' energy: -185.705 flat angles P-C4'-P energy: -115.802 tors. eta vs tors. theta energy: -245.780 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2613.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.521482 (E_RNA) where: Base-Base interactions energy: -1732.819 where: short stacking energy: -715.602 Base-Backbone interact. energy: -3.860 local terms energy: -890.843016 where: bonds (distance) C4'-P energy: -173.201 bonds (distance) P-C4' energy: -169.032 flat angles C4'-P-C4' energy: -194.712 flat angles P-C4'-P energy: -119.060 tors. eta vs tors. theta energy: -234.838 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: 187 Temperature: 1.200000 Total energy: -2445.044166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.044166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.722715 (E_RNA) where: Base-Base interactions energy: -1675.525 where: short stacking energy: -674.249 Base-Backbone interact. energy: -3.499 local terms energy: -780.698469 where: bonds (distance) C4'-P energy: -155.609 bonds (distance) P-C4' energy: -118.476 flat angles C4'-P-C4' energy: -193.554 flat angles P-C4'-P energy: -108.412 tors. eta vs tors. theta energy: -204.647 Dist. restrs. and SS energy: 14.679 (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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2281.438921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.438921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.898398 (E_RNA) where: Base-Base interactions energy: -1512.723 where: short stacking energy: -601.849 Base-Backbone interact. energy: -2.337 local terms energy: -779.838708 where: bonds (distance) C4'-P energy: -159.610 bonds (distance) P-C4' energy: -165.627 flat angles C4'-P-C4' energy: -176.398 flat angles P-C4'-P energy: -104.616 tors. eta vs tors. theta energy: -173.588 Dist. restrs. and SS energy: 13.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2094.271395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.271395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.847345 (E_RNA) where: Base-Base interactions energy: -1403.871 where: short stacking energy: -580.053 Base-Backbone interact. energy: -5.588 local terms energy: -703.388625 where: bonds (distance) C4'-P energy: -154.099 bonds (distance) P-C4' energy: -141.772 flat angles C4'-P-C4' energy: -148.618 flat angles P-C4'-P energy: -106.906 tors. eta vs tors. theta energy: -151.994 Dist. restrs. and SS energy: 18.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -2005.788111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.788111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.412623 (E_RNA) where: Base-Base interactions energy: -1368.835 where: short stacking energy: -563.411 Base-Backbone interact. energy: -0.914 local terms energy: -650.663696 where: bonds (distance) C4'-P energy: -139.223 bonds (distance) P-C4' energy: -103.833 flat angles C4'-P-C4' energy: -163.060 flat angles P-C4'-P energy: -93.372 tors. eta vs tors. theta energy: -151.175 Dist. restrs. and SS energy: 14.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -3274.728429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.728429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.502212 (E_RNA) where: Base-Base interactions energy: -2256.824 where: short stacking energy: -931.389 Base-Backbone interact. energy: 1.584 local terms energy: -1024.261819 where: bonds (distance) C4'-P energy: -180.180 bonds (distance) P-C4' energy: -185.611 flat angles C4'-P-C4' energy: -217.417 flat angles P-C4'-P energy: -136.719 tors. eta vs tors. theta energy: -304.336 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -3100.885376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.885376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.191428 (E_RNA) where: Base-Base interactions energy: -2121.489 where: short stacking energy: -854.406 Base-Backbone interact. energy: -0.464 local terms energy: -983.237875 where: bonds (distance) C4'-P energy: -191.307 bonds (distance) P-C4' energy: -186.933 flat angles C4'-P-C4' energy: -199.679 flat angles P-C4'-P energy: -124.839 tors. eta vs tors. theta energy: -280.480 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -3027.994506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.994506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.420091 (E_RNA) where: Base-Base interactions energy: -2088.753 where: short stacking energy: -871.581 Base-Backbone interact. energy: -1.341 local terms energy: -941.325846 where: bonds (distance) C4'-P energy: -175.915 bonds (distance) P-C4' energy: -173.468 flat angles C4'-P-C4' energy: -196.048 flat angles P-C4'-P energy: -126.554 tors. eta vs tors. theta energy: -269.341 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2855.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.216698 (E_RNA) where: Base-Base interactions energy: -1951.427 where: short stacking energy: -826.237 Base-Backbone interact. energy: -2.756 local terms energy: -904.034449 where: bonds (distance) C4'-P energy: -162.596 bonds (distance) P-C4' energy: -166.095 flat angles C4'-P-C4' energy: -195.240 flat angles P-C4'-P energy: -128.885 tors. eta vs tors. theta energy: -251.218 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2772.077142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.077142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.532065 (E_RNA) where: Base-Base interactions energy: -1894.510 where: short stacking energy: -776.279 Base-Backbone interact. energy: 0.115 local terms energy: -883.137010 where: bonds (distance) C4'-P energy: -157.337 bonds (distance) P-C4' energy: -158.256 flat angles C4'-P-C4' energy: -188.297 flat angles P-C4'-P energy: -131.413 tors. eta vs tors. theta energy: -247.835 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2506.437670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.437670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.355898 (E_RNA) where: Base-Base interactions energy: -1719.089 where: short stacking energy: -707.905 Base-Backbone interact. energy: -1.965 local terms energy: -795.301921 where: bonds (distance) C4'-P energy: -169.783 bonds (distance) P-C4' energy: -153.316 flat angles C4'-P-C4' energy: -172.125 flat angles P-C4'-P energy: -105.210 tors. eta vs tors. theta energy: -194.869 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2405.282741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.282741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.055298 (E_RNA) where: Base-Base interactions energy: -1622.361 where: short stacking energy: -654.694 Base-Backbone interact. energy: -1.984 local terms energy: -786.710219 where: bonds (distance) C4'-P energy: -140.832 bonds (distance) P-C4' energy: -170.525 flat angles C4'-P-C4' energy: -174.638 flat angles P-C4'-P energy: -105.887 tors. eta vs tors. theta energy: -194.828 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2203.543345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.543345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.698710 (E_RNA) where: Base-Base interactions energy: -1469.106 where: short stacking energy: -588.760 Base-Backbone interact. energy: -2.681 local terms energy: -753.912268 where: bonds (distance) C4'-P energy: -142.982 bonds (distance) P-C4' energy: -179.999 flat angles C4'-P-C4' energy: -151.001 flat angles P-C4'-P energy: -91.470 tors. eta vs tors. theta energy: -188.459 Dist. restrs. and SS energy: 22.155 (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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2064.710551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.710551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.446891 (E_RNA) where: Base-Base interactions energy: -1386.712 where: short stacking energy: -563.564 Base-Backbone interact. energy: -0.815 local terms energy: -695.920486 where: bonds (distance) C4'-P energy: -130.945 bonds (distance) P-C4' energy: -158.696 flat angles C4'-P-C4' energy: -146.042 flat angles P-C4'-P energy: -96.387 tors. eta vs tors. theta energy: -163.851 Dist. restrs. and SS energy: 18.736 (S_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: -2004.725603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.725603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.266650 (E_RNA) where: Base-Base interactions energy: -1371.374 where: short stacking energy: -530.448 Base-Backbone interact. energy: -0.903 local terms energy: -642.989732 where: bonds (distance) C4'-P energy: -133.988 bonds (distance) P-C4' energy: -140.700 flat angles C4'-P-C4' energy: -144.571 flat angles P-C4'-P energy: -91.994 tors. eta vs tors. theta energy: -131.737 Dist. restrs. and SS energy: 10.541 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -3258.299230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.299230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.918370 (E_RNA) where: Base-Base interactions energy: -2251.168 where: short stacking energy: -917.399 Base-Backbone interact. energy: 1.469 local terms energy: -1012.218862 where: bonds (distance) C4'-P energy: -190.176 bonds (distance) P-C4' energy: -175.088 flat angles C4'-P-C4' energy: -213.518 flat angles P-C4'-P energy: -136.825 tors. eta vs tors. theta energy: -296.612 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -3113.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.633386 (E_RNA) where: Base-Base interactions energy: -2154.738 where: short stacking energy: -859.323 Base-Backbone interact. energy: -2.816 local terms energy: -962.079257 where: bonds (distance) C4'-P energy: -189.630 bonds (distance) P-C4' energy: -185.077 flat angles C4'-P-C4' energy: -186.472 flat angles P-C4'-P energy: -135.056 tors. eta vs tors. theta energy: -265.845 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -3047.990785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.990785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.568921 (E_RNA) where: Base-Base interactions energy: -2105.144 where: short stacking energy: -865.489 Base-Backbone interact. energy: -4.315 local terms energy: -942.110022 where: bonds (distance) C4'-P energy: -168.575 bonds (distance) P-C4' energy: -166.794 flat angles C4'-P-C4' energy: -207.493 flat angles P-C4'-P energy: -129.310 tors. eta vs tors. theta energy: -269.939 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2838.523101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.523101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.866769 (E_RNA) where: Base-Base interactions energy: -1968.720 where: short stacking energy: -821.636 Base-Backbone interact. energy: -4.335 local terms energy: -869.811508 where: bonds (distance) C4'-P energy: -158.126 bonds (distance) P-C4' energy: -155.811 flat angles C4'-P-C4' energy: -191.960 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -254.656 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2740.429831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.429831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.111038 (E_RNA) where: Base-Base interactions energy: -1859.588 where: short stacking energy: -770.675 Base-Backbone interact. energy: -2.651 local terms energy: -882.871913 where: bonds (distance) C4'-P energy: -150.861 bonds (distance) P-C4' energy: -164.725 flat angles C4'-P-C4' energy: -181.113 flat angles P-C4'-P energy: -142.534 tors. eta vs tors. theta energy: -243.640 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2585.684955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.684955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.777990 (E_RNA) where: Base-Base interactions energy: -1737.854 where: short stacking energy: -732.079 Base-Backbone interact. energy: -4.135 local terms energy: -850.789878 where: bonds (distance) C4'-P energy: -150.027 bonds (distance) P-C4' energy: -181.960 flat angles C4'-P-C4' energy: -179.216 flat angles P-C4'-P energy: -108.741 tors. eta vs tors. theta energy: -230.846 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2406.270047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.270047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.643245 (E_RNA) where: Base-Base interactions energy: -1614.354 where: short stacking energy: -659.715 Base-Backbone interact. energy: -2.643 local terms energy: -799.646614 where: bonds (distance) C4'-P energy: -143.902 bonds (distance) P-C4' energy: -148.191 flat angles C4'-P-C4' energy: -179.494 flat angles P-C4'-P energy: -113.904 tors. eta vs tors. theta energy: -214.156 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2219.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.419982 (E_RNA) where: Base-Base interactions energy: -1498.681 where: short stacking energy: -575.426 Base-Backbone interact. energy: -1.763 local terms energy: -736.975988 where: bonds (distance) C4'-P energy: -166.757 bonds (distance) P-C4' energy: -157.193 flat angles C4'-P-C4' energy: -146.230 flat angles P-C4'-P energy: -100.730 tors. eta vs tors. theta energy: -166.066 Dist. restrs. and SS energy: 18.160 (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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2110.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.226348 (E_RNA) where: Base-Base interactions energy: -1449.951 where: short stacking energy: -595.602 Base-Backbone interact. energy: -4.047 local terms energy: -668.228586 where: bonds (distance) C4'-P energy: -142.316 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -159.697 flat angles P-C4'-P energy: -85.826 tors. eta vs tors. theta energy: -160.506 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1938.679159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.679159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.077708 (E_RNA) where: Base-Base interactions energy: -1343.677 where: short stacking energy: -501.629 Base-Backbone interact. energy: -1.012 local terms energy: -613.388743 where: bonds (distance) C4'-P energy: -124.986 bonds (distance) P-C4' energy: -130.408 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -85.311 tors. eta vs tors. theta energy: -121.366 Dist. restrs. and SS energy: 19.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3214.498447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.498447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3217.090725 (E_RNA) where: Base-Base interactions energy: -2222.581 where: short stacking energy: -887.604 Base-Backbone interact. energy: -0.670 local terms energy: -993.839268 where: bonds (distance) C4'-P energy: -184.238 bonds (distance) P-C4' energy: -176.551 flat angles C4'-P-C4' energy: -201.558 flat angles P-C4'-P energy: -132.007 tors. eta vs tors. theta energy: -299.486 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -3080.548189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.548189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.524919 (E_RNA) where: Base-Base interactions energy: -2153.881 where: short stacking energy: -865.149 Base-Backbone interact. energy: -0.178 local terms energy: -933.465060 where: bonds (distance) C4'-P energy: -150.697 bonds (distance) P-C4' energy: -184.173 flat angles C4'-P-C4' energy: -207.244 flat angles P-C4'-P energy: -118.085 tors. eta vs tors. theta energy: -273.266 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -3038.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.320991 (E_RNA) where: Base-Base interactions energy: -2095.275 where: short stacking energy: -904.344 Base-Backbone interact. energy: -5.159 local terms energy: -940.886983 where: bonds (distance) C4'-P energy: -137.564 bonds (distance) P-C4' energy: -173.159 flat angles C4'-P-C4' energy: -213.473 flat angles P-C4'-P energy: -131.675 tors. eta vs tors. theta energy: -285.015 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2812.311338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.311338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.356456 (E_RNA) where: Base-Base interactions energy: -1907.279 where: short stacking energy: -803.918 Base-Backbone interact. energy: -3.910 local terms energy: -906.167913 where: bonds (distance) C4'-P energy: -157.935 bonds (distance) P-C4' energy: -190.365 flat angles C4'-P-C4' energy: -176.076 flat angles P-C4'-P energy: -124.174 tors. eta vs tors. theta energy: -257.618 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2718.207514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.207514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.579262 (E_RNA) where: Base-Base interactions energy: -1843.095 where: short stacking energy: -758.922 Base-Backbone interact. energy: -4.133 local terms energy: -875.350581 where: bonds (distance) C4'-P energy: -148.488 bonds (distance) P-C4' energy: -170.645 flat angles C4'-P-C4' energy: -188.507 flat angles P-C4'-P energy: -121.900 tors. eta vs tors. theta energy: -245.811 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2563.856878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.856878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.847313 (E_RNA) where: Base-Base interactions energy: -1756.685 where: short stacking energy: -745.463 Base-Backbone interact. energy: -3.717 local terms energy: -812.444659 where: bonds (distance) C4'-P energy: -146.422 bonds (distance) P-C4' energy: -159.164 flat angles C4'-P-C4' energy: -178.271 flat angles P-C4'-P energy: -107.824 tors. eta vs tors. theta energy: -220.763 Dist. restrs. and SS energy: 8.990 (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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2483.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.729616 (E_RNA) where: Base-Base interactions energy: -1689.793 where: short stacking energy: -665.260 Base-Backbone interact. energy: -1.808 local terms energy: -797.129232 where: bonds (distance) C4'-P energy: -152.866 bonds (distance) P-C4' energy: -143.008 flat angles C4'-P-C4' energy: -177.411 flat angles P-C4'-P energy: -107.112 tors. eta vs tors. theta energy: -216.733 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2224.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.628600 (E_RNA) where: Base-Base interactions energy: -1494.418 where: short stacking energy: -624.929 Base-Backbone interact. energy: 3.665 local terms energy: -756.876203 where: bonds (distance) C4'-P energy: -161.871 bonds (distance) P-C4' energy: -131.528 flat angles C4'-P-C4' energy: -174.724 flat angles P-C4'-P energy: -104.288 tors. eta vs tors. theta energy: -184.465 Dist. restrs. and SS energy: 23.357 (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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2046.744999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.744999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.032358 (E_RNA) where: Base-Base interactions energy: -1401.826 where: short stacking energy: -525.886 Base-Backbone interact. energy: -2.363 local terms energy: -658.844059 where: bonds (distance) C4'-P energy: -144.164 bonds (distance) P-C4' energy: -141.772 flat angles C4'-P-C4' energy: -162.283 flat angles P-C4'-P energy: -86.102 tors. eta vs tors. theta energy: -124.523 Dist. restrs. and SS energy: 16.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1997.156003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.156003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.440540 (E_RNA) where: Base-Base interactions energy: -1349.906 where: short stacking energy: -519.492 Base-Backbone interact. energy: -3.426 local terms energy: -665.108476 where: bonds (distance) C4'-P energy: -131.335 bonds (distance) P-C4' energy: -153.942 flat angles C4'-P-C4' energy: -164.781 flat angles P-C4'-P energy: -78.742 tors. eta vs tors. theta energy: -136.309 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -3230.086547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3230.086547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.518127 (E_RNA) where: Base-Base interactions energy: -2209.946 where: short stacking energy: -917.550 Base-Backbone interact. energy: -4.153 local terms energy: -1023.419613 where: bonds (distance) C4'-P energy: -180.165 bonds (distance) P-C4' energy: -176.427 flat angles C4'-P-C4' energy: -213.581 flat angles P-C4'-P energy: -149.957 tors. eta vs tors. theta energy: -303.290 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -3086.110644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.110644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.895960 (E_RNA) where: Base-Base interactions energy: -2142.041 where: short stacking energy: -880.960 Base-Backbone interact. energy: -1.208 local terms energy: -947.646269 where: bonds (distance) C4'-P energy: -169.026 bonds (distance) P-C4' energy: -164.710 flat angles C4'-P-C4' energy: -206.223 flat angles P-C4'-P energy: -132.553 tors. eta vs tors. theta energy: -275.135 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2990.141962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.141962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.088669 (E_RNA) where: Base-Base interactions energy: -2014.496 where: short stacking energy: -853.571 Base-Backbone interact. energy: -0.568 local terms energy: -979.024776 where: bonds (distance) C4'-P energy: -180.678 bonds (distance) P-C4' energy: -175.564 flat angles C4'-P-C4' energy: -198.808 flat angles P-C4'-P energy: -141.725 tors. eta vs tors. theta energy: -282.250 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2806.942035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.942035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.188841 (E_RNA) where: Base-Base interactions energy: -1917.658 where: short stacking energy: -814.837 Base-Backbone interact. energy: -0.839 local terms energy: -894.691619 where: bonds (distance) C4'-P energy: -134.337 bonds (distance) P-C4' energy: -173.825 flat angles C4'-P-C4' energy: -205.408 flat angles P-C4'-P energy: -129.718 tors. eta vs tors. theta energy: -251.404 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2721.835072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.835072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.647165 (E_RNA) where: Base-Base interactions energy: -1882.582 where: short stacking energy: -765.989 Base-Backbone interact. energy: -1.438 local terms energy: -841.627591 where: bonds (distance) C4'-P energy: -150.674 bonds (distance) P-C4' energy: -144.784 flat angles C4'-P-C4' energy: -195.756 flat angles P-C4'-P energy: -123.367 tors. eta vs tors. theta energy: -227.046 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2546.940565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.940565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.956218 (E_RNA) where: Base-Base interactions energy: -1734.985 where: short stacking energy: -703.467 Base-Backbone interact. energy: -1.670 local terms energy: -817.300480 where: bonds (distance) C4'-P energy: -145.350 bonds (distance) P-C4' energy: -151.420 flat angles C4'-P-C4' energy: -176.848 flat angles P-C4'-P energy: -120.864 tors. eta vs tors. theta energy: -222.819 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2458.940630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.940630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.991008 (E_RNA) where: Base-Base interactions energy: -1683.195 where: short stacking energy: -691.627 Base-Backbone interact. energy: -6.046 local terms energy: -777.749374 where: bonds (distance) C4'-P energy: -142.926 bonds (distance) P-C4' energy: -149.725 flat angles C4'-P-C4' energy: -165.386 flat angles P-C4'-P energy: -111.611 tors. eta vs tors. theta energy: -208.101 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2205.647505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.647505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.533162 (E_RNA) where: Base-Base interactions energy: -1487.015 where: short stacking energy: -589.778 Base-Backbone interact. energy: 6.474 local terms energy: -744.991803 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -141.675 flat angles C4'-P-C4' energy: -155.668 flat angles P-C4'-P energy: -121.892 tors. eta vs tors. theta energy: -178.860 Dist. restrs. and SS energy: 19.886 (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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2085.912784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.912784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.338609 (E_RNA) where: Base-Base interactions energy: -1414.078 where: short stacking energy: -592.384 Base-Backbone interact. energy: -2.185 local terms energy: -701.075890 where: bonds (distance) C4'-P energy: -139.032 bonds (distance) P-C4' energy: -126.900 flat angles C4'-P-C4' energy: -157.308 flat angles P-C4'-P energy: -110.745 tors. eta vs tors. theta energy: -167.090 Dist. restrs. and SS energy: 31.426 (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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1983.970480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.970480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.885489 (E_RNA) where: Base-Base interactions energy: -1375.197 where: short stacking energy: -552.426 Base-Backbone interact. energy: 4.623 local terms energy: -631.310885 where: bonds (distance) C4'-P energy: -119.241 bonds (distance) P-C4' energy: -150.668 flat angles C4'-P-C4' energy: -161.448 flat angles P-C4'-P energy: -71.762 tors. eta vs tors. theta energy: -128.192 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -3247.253423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.253423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.732155 (E_RNA) where: Base-Base interactions energy: -2237.235 where: short stacking energy: -905.603 Base-Backbone interact. energy: -2.824 local terms energy: -1011.673247 where: bonds (distance) C4'-P energy: -194.836 bonds (distance) P-C4' energy: -196.981 flat angles C4'-P-C4' energy: -200.041 flat angles P-C4'-P energy: -134.924 tors. eta vs tors. theta energy: -284.891 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -3103.097499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.700602 (E_RNA) where: Base-Base interactions energy: -2162.298 where: short stacking energy: -860.209 Base-Backbone interact. energy: 0.309 local terms energy: -943.711769 where: bonds (distance) C4'-P energy: -180.459 bonds (distance) P-C4' energy: -169.452 flat angles C4'-P-C4' energy: -195.886 flat angles P-C4'-P energy: -127.406 tors. eta vs tors. theta energy: -270.508 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: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -3008.438902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.438902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.786662 (E_RNA) where: Base-Base interactions energy: -2076.414 where: short stacking energy: -858.455 Base-Backbone interact. energy: -4.117 local terms energy: -932.256349 where: bonds (distance) C4'-P energy: -161.580 bonds (distance) P-C4' energy: -162.155 flat angles C4'-P-C4' energy: -204.056 flat angles P-C4'-P energy: -132.555 tors. eta vs tors. theta energy: -271.911 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2859.415813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.415813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.465846 (E_RNA) where: Base-Base interactions energy: -1971.816 where: short stacking energy: -809.328 Base-Backbone interact. energy: -2.173 local terms energy: -890.477410 where: bonds (distance) C4'-P energy: -170.823 bonds (distance) P-C4' energy: -153.922 flat angles C4'-P-C4' energy: -204.612 flat angles P-C4'-P energy: -127.261 tors. eta vs tors. theta energy: -233.860 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2738.161583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.161583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.171797 (E_RNA) where: Base-Base interactions energy: -1887.393 where: short stacking energy: -789.371 Base-Backbone interact. energy: -2.646 local terms energy: -853.132308 where: bonds (distance) C4'-P energy: -154.083 bonds (distance) P-C4' energy: -130.190 flat angles C4'-P-C4' energy: -191.781 flat angles P-C4'-P energy: -130.764 tors. eta vs tors. theta energy: -246.314 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2615.816668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.816668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.329201 (E_RNA) where: Base-Base interactions energy: -1778.910 where: short stacking energy: -720.218 Base-Backbone interact. energy: 6.127 local terms energy: -849.546599 where: bonds (distance) C4'-P energy: -160.222 bonds (distance) P-C4' energy: -166.335 flat angles C4'-P-C4' energy: -188.134 flat angles P-C4'-P energy: -118.039 tors. eta vs tors. theta energy: -216.817 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2543.827471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.827471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.446551 (E_RNA) where: Base-Base interactions energy: -1762.251 where: short stacking energy: -732.392 Base-Backbone interact. energy: -2.399 local terms energy: -792.796895 where: bonds (distance) C4'-P energy: -155.349 bonds (distance) P-C4' energy: -128.818 flat angles C4'-P-C4' energy: -173.494 flat angles P-C4'-P energy: -103.784 tors. eta vs tors. theta energy: -231.352 Dist. restrs. and SS energy: 13.619 (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: 192 Temperature: 1.250000 Total energy: -2177.992585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.062752 (E_RNA) where: Base-Base interactions energy: -1476.517 where: short stacking energy: -592.019 Base-Backbone interact. energy: -1.510 local terms energy: -717.036159 where: bonds (distance) C4'-P energy: -132.129 bonds (distance) P-C4' energy: -144.411 flat angles C4'-P-C4' energy: -177.846 flat angles P-C4'-P energy: -100.494 tors. eta vs tors. theta energy: -162.157 Dist. restrs. and SS energy: 17.070 (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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2083.720380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.720380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.133470 (E_RNA) where: Base-Base interactions energy: -1422.211 where: short stacking energy: -579.878 Base-Backbone interact. energy: -1.422 local terms energy: -683.500393 where: bonds (distance) C4'-P energy: -149.058 bonds (distance) P-C4' energy: -118.363 flat angles C4'-P-C4' energy: -165.094 flat angles P-C4'-P energy: -89.287 tors. eta vs tors. theta energy: -161.699 Dist. restrs. and SS energy: 23.413 (S_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: -1927.133198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.133198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.783455 (E_RNA) where: Base-Base interactions energy: -1319.146 where: short stacking energy: -529.919 Base-Backbone interact. energy: -2.613 local terms energy: -621.024946 where: bonds (distance) C4'-P energy: -116.660 bonds (distance) P-C4' energy: -151.062 flat angles C4'-P-C4' energy: -164.245 flat angles P-C4'-P energy: -66.473 tors. eta vs tors. theta energy: -122.586 Dist. restrs. and SS energy: 15.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -3277.050851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.050851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.026303 (E_RNA) where: Base-Base interactions energy: -2273.747 where: short stacking energy: -913.810 Base-Backbone interact. energy: -2.005 local terms energy: -1007.274327 where: bonds (distance) C4'-P energy: -151.688 bonds (distance) P-C4' energy: -192.852 flat angles C4'-P-C4' energy: -219.984 flat angles P-C4'-P energy: -142.951 tors. eta vs tors. theta energy: -299.798 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -3127.776666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.776666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.891979 (E_RNA) where: Base-Base interactions energy: -2156.691 where: short stacking energy: -861.769 Base-Backbone interact. energy: -2.094 local terms energy: -974.107502 where: bonds (distance) C4'-P energy: -170.159 bonds (distance) P-C4' energy: -181.061 flat angles C4'-P-C4' energy: -223.202 flat angles P-C4'-P energy: -128.928 tors. eta vs tors. theta energy: -270.756 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -3018.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.271232 (E_RNA) where: Base-Base interactions energy: -2090.685 where: short stacking energy: -871.268 Base-Backbone interact. energy: -3.758 local terms energy: -928.828661 where: bonds (distance) C4'-P energy: -162.490 bonds (distance) P-C4' energy: -166.252 flat angles C4'-P-C4' energy: -201.058 flat angles P-C4'-P energy: -125.564 tors. eta vs tors. theta energy: -273.465 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2849.226100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.226100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.207381 (E_RNA) where: Base-Base interactions energy: -1950.213 where: short stacking energy: -820.956 Base-Backbone interact. energy: -5.090 local terms energy: -896.904307 where: bonds (distance) C4'-P energy: -181.885 bonds (distance) P-C4' energy: -157.828 flat angles C4'-P-C4' energy: -176.687 flat angles P-C4'-P energy: -121.665 tors. eta vs tors. theta energy: -258.839 Dist. restrs. and SS energy: 2.981 (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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2740.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.017339 (E_RNA) where: Base-Base interactions energy: -1843.993 where: short stacking energy: -763.849 Base-Backbone interact. energy: -0.234 local terms energy: -901.791024 where: bonds (distance) C4'-P energy: -167.653 bonds (distance) P-C4' energy: -165.176 flat angles C4'-P-C4' energy: -205.426 flat angles P-C4'-P energy: -127.600 tors. eta vs tors. theta energy: -235.936 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2526.636343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.636343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.339630 (E_RNA) where: Base-Base interactions energy: -1684.549 where: short stacking energy: -711.475 Base-Backbone interact. energy: -2.386 local terms energy: -850.404737 where: bonds (distance) C4'-P energy: -155.955 bonds (distance) P-C4' energy: -145.443 flat angles C4'-P-C4' energy: -189.667 flat angles P-C4'-P energy: -128.118 tors. eta vs tors. theta energy: -231.222 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2536.711135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.711135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.395379 (E_RNA) where: Base-Base interactions energy: -1703.637 where: short stacking energy: -704.694 Base-Backbone interact. energy: -2.394 local terms energy: -840.364441 where: bonds (distance) C4'-P energy: -155.500 bonds (distance) P-C4' energy: -158.404 flat angles C4'-P-C4' energy: -183.646 flat angles P-C4'-P energy: -123.581 tors. eta vs tors. theta energy: -219.233 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2167.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.772919 (E_RNA) where: Base-Base interactions energy: -1463.645 where: short stacking energy: -587.088 Base-Backbone interact. energy: -2.531 local terms energy: -717.596400 where: bonds (distance) C4'-P energy: -126.139 bonds (distance) P-C4' energy: -165.585 flat angles C4'-P-C4' energy: -159.965 flat angles P-C4'-P energy: -101.479 tors. eta vs tors. theta energy: -164.429 Dist. restrs. and SS energy: 16.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2147.285210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.285210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.661849 (E_RNA) where: Base-Base interactions energy: -1484.031 where: short stacking energy: -599.865 Base-Backbone interact. energy: -2.730 local terms energy: -681.900796 where: bonds (distance) C4'-P energy: -126.372 bonds (distance) P-C4' energy: -140.091 flat angles C4'-P-C4' energy: -156.639 flat angles P-C4'-P energy: -85.710 tors. eta vs tors. theta energy: -173.090 Dist. restrs. and SS energy: 21.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1901.834221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.834221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.668220 (E_RNA) where: Base-Base interactions energy: -1309.163 where: short stacking energy: -513.982 Base-Backbone interact. energy: 5.824 local terms energy: -630.329276 where: bonds (distance) C4'-P energy: -131.226 bonds (distance) P-C4' energy: -157.039 flat angles C4'-P-C4' energy: -144.596 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -108.722 Dist. restrs. and SS energy: 31.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -3262.717778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.717778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.303936 (E_RNA) where: Base-Base interactions energy: -2270.605 where: short stacking energy: -915.331 Base-Backbone interact. energy: 0.123 local terms energy: -995.821794 where: bonds (distance) C4'-P energy: -189.578 bonds (distance) P-C4' energy: -185.372 flat angles C4'-P-C4' energy: -210.428 flat angles P-C4'-P energy: -123.082 tors. eta vs tors. theta energy: -287.362 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -3131.923258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.923258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.666755 (E_RNA) where: Base-Base interactions energy: -2155.074 where: short stacking energy: -879.746 Base-Backbone interact. energy: -1.750 local terms energy: -978.842136 where: bonds (distance) C4'-P energy: -178.715 bonds (distance) P-C4' energy: -192.041 flat angles C4'-P-C4' energy: -209.927 flat angles P-C4'-P energy: -111.241 tors. eta vs tors. theta energy: -286.919 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2982.672026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.672026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.652370 (E_RNA) where: Base-Base interactions energy: -2033.013 where: short stacking energy: -849.963 Base-Backbone interact. energy: -2.645 local terms energy: -954.994520 where: bonds (distance) C4'-P energy: -173.479 bonds (distance) P-C4' energy: -170.984 flat angles C4'-P-C4' energy: -188.711 flat angles P-C4'-P energy: -149.858 tors. eta vs tors. theta energy: -271.963 Dist. restrs. and SS energy: 7.980 (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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2828.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.353695 (E_RNA) where: Base-Base interactions energy: -1908.012 where: short stacking energy: -820.211 Base-Backbone interact. energy: -4.422 local terms energy: -917.918963 where: bonds (distance) C4'-P energy: -170.756 bonds (distance) P-C4' energy: -175.409 flat angles C4'-P-C4' energy: -191.925 flat angles P-C4'-P energy: -125.270 tors. eta vs tors. theta energy: -254.558 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2774.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.839456 (E_RNA) where: Base-Base interactions energy: -1913.214 where: short stacking energy: -777.898 Base-Backbone interact. energy: -1.464 local terms energy: -864.161451 where: bonds (distance) C4'-P energy: -150.158 bonds (distance) P-C4' energy: -144.803 flat angles C4'-P-C4' energy: -191.987 flat angles P-C4'-P energy: -118.352 tors. eta vs tors. theta energy: -258.861 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2541.066346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.066346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.461632 (E_RNA) where: Base-Base interactions energy: -1735.845 where: short stacking energy: -684.193 Base-Backbone interact. energy: 0.716 local terms energy: -811.333093 where: bonds (distance) C4'-P energy: -156.745 bonds (distance) P-C4' energy: -150.749 flat angles C4'-P-C4' energy: -188.532 flat angles P-C4'-P energy: -114.166 tors. eta vs tors. theta energy: -201.141 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2478.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.254354 (E_RNA) where: Base-Base interactions energy: -1683.500 where: short stacking energy: -718.600 Base-Backbone interact. energy: -2.202 local terms energy: -801.552045 where: bonds (distance) C4'-P energy: -148.277 bonds (distance) P-C4' energy: -142.034 flat angles C4'-P-C4' energy: -182.287 flat angles P-C4'-P energy: -105.456 tors. eta vs tors. theta energy: -223.499 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2202.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.032995 (E_RNA) where: Base-Base interactions energy: -1475.634 where: short stacking energy: -598.246 Base-Backbone interact. energy: -3.261 local terms energy: -738.137638 where: bonds (distance) C4'-P energy: -159.940 bonds (distance) P-C4' energy: -135.483 flat angles C4'-P-C4' energy: -165.330 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -183.258 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2175.243733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.243733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.065972 (E_RNA) where: Base-Base interactions energy: -1487.599 where: short stacking energy: -604.211 Base-Backbone interact. energy: -2.935 local terms energy: -711.531965 where: bonds (distance) C4'-P energy: -143.862 bonds (distance) P-C4' energy: -151.003 flat angles C4'-P-C4' energy: -152.494 flat angles P-C4'-P energy: -95.994 tors. eta vs tors. theta energy: -168.178 Dist. restrs. and SS energy: 26.822 (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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1964.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.316760 (E_RNA) where: Base-Base interactions energy: -1346.058 where: short stacking energy: -526.565 Base-Backbone interact. energy: 4.522 local terms energy: -633.780792 where: bonds (distance) C4'-P energy: -153.281 bonds (distance) P-C4' energy: -165.596 flat angles C4'-P-C4' energy: -122.800 flat angles P-C4'-P energy: -69.045 tors. eta vs tors. theta energy: -123.059 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -3250.377471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.377471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3254.850208 (E_RNA) where: Base-Base interactions energy: -2238.573 where: short stacking energy: -912.734 Base-Backbone interact. energy: -1.144 local terms energy: -1015.133303 where: bonds (distance) C4'-P energy: -178.983 bonds (distance) P-C4' energy: -174.736 flat angles C4'-P-C4' energy: -209.856 flat angles P-C4'-P energy: -155.270 tors. eta vs tors. theta energy: -296.288 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -3090.794278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.794278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.610714 (E_RNA) where: Base-Base interactions energy: -2116.821 where: short stacking energy: -871.070 Base-Backbone interact. energy: -4.235 local terms energy: -973.555258 where: bonds (distance) C4'-P energy: -181.747 bonds (distance) P-C4' energy: -172.298 flat angles C4'-P-C4' energy: -201.867 flat angles P-C4'-P energy: -133.409 tors. eta vs tors. theta energy: -284.234 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -3025.761892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.761892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.455490 (E_RNA) where: Base-Base interactions energy: -2070.213 where: short stacking energy: -860.946 Base-Backbone interact. energy: 0.693 local terms energy: -959.936299 where: bonds (distance) C4'-P energy: -160.053 bonds (distance) P-C4' energy: -169.365 flat angles C4'-P-C4' energy: -203.338 flat angles P-C4'-P energy: -141.721 tors. eta vs tors. theta energy: -285.459 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2800.965011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.965011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.221870 (E_RNA) where: Base-Base interactions energy: -1900.958 where: short stacking energy: -800.140 Base-Backbone interact. energy: -3.041 local terms energy: -900.223100 where: bonds (distance) C4'-P energy: -155.083 bonds (distance) P-C4' energy: -175.905 flat angles C4'-P-C4' energy: -200.415 flat angles P-C4'-P energy: -132.103 tors. eta vs tors. theta energy: -236.717 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2740.799303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.799303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.526082 (E_RNA) where: Base-Base interactions energy: -1859.614 where: short stacking energy: -767.997 Base-Backbone interact. energy: 0.270 local terms energy: -886.182036 where: bonds (distance) C4'-P energy: -152.798 bonds (distance) P-C4' energy: -153.039 flat angles C4'-P-C4' energy: -194.924 flat angles P-C4'-P energy: -128.755 tors. eta vs tors. theta energy: -256.666 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2494.190512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.190512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.639277 (E_RNA) where: Base-Base interactions energy: -1724.708 where: short stacking energy: -702.815 Base-Backbone interact. energy: -1.221 local terms energy: -776.709767 where: bonds (distance) C4'-P energy: -122.506 bonds (distance) P-C4' energy: -169.150 flat angles C4'-P-C4' energy: -168.176 flat angles P-C4'-P energy: -104.974 tors. eta vs tors. theta energy: -211.903 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2494.601526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.601526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.406415 (E_RNA) where: Base-Base interactions energy: -1705.055 where: short stacking energy: -723.327 Base-Backbone interact. energy: -0.691 local terms energy: -799.661098 where: bonds (distance) C4'-P energy: -137.317 bonds (distance) P-C4' energy: -157.685 flat angles C4'-P-C4' energy: -184.071 flat angles P-C4'-P energy: -110.223 tors. eta vs tors. theta energy: -210.365 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. 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: -2250.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.380062 (E_RNA) where: Base-Base interactions energy: -1512.243 where: short stacking energy: -630.862 Base-Backbone interact. energy: 0.982 local terms energy: -752.119592 where: bonds (distance) C4'-P energy: -159.070 bonds (distance) P-C4' energy: -139.549 flat angles C4'-P-C4' energy: -156.903 flat angles P-C4'-P energy: -109.541 tors. eta vs tors. theta energy: -187.057 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -2245.262318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.262318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.857438 (E_RNA) where: Base-Base interactions energy: -1537.007 where: short stacking energy: -643.516 Base-Backbone interact. energy: 3.643 local terms energy: -724.493820 where: bonds (distance) C4'-P energy: -137.520 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -169.171 flat angles P-C4'-P energy: -102.643 tors. eta vs tors. theta energy: -196.911 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1895.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.565393 (E_RNA) where: Base-Base interactions energy: -1289.669 where: short stacking energy: -513.645 Base-Backbone interact. energy: -1.133 local terms energy: -623.763075 where: bonds (distance) C4'-P energy: -133.973 bonds (distance) P-C4' energy: -135.302 flat angles C4'-P-C4' energy: -151.482 flat angles P-C4'-P energy: -88.015 tors. eta vs tors. theta energy: -114.991 Dist. restrs. and SS energy: 19.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3228.991168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.991168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.788740 (E_RNA) where: Base-Base interactions energy: -2245.629 where: short stacking energy: -902.461 Base-Backbone interact. energy: 3.014 local terms energy: -989.173627 where: bonds (distance) C4'-P energy: -170.152 bonds (distance) P-C4' energy: -176.885 flat angles C4'-P-C4' energy: -209.003 flat angles P-C4'-P energy: -141.720 tors. eta vs tors. theta energy: -291.415 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -3092.767678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.767678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.377869 (E_RNA) where: Base-Base interactions energy: -2144.851 where: short stacking energy: -864.734 Base-Backbone interact. energy: -3.492 local terms energy: -948.035590 where: bonds (distance) C4'-P energy: -168.628 bonds (distance) P-C4' energy: -170.373 flat angles C4'-P-C4' energy: -179.336 flat angles P-C4'-P energy: -142.746 tors. eta vs tors. theta energy: -286.952 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2998.176020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.176020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.399433 (E_RNA) where: Base-Base interactions energy: -2043.229 where: short stacking energy: -849.371 Base-Backbone interact. energy: -0.567 local terms energy: -958.603658 where: bonds (distance) C4'-P energy: -163.224 bonds (distance) P-C4' energy: -174.977 flat angles C4'-P-C4' energy: -209.017 flat angles P-C4'-P energy: -133.400 tors. eta vs tors. theta energy: -277.985 Dist. restrs. and SS energy: 4.223 (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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2809.121381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.121381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.669103 (E_RNA) where: Base-Base interactions energy: -1905.339 where: short stacking energy: -802.574 Base-Backbone interact. energy: -3.313 local terms energy: -904.017167 where: bonds (distance) C4'-P energy: -167.080 bonds (distance) P-C4' energy: -171.417 flat angles C4'-P-C4' energy: -187.960 flat angles P-C4'-P energy: -126.612 tors. eta vs tors. theta energy: -250.947 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2733.188904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.188904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.264022 (E_RNA) where: Base-Base interactions energy: -1855.033 where: short stacking energy: -777.260 Base-Backbone interact. energy: 0.343 local terms energy: -884.574688 where: bonds (distance) C4'-P energy: -159.956 bonds (distance) P-C4' energy: -168.090 flat angles C4'-P-C4' energy: -190.365 flat angles P-C4'-P energy: -125.595 tors. eta vs tors. theta energy: -240.569 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2502.434983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.434983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.746813 (E_RNA) where: Base-Base interactions energy: -1698.720 where: short stacking energy: -691.288 Base-Backbone interact. energy: 0.942 local terms energy: -816.968452 where: bonds (distance) C4'-P energy: -144.028 bonds (distance) P-C4' energy: -158.160 flat angles C4'-P-C4' energy: -192.899 flat angles P-C4'-P energy: -120.983 tors. eta vs tors. theta energy: -200.899 Dist. restrs. and SS energy: 12.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2501.662183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.662183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.354281 (E_RNA) where: Base-Base interactions energy: -1717.795 where: short stacking energy: -685.528 Base-Backbone interact. energy: 3.106 local terms energy: -792.664786 where: bonds (distance) C4'-P energy: -162.976 bonds (distance) P-C4' energy: -161.345 flat angles C4'-P-C4' energy: -154.375 flat angles P-C4'-P energy: -94.188 tors. eta vs tors. theta energy: -219.781 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2235.443920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.443920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.727774 (E_RNA) where: Base-Base interactions energy: -1494.237 where: short stacking energy: -612.732 Base-Backbone interact. energy: -2.021 local terms energy: -756.469486 where: bonds (distance) C4'-P energy: -152.064 bonds (distance) P-C4' energy: -163.201 flat angles C4'-P-C4' energy: -159.943 flat angles P-C4'-P energy: -85.551 tors. eta vs tors. theta energy: -195.710 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -2222.448722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.448722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.016557 (E_RNA) where: Base-Base interactions energy: -1509.630 where: short stacking energy: -612.099 Base-Backbone interact. energy: 0.038 local terms energy: -725.424291 where: bonds (distance) C4'-P energy: -148.262 bonds (distance) P-C4' energy: -153.902 flat angles C4'-P-C4' energy: -148.923 flat angles P-C4'-P energy: -93.190 tors. eta vs tors. theta energy: -181.147 Dist. restrs. and SS energy: 12.568 (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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1916.340852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.833260 (E_RNA) where: Base-Base interactions energy: -1321.223 where: short stacking energy: -510.441 Base-Backbone interact. energy: -4.090 local terms energy: -614.519821 where: bonds (distance) C4'-P energy: -120.904 bonds (distance) P-C4' energy: -115.675 flat angles C4'-P-C4' energy: -160.819 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -116.591 Dist. restrs. and SS energy: 23.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -3217.422474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3221.649858 (E_RNA) where: Base-Base interactions energy: -2254.061 where: short stacking energy: -933.378 Base-Backbone interact. energy: 0.888 local terms energy: -968.477645 where: bonds (distance) C4'-P energy: -179.209 bonds (distance) P-C4' energy: -177.191 flat angles C4'-P-C4' energy: -203.856 flat angles P-C4'-P energy: -120.070 tors. eta vs tors. theta energy: -288.152 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -3122.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.429802 (E_RNA) where: Base-Base interactions energy: -2144.008 where: short stacking energy: -878.731 Base-Backbone interact. energy: -3.335 local terms energy: -982.087154 where: bonds (distance) C4'-P energy: -185.514 bonds (distance) P-C4' energy: -170.823 flat angles C4'-P-C4' energy: -207.823 flat angles P-C4'-P energy: -138.166 tors. eta vs tors. theta energy: -279.760 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2974.346815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.346815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.248762 (E_RNA) where: Base-Base interactions energy: -2064.164 where: short stacking energy: -878.214 Base-Backbone interact. energy: -0.865 local terms energy: -912.219395 where: bonds (distance) C4'-P energy: -159.402 bonds (distance) P-C4' energy: -154.437 flat angles C4'-P-C4' energy: -187.427 flat angles P-C4'-P energy: -143.756 tors. eta vs tors. theta energy: -267.197 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2759.644465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.644465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.419223 (E_RNA) where: Base-Base interactions energy: -1875.177 where: short stacking energy: -776.821 Base-Backbone interact. energy: -3.560 local terms energy: -884.682272 where: bonds (distance) C4'-P energy: -164.533 bonds (distance) P-C4' energy: -171.278 flat angles C4'-P-C4' energy: -183.303 flat angles P-C4'-P energy: -123.696 tors. eta vs tors. theta energy: -241.872 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2770.208971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.208971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.900880 (E_RNA) where: Base-Base interactions energy: -1900.218 where: short stacking energy: -776.470 Base-Backbone interact. energy: 0.183 local terms energy: -875.866173 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -174.946 flat angles C4'-P-C4' energy: -180.537 flat angles P-C4'-P energy: -120.046 tors. eta vs tors. theta energy: -248.419 Dist. restrs. and SS energy: 5.692 (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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2513.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.206341 (E_RNA) where: Base-Base interactions energy: -1739.313 where: short stacking energy: -700.746 Base-Backbone interact. energy: 1.936 local terms energy: -783.829220 where: bonds (distance) C4'-P energy: -150.345 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -174.957 flat angles P-C4'-P energy: -121.098 tors. eta vs tors. theta energy: -198.880 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2495.976747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.976747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.351140 (E_RNA) where: Base-Base interactions energy: -1691.180 where: short stacking energy: -683.570 Base-Backbone interact. energy: 0.732 local terms energy: -811.903238 where: bonds (distance) C4'-P energy: -173.024 bonds (distance) P-C4' energy: -162.689 flat angles C4'-P-C4' energy: -164.945 flat angles P-C4'-P energy: -88.786 tors. eta vs tors. theta energy: -222.459 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2216.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.455190 (E_RNA) where: Base-Base interactions energy: -1506.619 where: short stacking energy: -613.923 Base-Backbone interact. energy: -0.347 local terms energy: -727.489412 where: bonds (distance) C4'-P energy: -143.149 bonds (distance) P-C4' energy: -151.332 flat angles C4'-P-C4' energy: -182.019 flat angles P-C4'-P energy: -80.543 tors. eta vs tors. theta energy: -170.446 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2118.236260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.236260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.189980 (E_RNA) where: Base-Base interactions energy: -1452.470 where: short stacking energy: -585.888 Base-Backbone interact. energy: -3.736 local terms energy: -693.984686 where: bonds (distance) C4'-P energy: -146.410 bonds (distance) P-C4' energy: -145.706 flat angles C4'-P-C4' energy: -148.954 flat angles P-C4'-P energy: -84.168 tors. eta vs tors. theta energy: -168.746 Dist. restrs. and SS energy: 31.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1889.958477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.958477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.460733 (E_RNA) where: Base-Base interactions energy: -1289.838 where: short stacking energy: -519.485 Base-Backbone interact. energy: -4.208 local terms energy: -627.414568 where: bonds (distance) C4'-P energy: -148.940 bonds (distance) P-C4' energy: -146.985 flat angles C4'-P-C4' energy: -136.103 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -123.902 Dist. restrs. and SS energy: 31.502 (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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -3252.926416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.926416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.508990 (E_RNA) where: Base-Base interactions energy: -2258.314 where: short stacking energy: -901.912 Base-Backbone interact. energy: -4.061 local terms energy: -994.134523 where: bonds (distance) C4'-P energy: -172.470 bonds (distance) P-C4' energy: -182.729 flat angles C4'-P-C4' energy: -218.361 flat angles P-C4'-P energy: -140.837 tors. eta vs tors. theta energy: -279.738 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -3138.775607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.775607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.233615 (E_RNA) where: Base-Base interactions energy: -2167.017 where: short stacking energy: -890.028 Base-Backbone interact. energy: 3.159 local terms energy: -978.376074 where: bonds (distance) C4'-P energy: -184.552 bonds (distance) P-C4' energy: -172.865 flat angles C4'-P-C4' energy: -207.178 flat angles P-C4'-P energy: -131.374 tors. eta vs tors. theta energy: -282.407 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2976.916884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.916884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.700601 (E_RNA) where: Base-Base interactions energy: -2040.458 where: short stacking energy: -857.762 Base-Backbone interact. energy: -1.761 local terms energy: -938.482112 where: bonds (distance) C4'-P energy: -173.351 bonds (distance) P-C4' energy: -166.267 flat angles C4'-P-C4' energy: -209.010 flat angles P-C4'-P energy: -119.900 tors. eta vs tors. theta energy: -269.953 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2745.538223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.538223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.591289 (E_RNA) where: Base-Base interactions energy: -1880.330 where: short stacking energy: -808.717 Base-Backbone interact. energy: -0.535 local terms energy: -868.726588 where: bonds (distance) C4'-P energy: -172.429 bonds (distance) P-C4' energy: -145.884 flat angles C4'-P-C4' energy: -194.443 flat angles P-C4'-P energy: -98.051 tors. eta vs tors. theta energy: -257.918 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2790.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.870663 (E_RNA) where: Base-Base interactions energy: -1894.940 where: short stacking energy: -786.564 Base-Backbone interact. energy: -1.695 local terms energy: -897.235553 where: bonds (distance) C4'-P energy: -172.068 bonds (distance) P-C4' energy: -168.969 flat angles C4'-P-C4' energy: -194.315 flat angles P-C4'-P energy: -121.305 tors. eta vs tors. theta energy: -240.579 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2545.441401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.229494 (E_RNA) where: Base-Base interactions energy: -1733.682 where: short stacking energy: -690.601 Base-Backbone interact. energy: -0.754 local terms energy: -820.792833 where: bonds (distance) C4'-P energy: -169.696 bonds (distance) P-C4' energy: -163.210 flat angles C4'-P-C4' energy: -164.651 flat angles P-C4'-P energy: -115.297 tors. eta vs tors. theta energy: -207.940 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2558.554319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.554319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.623820 (E_RNA) where: Base-Base interactions energy: -1750.240 where: short stacking energy: -714.725 Base-Backbone interact. energy: -3.669 local terms energy: -815.714837 where: bonds (distance) C4'-P energy: -141.340 bonds (distance) P-C4' energy: -157.212 flat angles C4'-P-C4' energy: -192.165 flat angles P-C4'-P energy: -97.782 tors. eta vs tors. theta energy: -227.216 Dist. restrs. and SS energy: 11.070 (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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2282.543860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.543860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.689623 (E_RNA) where: Base-Base interactions energy: -1517.776 where: short stacking energy: -637.920 Base-Backbone interact. energy: 5.274 local terms energy: -788.187892 where: bonds (distance) C4'-P energy: -170.846 bonds (distance) P-C4' energy: -142.552 flat angles C4'-P-C4' energy: -155.661 flat angles P-C4'-P energy: -117.054 tors. eta vs tors. theta energy: -202.076 Dist. restrs. and SS energy: 18.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2107.035836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.035836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.998163 (E_RNA) where: Base-Base interactions energy: -1452.919 where: short stacking energy: -584.893 Base-Backbone interact. energy: 2.609 local terms energy: -675.687994 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -143.443 flat angles C4'-P-C4' energy: -165.797 flat angles P-C4'-P energy: -87.227 tors. eta vs tors. theta energy: -158.589 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1901.110634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.110634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.245458 (E_RNA) where: Base-Base interactions energy: -1308.050 where: short stacking energy: -528.186 Base-Backbone interact. energy: -5.165 local terms energy: -612.030690 where: bonds (distance) C4'-P energy: -133.909 bonds (distance) P-C4' energy: -139.967 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -69.139 tors. eta vs tors. theta energy: -129.601 Dist. restrs. and SS energy: 24.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -3236.820785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.820785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.712564 (E_RNA) where: Base-Base interactions energy: -2259.081 where: short stacking energy: -908.961 Base-Backbone interact. energy: 0.384 local terms energy: -983.016221 where: bonds (distance) C4'-P energy: -182.159 bonds (distance) P-C4' energy: -169.844 flat angles C4'-P-C4' energy: -204.526 flat angles P-C4'-P energy: -142.384 tors. eta vs tors. theta energy: -284.104 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -3132.035545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.035545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.064678 (E_RNA) where: Base-Base interactions energy: -2178.971 where: short stacking energy: -884.473 Base-Backbone interact. energy: -3.140 local terms energy: -953.953004 where: bonds (distance) C4'-P energy: -168.886 bonds (distance) P-C4' energy: -190.278 flat angles C4'-P-C4' energy: -180.775 flat angles P-C4'-P energy: -128.641 tors. eta vs tors. theta energy: -285.373 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2993.777066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.777066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.923134 (E_RNA) where: Base-Base interactions energy: -2034.441 where: short stacking energy: -857.270 Base-Backbone interact. energy: -0.869 local terms energy: -961.613209 where: bonds (distance) C4'-P energy: -166.835 bonds (distance) P-C4' energy: -176.224 flat angles C4'-P-C4' energy: -197.932 flat angles P-C4'-P energy: -128.046 tors. eta vs tors. theta energy: -292.577 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2848.123346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.123346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.358419 (E_RNA) where: Base-Base interactions energy: -1936.295 where: short stacking energy: -813.408 Base-Backbone interact. energy: -2.919 local terms energy: -912.144870 where: bonds (distance) C4'-P energy: -166.287 bonds (distance) P-C4' energy: -147.648 flat angles C4'-P-C4' energy: -211.908 flat angles P-C4'-P energy: -122.619 tors. eta vs tors. theta energy: -263.683 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2658.635904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.635904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.914502 (E_RNA) where: Base-Base interactions energy: -1788.742 where: short stacking energy: -760.348 Base-Backbone interact. energy: -2.987 local terms energy: -872.185183 where: bonds (distance) C4'-P energy: -150.375 bonds (distance) P-C4' energy: -148.026 flat angles C4'-P-C4' energy: -194.601 flat angles P-C4'-P energy: -129.356 tors. eta vs tors. theta energy: -249.827 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2617.389046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.389046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.356797 (E_RNA) where: Base-Base interactions energy: -1785.012 where: short stacking energy: -726.589 Base-Backbone interact. energy: -5.437 local terms energy: -829.907397 where: bonds (distance) C4'-P energy: -152.841 bonds (distance) P-C4' energy: -154.365 flat angles C4'-P-C4' energy: -177.436 flat angles P-C4'-P energy: -113.760 tors. eta vs tors. theta energy: -231.506 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2400.117558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.117558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.031203 (E_RNA) where: Base-Base interactions energy: -1636.010 where: short stacking energy: -665.164 Base-Backbone interact. energy: 3.762 local terms energy: -779.782833 where: bonds (distance) C4'-P energy: -141.810 bonds (distance) P-C4' energy: -159.347 flat angles C4'-P-C4' energy: -168.506 flat angles P-C4'-P energy: -105.703 tors. eta vs tors. theta energy: -204.418 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2233.954250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.954250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.886413 (E_RNA) where: Base-Base interactions energy: -1552.410 where: short stacking energy: -607.842 Base-Backbone interact. energy: -5.715 local terms energy: -694.762065 where: bonds (distance) C4'-P energy: -121.664 bonds (distance) P-C4' energy: -125.115 flat angles C4'-P-C4' energy: -167.024 flat angles P-C4'-P energy: -105.427 tors. eta vs tors. theta energy: -175.533 Dist. restrs. and SS energy: 18.932 (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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2106.310749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.310749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.804440 (E_RNA) where: Base-Base interactions energy: -1415.333 where: short stacking energy: -552.452 Base-Backbone interact. energy: -1.495 local terms energy: -709.976382 where: bonds (distance) C4'-P energy: -137.369 bonds (distance) P-C4' energy: -158.691 flat angles C4'-P-C4' energy: -149.881 flat angles P-C4'-P energy: -98.483 tors. eta vs tors. theta energy: -165.552 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1936.615795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.615795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.753382 (E_RNA) where: Base-Base interactions energy: -1262.450 where: short stacking energy: -501.648 Base-Backbone interact. energy: 2.537 local terms energy: -701.840453 where: bonds (distance) C4'-P energy: -150.591 bonds (distance) P-C4' energy: -152.964 flat angles C4'-P-C4' energy: -153.330 flat angles P-C4'-P energy: -97.094 tors. eta vs tors. theta energy: -147.861 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -3241.802591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.802591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.814328 (E_RNA) where: Base-Base interactions energy: -2225.760 where: short stacking energy: -910.484 Base-Backbone interact. energy: -5.030 local terms energy: -1014.024336 where: bonds (distance) C4'-P energy: -197.324 bonds (distance) P-C4' energy: -182.309 flat angles C4'-P-C4' energy: -208.904 flat angles P-C4'-P energy: -139.548 tors. eta vs tors. theta energy: -285.940 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -3136.226195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.226195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.234212 (E_RNA) where: Base-Base interactions energy: -2168.868 where: short stacking energy: -879.182 Base-Backbone interact. energy: -3.444 local terms energy: -966.922465 where: bonds (distance) C4'-P energy: -174.591 bonds (distance) P-C4' energy: -182.088 flat angles C4'-P-C4' energy: -204.617 flat angles P-C4'-P energy: -120.637 tors. eta vs tors. theta energy: -284.989 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2999.931509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.931509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.093363 (E_RNA) where: Base-Base interactions energy: -2063.987 where: short stacking energy: -872.659 Base-Backbone interact. energy: -2.652 local terms energy: -936.454235 where: bonds (distance) C4'-P energy: -147.143 bonds (distance) P-C4' energy: -176.558 flat angles C4'-P-C4' energy: -211.361 flat angles P-C4'-P energy: -124.714 tors. eta vs tors. theta energy: -276.679 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2857.133241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.133241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.096997 (E_RNA) where: Base-Base interactions energy: -1934.897 where: short stacking energy: -800.347 Base-Backbone interact. energy: -1.515 local terms energy: -925.684802 where: bonds (distance) C4'-P energy: -151.657 bonds (distance) P-C4' energy: -200.214 flat angles C4'-P-C4' energy: -184.150 flat angles P-C4'-P energy: -136.449 tors. eta vs tors. theta energy: -253.215 Dist. restrs. and SS energy: 4.964 (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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2701.888565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.888565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.407065 (E_RNA) where: Base-Base interactions energy: -1834.494 where: short stacking energy: -797.029 Base-Backbone interact. energy: -3.337 local terms energy: -867.575877 where: bonds (distance) C4'-P energy: -156.656 bonds (distance) P-C4' energy: -160.095 flat angles C4'-P-C4' energy: -180.817 flat angles P-C4'-P energy: -115.393 tors. eta vs tors. theta energy: -254.615 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2591.616190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.616190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.509416 (E_RNA) where: Base-Base interactions energy: -1781.202 where: short stacking energy: -700.060 Base-Backbone interact. energy: -4.008 local terms energy: -816.299329 where: bonds (distance) C4'-P energy: -156.974 bonds (distance) P-C4' energy: -158.548 flat angles C4'-P-C4' energy: -184.193 flat angles P-C4'-P energy: -101.014 tors. eta vs tors. theta energy: -215.571 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2393.110536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.110536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.739806 (E_RNA) where: Base-Base interactions energy: -1615.827 where: short stacking energy: -648.761 Base-Backbone interact. energy: -1.098 local terms energy: -787.814817 where: bonds (distance) C4'-P energy: -141.905 bonds (distance) P-C4' energy: -160.264 flat angles C4'-P-C4' energy: -174.061 flat angles P-C4'-P energy: -117.708 tors. eta vs tors. theta energy: -193.878 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2263.431294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.431294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.979161 (E_RNA) where: Base-Base interactions energy: -1527.401 where: short stacking energy: -621.102 Base-Backbone interact. energy: 1.877 local terms energy: -750.454927 where: bonds (distance) C4'-P energy: -138.843 bonds (distance) P-C4' energy: -144.144 flat angles C4'-P-C4' energy: -169.458 flat angles P-C4'-P energy: -104.533 tors. eta vs tors. theta energy: -193.476 Dist. restrs. and SS energy: 12.548 (S_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: 200 Temperature: 1.300000 Total energy: -2114.217499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.217499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.115087 (E_RNA) where: Base-Base interactions energy: -1454.326 where: short stacking energy: -591.867 Base-Backbone interact. energy: -3.228 local terms energy: -683.560715 where: bonds (distance) C4'-P energy: -136.436 bonds (distance) P-C4' energy: -139.630 flat angles C4'-P-C4' energy: -148.601 flat angles P-C4'-P energy: -99.014 tors. eta vs tors. theta energy: -159.879 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1924.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.970459 (E_RNA) where: Base-Base interactions energy: -1327.948 where: short stacking energy: -531.291 Base-Backbone interact. energy: -1.160 local terms energy: -624.862744 where: bonds (distance) C4'-P energy: -132.659 bonds (distance) P-C4' energy: -151.289 flat angles C4'-P-C4' energy: -132.216 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -134.648 Dist. restrs. and SS energy: 29.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -3260.658407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.658407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.751193 (E_RNA) where: Base-Base interactions energy: -2254.149 where: short stacking energy: -939.344 Base-Backbone interact. energy: 1.979 local terms energy: -1012.580470 where: bonds (distance) C4'-P energy: -176.497 bonds (distance) P-C4' energy: -191.643 flat angles C4'-P-C4' energy: -209.844 flat angles P-C4'-P energy: -133.818 tors. eta vs tors. theta energy: -300.779 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -3129.265421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.265421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.555747 (E_RNA) where: Base-Base interactions energy: -2187.967 where: short stacking energy: -885.307 Base-Backbone interact. energy: -3.322 local terms energy: -941.267329 where: bonds (distance) C4'-P energy: -166.164 bonds (distance) P-C4' energy: -160.647 flat angles C4'-P-C4' energy: -203.676 flat angles P-C4'-P energy: -130.907 tors. eta vs tors. theta energy: -279.873 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. 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: -3044.040744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.040744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.093354 (E_RNA) where: Base-Base interactions energy: -2056.798 where: short stacking energy: -861.602 Base-Backbone interact. energy: -1.892 local terms energy: -988.403361 where: bonds (distance) C4'-P energy: -187.506 bonds (distance) P-C4' energy: -173.092 flat angles C4'-P-C4' energy: -203.780 flat angles P-C4'-P energy: -146.609 tors. eta vs tors. theta energy: -277.416 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2820.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.595373 (E_RNA) where: Base-Base interactions energy: -1901.692 where: short stacking energy: -776.798 Base-Backbone interact. energy: -2.176 local terms energy: -923.726813 where: bonds (distance) C4'-P energy: -174.929 bonds (distance) P-C4' energy: -169.490 flat angles C4'-P-C4' energy: -201.252 flat angles P-C4'-P energy: -122.273 tors. eta vs tors. theta energy: -255.783 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2704.780596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.780596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.328472 (E_RNA) where: Base-Base interactions energy: -1822.840 where: short stacking energy: -762.567 Base-Backbone interact. energy: -1.705 local terms energy: -884.782728 where: bonds (distance) C4'-P energy: -162.374 bonds (distance) P-C4' energy: -165.728 flat angles C4'-P-C4' energy: -186.877 flat angles P-C4'-P energy: -117.786 tors. eta vs tors. theta energy: -252.018 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2604.677061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.677061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.350651 (E_RNA) where: Base-Base interactions energy: -1789.954 where: short stacking energy: -767.674 Base-Backbone interact. energy: -1.242 local terms energy: -824.154756 where: bonds (distance) C4'-P energy: -163.851 bonds (distance) P-C4' energy: -160.123 flat angles C4'-P-C4' energy: -165.471 flat angles P-C4'-P energy: -92.489 tors. eta vs tors. theta energy: -242.220 Dist. restrs. and SS energy: 10.674 (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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2391.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.716288 (E_RNA) where: Base-Base interactions energy: -1650.361 where: short stacking energy: -660.526 Base-Backbone interact. energy: 0.878 local terms energy: -751.233430 where: bonds (distance) C4'-P energy: -156.523 bonds (distance) P-C4' energy: -141.999 flat angles C4'-P-C4' energy: -160.812 flat angles P-C4'-P energy: -102.510 tors. eta vs tors. theta energy: -189.388 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2276.860004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.860004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.391617 (E_RNA) where: Base-Base interactions energy: -1517.384 where: short stacking energy: -620.744 Base-Backbone interact. energy: -1.657 local terms energy: -767.351363 where: bonds (distance) C4'-P energy: -166.100 bonds (distance) P-C4' energy: -166.350 flat angles C4'-P-C4' energy: -152.329 flat angles P-C4'-P energy: -95.033 tors. eta vs tors. theta energy: -187.540 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2158.184515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.184515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.084887 (E_RNA) where: Base-Base interactions energy: -1454.363 where: short stacking energy: -613.494 Base-Backbone interact. energy: -2.165 local terms energy: -715.556582 where: bonds (distance) C4'-P energy: -132.307 bonds (distance) P-C4' energy: -147.816 flat angles C4'-P-C4' energy: -150.213 flat angles P-C4'-P energy: -111.278 tors. eta vs tors. theta energy: -173.942 Dist. restrs. and SS energy: 13.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1985.846298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.846298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.396101 (E_RNA) where: Base-Base interactions energy: -1378.143 where: short stacking energy: -556.701 Base-Backbone interact. energy: 2.633 local terms energy: -628.886405 where: bonds (distance) C4'-P energy: -138.077 bonds (distance) P-C4' energy: -127.876 flat angles C4'-P-C4' energy: -126.422 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -153.000 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -3252.585153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.585153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.861982 (E_RNA) where: Base-Base interactions energy: -2240.563 where: short stacking energy: -941.395 Base-Backbone interact. energy: 3.944 local terms energy: -1020.242775 where: bonds (distance) C4'-P energy: -184.932 bonds (distance) P-C4' energy: -176.289 flat angles C4'-P-C4' energy: -218.790 flat angles P-C4'-P energy: -146.332 tors. eta vs tors. theta energy: -293.899 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -3127.395854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3130.094955 (E_RNA) where: Base-Base interactions energy: -2163.291 where: short stacking energy: -854.339 Base-Backbone interact. energy: -4.424 local terms energy: -962.379832 where: bonds (distance) C4'-P energy: -175.424 bonds (distance) P-C4' energy: -178.787 flat angles C4'-P-C4' energy: -199.395 flat angles P-C4'-P energy: -125.632 tors. eta vs tors. theta energy: -283.142 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2988.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.520305 (E_RNA) where: Base-Base interactions energy: -2050.936 where: short stacking energy: -859.470 Base-Backbone interact. energy: 0.882 local terms energy: -942.465883 where: bonds (distance) C4'-P energy: -186.470 bonds (distance) P-C4' energy: -168.513 flat angles C4'-P-C4' energy: -202.240 flat angles P-C4'-P energy: -122.390 tors. eta vs tors. theta energy: -262.853 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2881.974365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.314943 (E_RNA) where: Base-Base interactions energy: -1977.336 where: short stacking energy: -830.455 Base-Backbone interact. energy: 1.487 local terms energy: -909.465352 where: bonds (distance) C4'-P energy: -160.140 bonds (distance) P-C4' energy: -181.038 flat angles C4'-P-C4' energy: -197.029 flat angles P-C4'-P energy: -116.138 tors. eta vs tors. theta energy: -255.120 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2723.007359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.007359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.261384 (E_RNA) where: Base-Base interactions energy: -1832.349 where: short stacking energy: -777.049 Base-Backbone interact. energy: -3.702 local terms energy: -893.209595 where: bonds (distance) C4'-P energy: -171.051 bonds (distance) P-C4' energy: -158.303 flat angles C4'-P-C4' energy: -191.430 flat angles P-C4'-P energy: -127.291 tors. eta vs tors. theta energy: -245.134 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2607.357798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.357798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.969963 (E_RNA) where: Base-Base interactions energy: -1794.547 where: short stacking energy: -760.998 Base-Backbone interact. energy: 3.106 local terms energy: -825.528904 where: bonds (distance) C4'-P energy: -142.651 bonds (distance) P-C4' energy: -157.766 flat angles C4'-P-C4' energy: -181.860 flat angles P-C4'-P energy: -114.252 tors. eta vs tors. theta energy: -228.999 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2435.765343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.765343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.531002 (E_RNA) where: Base-Base interactions energy: -1666.734 where: short stacking energy: -687.294 Base-Backbone interact. energy: 1.620 local terms energy: -784.416826 where: bonds (distance) C4'-P energy: -159.355 bonds (distance) P-C4' energy: -152.356 flat angles C4'-P-C4' energy: -166.442 flat angles P-C4'-P energy: -109.369 tors. eta vs tors. theta energy: -196.895 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2236.538266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.538266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.792229 (E_RNA) where: Base-Base interactions energy: -1532.529 where: short stacking energy: -637.564 Base-Backbone interact. energy: 0.343 local terms energy: -720.606114 where: bonds (distance) C4'-P energy: -142.246 bonds (distance) P-C4' energy: -153.842 flat angles C4'-P-C4' energy: -148.692 flat angles P-C4'-P energy: -111.218 tors. eta vs tors. theta energy: -164.609 Dist. restrs. and SS energy: 16.254 (S_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: 202 Temperature: 1.300000 Total energy: -2116.740955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.026765 (E_RNA) where: Base-Base interactions energy: -1461.640 where: short stacking energy: -587.116 Base-Backbone interact. energy: 3.416 local terms energy: -674.802409 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -143.968 flat angles P-C4'-P energy: -95.362 tors. eta vs tors. theta energy: -144.261 Dist. restrs. and SS energy: 16.286 (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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1964.802140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.802140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.799130 (E_RNA) where: Base-Base interactions energy: -1327.073 where: short stacking energy: -548.467 Base-Backbone interact. energy: 0.379 local terms energy: -667.105288 where: bonds (distance) C4'-P energy: -127.899 bonds (distance) P-C4' energy: -155.801 flat angles C4'-P-C4' energy: -144.587 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: -147.870 Dist. restrs. and SS energy: 28.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -3255.377753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.377753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3260.516390 (E_RNA) where: Base-Base interactions energy: -2268.111 where: short stacking energy: -919.847 Base-Backbone interact. energy: -2.485 local terms energy: -989.920453 where: bonds (distance) C4'-P energy: -181.725 bonds (distance) P-C4' energy: -174.535 flat angles C4'-P-C4' energy: -201.691 flat angles P-C4'-P energy: -132.559 tors. eta vs tors. theta energy: -299.410 Dist. restrs. and SS energy: 5.139 (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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -3105.108056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.108056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.440057 (E_RNA) where: Base-Base interactions energy: -2130.960 where: short stacking energy: -882.391 Base-Backbone interact. energy: -4.273 local terms energy: -975.207055 where: bonds (distance) C4'-P energy: -172.231 bonds (distance) P-C4' energy: -182.877 flat angles C4'-P-C4' energy: -213.068 flat angles P-C4'-P energy: -130.655 tors. eta vs tors. theta energy: -276.375 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -3032.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.116271 (E_RNA) where: Base-Base interactions energy: -2049.753 where: short stacking energy: -865.170 Base-Backbone interact. energy: -0.003 local terms energy: -986.359430 where: bonds (distance) C4'-P energy: -165.858 bonds (distance) P-C4' energy: -174.848 flat angles C4'-P-C4' energy: -211.471 flat angles P-C4'-P energy: -146.868 tors. eta vs tors. theta energy: -287.315 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2863.526835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.543533 (E_RNA) where: Base-Base interactions energy: -1922.141 where: short stacking energy: -829.699 Base-Backbone interact. energy: -2.630 local terms energy: -942.771905 where: bonds (distance) C4'-P energy: -157.447 bonds (distance) P-C4' energy: -171.018 flat angles C4'-P-C4' energy: -199.736 flat angles P-C4'-P energy: -139.737 tors. eta vs tors. theta energy: -274.834 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2658.792254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.792254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.803094 (E_RNA) where: Base-Base interactions energy: -1791.118 where: short stacking energy: -766.225 Base-Backbone interact. energy: -2.961 local terms energy: -869.723931 where: bonds (distance) C4'-P energy: -160.292 bonds (distance) P-C4' energy: -158.354 flat angles C4'-P-C4' energy: -191.520 flat angles P-C4'-P energy: -122.531 tors. eta vs tors. theta energy: -237.026 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2582.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.711586 (E_RNA) where: Base-Base interactions energy: -1784.496 where: short stacking energy: -731.605 Base-Backbone interact. energy: 11.412 local terms energy: -819.627306 where: bonds (distance) C4'-P energy: -146.310 bonds (distance) P-C4' energy: -155.694 flat angles C4'-P-C4' energy: -177.027 flat angles P-C4'-P energy: -117.621 tors. eta vs tors. theta energy: -222.975 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2445.333897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.333897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.873046 (E_RNA) where: Base-Base interactions energy: -1693.271 where: short stacking energy: -672.763 Base-Backbone interact. energy: -0.762 local terms energy: -761.840144 where: bonds (distance) C4'-P energy: -140.131 bonds (distance) P-C4' energy: -139.111 flat angles C4'-P-C4' energy: -180.734 flat angles P-C4'-P energy: -99.473 tors. eta vs tors. theta energy: -202.391 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2237.286651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.286651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.825229 (E_RNA) where: Base-Base interactions energy: -1534.668 where: short stacking energy: -639.805 Base-Backbone interact. energy: -1.772 local terms energy: -719.385706 where: bonds (distance) C4'-P energy: -149.321 bonds (distance) P-C4' energy: -151.009 flat angles C4'-P-C4' energy: -152.760 flat angles P-C4'-P energy: -94.847 tors. eta vs tors. theta energy: -171.447 Dist. restrs. and SS energy: 18.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2058.064068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.064068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.128220 (E_RNA) where: Base-Base interactions energy: -1386.159 where: short stacking energy: -580.223 Base-Backbone interact. energy: -0.366 local terms energy: -697.603474 where: bonds (distance) C4'-P energy: -150.450 bonds (distance) P-C4' energy: -129.018 flat angles C4'-P-C4' energy: -153.723 flat angles P-C4'-P energy: -117.321 tors. eta vs tors. theta energy: -147.091 Dist. restrs. and SS energy: 26.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1970.185113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.185113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.178679 (E_RNA) where: Base-Base interactions energy: -1338.210 where: short stacking energy: -503.232 Base-Backbone interact. energy: 0.710 local terms energy: -654.677932 where: bonds (distance) C4'-P energy: -111.624 bonds (distance) P-C4' energy: -162.414 flat angles C4'-P-C4' energy: -144.196 flat angles P-C4'-P energy: -88.454 tors. eta vs tors. theta energy: -147.988 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -3315.299947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.299947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3320.111416 (E_RNA) where: Base-Base interactions energy: -2311.264 where: short stacking energy: -928.841 Base-Backbone interact. energy: -2.686 local terms energy: -1006.161179 where: bonds (distance) C4'-P energy: -173.018 bonds (distance) P-C4' energy: -187.388 flat angles C4'-P-C4' energy: -210.496 flat angles P-C4'-P energy: -136.087 tors. eta vs tors. theta energy: -299.172 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -3109.926108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.926108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.609355 (E_RNA) where: Base-Base interactions energy: -2131.703 where: short stacking energy: -881.609 Base-Backbone interact. energy: -0.467 local terms energy: -982.439997 where: bonds (distance) C4'-P energy: -183.981 bonds (distance) P-C4' energy: -198.674 flat angles C4'-P-C4' energy: -195.864 flat angles P-C4'-P energy: -123.513 tors. eta vs tors. theta energy: -280.409 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -3015.072153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.362119 (E_RNA) where: Base-Base interactions energy: -2063.807 where: short stacking energy: -876.633 Base-Backbone interact. energy: -6.676 local terms energy: -946.878614 where: bonds (distance) C4'-P energy: -172.994 bonds (distance) P-C4' energy: -168.677 flat angles C4'-P-C4' energy: -195.791 flat angles P-C4'-P energy: -137.488 tors. eta vs tors. theta energy: -271.929 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2825.001012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.001012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.181964 (E_RNA) where: Base-Base interactions energy: -1921.994 where: short stacking energy: -802.646 Base-Backbone interact. energy: -2.344 local terms energy: -903.843923 where: bonds (distance) C4'-P energy: -153.395 bonds (distance) P-C4' energy: -183.494 flat angles C4'-P-C4' energy: -180.398 flat angles P-C4'-P energy: -142.639 tors. eta vs tors. theta energy: -243.917 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2662.870084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.870084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.515404 (E_RNA) where: Base-Base interactions energy: -1787.223 where: short stacking energy: -760.159 Base-Backbone interact. energy: -4.242 local terms energy: -875.049636 where: bonds (distance) C4'-P energy: -169.321 bonds (distance) P-C4' energy: -170.671 flat angles C4'-P-C4' energy: -180.376 flat angles P-C4'-P energy: -117.200 tors. eta vs tors. theta energy: -237.482 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2618.328346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.328346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.970898 (E_RNA) where: Base-Base interactions energy: -1767.118 where: short stacking energy: -734.233 Base-Backbone interact. energy: -1.913 local terms energy: -854.939586 where: bonds (distance) C4'-P energy: -156.282 bonds (distance) P-C4' energy: -164.023 flat angles C4'-P-C4' energy: -184.344 flat angles P-C4'-P energy: -120.863 tors. eta vs tors. theta energy: -229.428 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2429.839160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.839160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.448980 (E_RNA) where: Base-Base interactions energy: -1709.720 where: short stacking energy: -687.711 Base-Backbone interact. energy: 1.896 local terms energy: -730.625301 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -152.933 flat angles C4'-P-C4' energy: -149.900 flat angles P-C4'-P energy: -85.194 tors. eta vs tors. theta energy: -203.511 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2196.991859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.991859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.297593 (E_RNA) where: Base-Base interactions energy: -1511.466 where: short stacking energy: -607.034 Base-Backbone interact. energy: 5.699 local terms energy: -718.530694 where: bonds (distance) C4'-P energy: -154.755 bonds (distance) P-C4' energy: -147.586 flat angles C4'-P-C4' energy: -144.554 flat angles P-C4'-P energy: -88.970 tors. eta vs tors. theta energy: -182.666 Dist. restrs. and SS energy: 27.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2123.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.576026 (E_RNA) where: Base-Base interactions energy: -1450.831 where: short stacking energy: -565.888 Base-Backbone interact. energy: -3.380 local terms energy: -689.365734 where: bonds (distance) C4'-P energy: -138.429 bonds (distance) P-C4' energy: -134.700 flat angles C4'-P-C4' energy: -172.335 flat angles P-C4'-P energy: -82.131 tors. eta vs tors. theta energy: -161.771 Dist. restrs. and SS energy: 20.223 (S_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: -2009.620948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.620948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.822633 (E_RNA) where: Base-Base interactions energy: -1329.787 where: short stacking energy: -546.165 Base-Backbone interact. energy: 2.243 local terms energy: -698.279204 where: bonds (distance) C4'-P energy: -141.344 bonds (distance) P-C4' energy: -157.863 flat angles C4'-P-C4' energy: -140.226 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -158.378 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -3331.683891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3331.683891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3336.818422 (E_RNA) where: Base-Base interactions energy: -2330.253 where: short stacking energy: -940.826 Base-Backbone interact. energy: -3.979 local terms energy: -1002.586762 where: bonds (distance) C4'-P energy: -189.211 bonds (distance) P-C4' energy: -173.859 flat angles C4'-P-C4' energy: -197.380 flat angles P-C4'-P energy: -139.912 tors. eta vs tors. theta energy: -302.226 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -3011.911956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.911956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.157301 (E_RNA) where: Base-Base interactions energy: -2053.806 where: short stacking energy: -889.660 Base-Backbone interact. energy: -2.613 local terms energy: -959.738152 where: bonds (distance) C4'-P energy: -176.098 bonds (distance) P-C4' energy: -187.858 flat angles C4'-P-C4' energy: -195.613 flat angles P-C4'-P energy: -134.741 tors. eta vs tors. theta energy: -265.429 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: 205 Temperature: 1.000000 Total energy: -3074.253438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.253438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.667268 (E_RNA) where: Base-Base interactions energy: -2112.288 where: short stacking energy: -859.556 Base-Backbone interact. energy: 2.251 local terms energy: -968.630701 where: bonds (distance) C4'-P energy: -158.070 bonds (distance) P-C4' energy: -171.111 flat angles C4'-P-C4' energy: -208.330 flat angles P-C4'-P energy: -135.884 tors. eta vs tors. theta energy: -295.236 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2830.240107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.240107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.058074 (E_RNA) where: Base-Base interactions energy: -1937.205 where: short stacking energy: -819.149 Base-Backbone interact. energy: -1.167 local terms energy: -896.685853 where: bonds (distance) C4'-P energy: -175.830 bonds (distance) P-C4' energy: -158.176 flat angles C4'-P-C4' energy: -187.197 flat angles P-C4'-P energy: -121.732 tors. eta vs tors. theta energy: -253.751 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2630.896412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.896412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.456994 (E_RNA) where: Base-Base interactions energy: -1785.282 where: short stacking energy: -740.805 Base-Backbone interact. energy: -2.000 local terms energy: -849.175207 where: bonds (distance) C4'-P energy: -169.870 bonds (distance) P-C4' energy: -153.664 flat angles C4'-P-C4' energy: -181.490 flat angles P-C4'-P energy: -127.812 tors. eta vs tors. theta energy: -216.339 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: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2643.295713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.295713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.596128 (E_RNA) where: Base-Base interactions energy: -1832.057 where: short stacking energy: -750.768 Base-Backbone interact. energy: 5.353 local terms energy: -823.892416 where: bonds (distance) C4'-P energy: -146.476 bonds (distance) P-C4' energy: -159.025 flat angles C4'-P-C4' energy: -186.258 flat angles P-C4'-P energy: -103.659 tors. eta vs tors. theta energy: -228.474 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2447.835774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.835774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.133496 (E_RNA) where: Base-Base interactions energy: -1651.266 where: short stacking energy: -671.277 Base-Backbone interact. energy: -1.940 local terms energy: -807.928019 where: bonds (distance) C4'-P energy: -157.048 bonds (distance) P-C4' energy: -168.313 flat angles C4'-P-C4' energy: -167.557 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -206.529 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2240.787484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.787484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.012911 (E_RNA) where: Base-Base interactions energy: -1550.021 where: short stacking energy: -634.359 Base-Backbone interact. energy: 2.118 local terms energy: -712.110185 where: bonds (distance) C4'-P energy: -136.690 bonds (distance) P-C4' energy: -153.275 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -89.544 tors. eta vs tors. theta energy: -184.988 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2100.791722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.791722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.330238 (E_RNA) where: Base-Base interactions energy: -1400.171 where: short stacking energy: -557.887 Base-Backbone interact. energy: 0.037 local terms energy: -717.196294 where: bonds (distance) C4'-P energy: -149.498 bonds (distance) P-C4' energy: -136.765 flat angles C4'-P-C4' energy: -157.341 flat angles P-C4'-P energy: -107.737 tors. eta vs tors. theta energy: -165.856 Dist. restrs. and SS energy: 16.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -2020.593339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.593339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.051362 (E_RNA) where: Base-Base interactions energy: -1410.092 where: short stacking energy: -540.926 Base-Backbone interact. energy: 4.622 local terms energy: -628.581998 where: bonds (distance) C4'-P energy: -127.962 bonds (distance) P-C4' energy: -139.310 flat angles C4'-P-C4' energy: -153.220 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -153.463 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -3277.864348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.864348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.453417 (E_RNA) where: Base-Base interactions energy: -2299.670 where: short stacking energy: -929.481 Base-Backbone interact. energy: 1.392 local terms energy: -982.174990 where: bonds (distance) C4'-P energy: -174.354 bonds (distance) P-C4' energy: -180.916 flat angles C4'-P-C4' energy: -188.776 flat angles P-C4'-P energy: -144.768 tors. eta vs tors. theta energy: -293.362 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -3041.307021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.307021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.824270 (E_RNA) where: Base-Base interactions energy: -2059.706 where: short stacking energy: -867.142 Base-Backbone interact. energy: -1.273 local terms energy: -982.845666 where: bonds (distance) C4'-P energy: -170.210 bonds (distance) P-C4' energy: -180.640 flat angles C4'-P-C4' energy: -209.407 flat angles P-C4'-P energy: -141.285 tors. eta vs tors. theta energy: -281.303 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -3047.567055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.567055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.527660 (E_RNA) where: Base-Base interactions energy: -2125.054 where: short stacking energy: -865.606 Base-Backbone interact. energy: -1.708 local terms energy: -924.766092 where: bonds (distance) C4'-P energy: -163.631 bonds (distance) P-C4' energy: -169.077 flat angles C4'-P-C4' energy: -188.915 flat angles P-C4'-P energy: -128.806 tors. eta vs tors. theta energy: -274.336 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2844.132477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.132477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.630231 (E_RNA) where: Base-Base interactions energy: -1934.927 where: short stacking energy: -808.507 Base-Backbone interact. energy: -1.939 local terms energy: -911.764656 where: bonds (distance) C4'-P energy: -154.757 bonds (distance) P-C4' energy: -161.851 flat angles C4'-P-C4' energy: -210.956 flat angles P-C4'-P energy: -132.793 tors. eta vs tors. theta energy: -251.408 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2733.542478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.542478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.765402 (E_RNA) where: Base-Base interactions energy: -1839.160 where: short stacking energy: -802.277 Base-Backbone interact. energy: -3.763 local terms energy: -894.841919 where: bonds (distance) C4'-P energy: -153.562 bonds (distance) P-C4' energy: -165.696 flat angles C4'-P-C4' energy: -197.034 flat angles P-C4'-P energy: -125.396 tors. eta vs tors. theta energy: -253.154 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2594.346537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.346537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.235770 (E_RNA) where: Base-Base interactions energy: -1774.480 where: short stacking energy: -766.379 Base-Backbone interact. energy: -3.652 local terms energy: -825.103718 where: bonds (distance) C4'-P energy: -122.817 bonds (distance) P-C4' energy: -152.435 flat angles C4'-P-C4' energy: -182.728 flat angles P-C4'-P energy: -127.486 tors. eta vs tors. theta energy: -239.637 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2440.652204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.652204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.403519 (E_RNA) where: Base-Base interactions energy: -1662.368 where: short stacking energy: -683.322 Base-Backbone interact. energy: 2.998 local terms energy: -794.034129 where: bonds (distance) C4'-P energy: -141.218 bonds (distance) P-C4' energy: -139.152 flat angles C4'-P-C4' energy: -169.811 flat angles P-C4'-P energy: -119.002 tors. eta vs tors. theta energy: -224.851 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2260.936138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.936138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.565117 (E_RNA) where: Base-Base interactions energy: -1540.679 where: short stacking energy: -625.766 Base-Backbone interact. energy: 1.034 local terms energy: -740.919214 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -158.459 flat angles C4'-P-C4' energy: -177.579 flat angles P-C4'-P energy: -102.821 tors. eta vs tors. theta energy: -175.615 Dist. restrs. and SS energy: 19.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2178.994513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.994513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.553102 (E_RNA) where: Base-Base interactions energy: -1488.542 where: short stacking energy: -590.343 Base-Backbone interact. energy: 3.398 local terms energy: -705.409126 where: bonds (distance) C4'-P energy: -139.550 bonds (distance) P-C4' energy: -128.482 flat angles C4'-P-C4' energy: -163.511 flat angles P-C4'-P energy: -103.208 tors. eta vs tors. theta energy: -170.658 Dist. restrs. and SS energy: 11.559 (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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -2038.253706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.253706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.536359 (E_RNA) where: Base-Base interactions energy: -1380.666 where: short stacking energy: -560.146 Base-Backbone interact. energy: 2.228 local terms energy: -671.098611 where: bonds (distance) C4'-P energy: -135.594 bonds (distance) P-C4' energy: -149.054 flat angles C4'-P-C4' energy: -134.256 flat angles P-C4'-P energy: -93.476 tors. eta vs tors. theta energy: -158.720 Dist. restrs. and SS energy: 11.283 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -3312.162293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.162293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3316.849797 (E_RNA) where: Base-Base interactions energy: -2295.913 where: short stacking energy: -922.520 Base-Backbone interact. energy: -2.626 local terms energy: -1018.310802 where: bonds (distance) C4'-P energy: -182.731 bonds (distance) P-C4' energy: -184.633 flat angles C4'-P-C4' energy: -214.362 flat angles P-C4'-P energy: -140.608 tors. eta vs tors. theta energy: -295.978 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -3136.591787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.591787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.459241 (E_RNA) where: Base-Base interactions energy: -2164.207 where: short stacking energy: -890.641 Base-Backbone interact. energy: -0.231 local terms energy: -975.021383 where: bonds (distance) C4'-P energy: -177.684 bonds (distance) P-C4' energy: -177.833 flat angles C4'-P-C4' energy: -202.504 flat angles P-C4'-P energy: -137.742 tors. eta vs tors. theta energy: -279.259 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2922.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.767026 (E_RNA) where: Base-Base interactions energy: -1981.833 where: short stacking energy: -833.431 Base-Backbone interact. energy: 1.459 local terms energy: -946.393201 where: bonds (distance) C4'-P energy: -163.523 bonds (distance) P-C4' energy: -180.397 flat angles C4'-P-C4' energy: -197.525 flat angles P-C4'-P energy: -148.488 tors. eta vs tors. theta energy: -256.460 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2879.428676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.428676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.619504 (E_RNA) where: Base-Base interactions energy: -1956.297 where: short stacking energy: -803.836 Base-Backbone interact. energy: -4.629 local terms energy: -920.693784 where: bonds (distance) C4'-P energy: -169.516 bonds (distance) P-C4' energy: -170.208 flat angles C4'-P-C4' energy: -194.961 flat angles P-C4'-P energy: -123.112 tors. eta vs tors. theta energy: -262.897 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2688.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.481340 (E_RNA) where: Base-Base interactions energy: -1809.429 where: short stacking energy: -769.931 Base-Backbone interact. energy: 0.033 local terms energy: -887.085508 where: bonds (distance) C4'-P energy: -141.060 bonds (distance) P-C4' energy: -175.443 flat angles C4'-P-C4' energy: -198.781 flat angles P-C4'-P energy: -124.552 tors. eta vs tors. theta energy: -247.248 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2622.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.224196 (E_RNA) where: Base-Base interactions energy: -1768.785 where: short stacking energy: -724.442 Base-Backbone interact. energy: -3.648 local terms energy: -858.791082 where: bonds (distance) C4'-P energy: -160.149 bonds (distance) P-C4' energy: -172.898 flat angles C4'-P-C4' energy: -185.828 flat angles P-C4'-P energy: -113.368 tors. eta vs tors. theta energy: -226.548 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2517.106098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.106098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.950451 (E_RNA) where: Base-Base interactions energy: -1690.727 where: short stacking energy: -682.148 Base-Backbone interact. energy: -3.800 local terms energy: -830.423153 where: bonds (distance) C4'-P energy: -149.550 bonds (distance) P-C4' energy: -169.198 flat angles C4'-P-C4' energy: -173.257 flat angles P-C4'-P energy: -117.109 tors. eta vs tors. theta energy: -221.308 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2240.021608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.021608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.938386 (E_RNA) where: Base-Base interactions energy: -1510.119 where: short stacking energy: -622.330 Base-Backbone interact. energy: -2.965 local terms energy: -746.854526 where: bonds (distance) C4'-P energy: -142.783 bonds (distance) P-C4' energy: -170.743 flat angles C4'-P-C4' energy: -160.439 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -178.536 Dist. restrs. and SS energy: 19.917 (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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2137.749454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.749454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.338828 (E_RNA) where: Base-Base interactions energy: -1480.720 where: short stacking energy: -600.043 Base-Backbone interact. energy: -1.528 local terms energy: -685.090768 where: bonds (distance) C4'-P energy: -128.818 bonds (distance) P-C4' energy: -127.623 flat angles C4'-P-C4' energy: -156.878 flat angles P-C4'-P energy: -104.812 tors. eta vs tors. theta energy: -166.960 Dist. restrs. and SS energy: 29.589 (S_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: -2047.345342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.345342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.282428 (E_RNA) where: Base-Base interactions energy: -1374.624 where: short stacking energy: -575.210 Base-Backbone interact. energy: 8.737 local terms energy: -696.395242 where: bonds (distance) C4'-P energy: -165.637 bonds (distance) P-C4' energy: -138.308 flat angles C4'-P-C4' energy: -146.443 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -154.624 Dist. restrs. and SS energy: 14.937 (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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -3304.829350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.829350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3310.295895 (E_RNA) where: Base-Base interactions energy: -2295.698 where: short stacking energy: -935.804 Base-Backbone interact. energy: -2.972 local terms energy: -1011.625731 where: bonds (distance) C4'-P energy: -173.515 bonds (distance) P-C4' energy: -181.837 flat angles C4'-P-C4' energy: -210.125 flat angles P-C4'-P energy: -143.880 tors. eta vs tors. theta energy: -302.269 Dist. restrs. and SS energy: 5.467 (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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -3126.013080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.013080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.794109 (E_RNA) where: Base-Base interactions energy: -2167.249 where: short stacking energy: -883.587 Base-Backbone interact. energy: -3.672 local terms energy: -958.872645 where: bonds (distance) C4'-P energy: -161.292 bonds (distance) P-C4' energy: -170.100 flat angles C4'-P-C4' energy: -208.765 flat angles P-C4'-P energy: -130.343 tors. eta vs tors. theta energy: -288.372 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2932.913156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.913156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.068706 (E_RNA) where: Base-Base interactions energy: -1992.435 where: short stacking energy: -834.377 Base-Backbone interact. energy: -1.405 local terms energy: -943.228390 where: bonds (distance) C4'-P energy: -165.482 bonds (distance) P-C4' energy: -189.614 flat angles C4'-P-C4' energy: -193.249 flat angles P-C4'-P energy: -129.360 tors. eta vs tors. theta energy: -265.524 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2889.847539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.847539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.112620 (E_RNA) where: Base-Base interactions energy: -1982.028 where: short stacking energy: -825.568 Base-Backbone interact. energy: -5.589 local terms energy: -906.495554 where: bonds (distance) C4'-P energy: -170.318 bonds (distance) P-C4' energy: -168.227 flat angles C4'-P-C4' energy: -193.026 flat angles P-C4'-P energy: -112.379 tors. eta vs tors. theta energy: -262.545 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2723.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.102460 (E_RNA) where: Base-Base interactions energy: -1852.377 where: short stacking energy: -774.319 Base-Backbone interact. energy: -3.643 local terms energy: -871.082505 where: bonds (distance) C4'-P energy: -161.600 bonds (distance) P-C4' energy: -157.849 flat angles C4'-P-C4' energy: -197.606 flat angles P-C4'-P energy: -107.496 tors. eta vs tors. theta energy: -246.531 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2595.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.988566 (E_RNA) where: Base-Base interactions energy: -1780.394 where: short stacking energy: -725.712 Base-Backbone interact. energy: -3.621 local terms energy: -813.973861 where: bonds (distance) C4'-P energy: -159.739 bonds (distance) P-C4' energy: -138.667 flat angles C4'-P-C4' energy: -173.841 flat angles P-C4'-P energy: -128.679 tors. eta vs tors. theta energy: -213.049 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2491.443445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.443445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.808314 (E_RNA) where: Base-Base interactions energy: -1728.736 where: short stacking energy: -713.027 Base-Backbone interact. energy: 3.502 local terms energy: -774.574226 where: bonds (distance) C4'-P energy: -135.590 bonds (distance) P-C4' energy: -148.130 flat angles C4'-P-C4' energy: -163.795 flat angles P-C4'-P energy: -119.775 tors. eta vs tors. theta energy: -207.284 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2294.643619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.643619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.404840 (E_RNA) where: Base-Base interactions energy: -1527.931 where: short stacking energy: -644.717 Base-Backbone interact. energy: -0.718 local terms energy: -779.755583 where: bonds (distance) C4'-P energy: -127.014 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -192.948 flat angles P-C4'-P energy: -106.266 tors. eta vs tors. theta energy: -206.934 Dist. restrs. and SS energy: 13.761 (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: 208 Temperature: 1.300000 Total energy: -2131.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.743230 (E_RNA) where: Base-Base interactions energy: -1428.264 where: short stacking energy: -591.003 Base-Backbone interact. energy: -6.438 local terms energy: -707.041429 where: bonds (distance) C4'-P energy: -136.360 bonds (distance) P-C4' energy: -157.885 flat angles C4'-P-C4' energy: -149.752 flat angles P-C4'-P energy: -98.466 tors. eta vs tors. theta energy: -164.579 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -2056.876320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.876320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.182092 (E_RNA) where: Base-Base interactions energy: -1370.549 where: short stacking energy: -533.352 Base-Backbone interact. energy: 0.032 local terms energy: -701.664864 where: bonds (distance) C4'-P energy: -168.872 bonds (distance) P-C4' energy: -153.489 flat angles C4'-P-C4' energy: -148.007 flat angles P-C4'-P energy: -81.469 tors. eta vs tors. theta energy: -149.827 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -3270.387612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.387612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.351871 (E_RNA) where: Base-Base interactions energy: -2274.785 where: short stacking energy: -919.049 Base-Backbone interact. energy: -1.298 local terms energy: -999.268800 where: bonds (distance) C4'-P energy: -162.988 bonds (distance) P-C4' energy: -185.715 flat angles C4'-P-C4' energy: -218.944 flat angles P-C4'-P energy: -139.185 tors. eta vs tors. theta energy: -292.437 Dist. restrs. and SS energy: 4.964 (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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -3116.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.049276 (E_RNA) where: Base-Base interactions energy: -2158.870 where: short stacking energy: -854.077 Base-Backbone interact. energy: -3.805 local terms energy: -956.374663 where: bonds (distance) C4'-P energy: -173.456 bonds (distance) P-C4' energy: -193.042 flat angles C4'-P-C4' energy: -195.161 flat angles P-C4'-P energy: -125.695 tors. eta vs tors. theta energy: -269.021 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2953.189887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.189887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.124464 (E_RNA) where: Base-Base interactions energy: -2007.245 where: short stacking energy: -852.807 Base-Backbone interact. energy: 0.100 local terms energy: -951.979571 where: bonds (distance) C4'-P energy: -167.643 bonds (distance) P-C4' energy: -179.802 flat angles C4'-P-C4' energy: -199.354 flat angles P-C4'-P energy: -143.097 tors. eta vs tors. theta energy: -262.083 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2910.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.286632 (E_RNA) where: Base-Base interactions energy: -2000.190 where: short stacking energy: -830.929 Base-Backbone interact. energy: -3.013 local terms energy: -911.083761 where: bonds (distance) C4'-P energy: -179.758 bonds (distance) P-C4' energy: -162.290 flat angles C4'-P-C4' energy: -184.221 flat angles P-C4'-P energy: -117.649 tors. eta vs tors. theta energy: -267.165 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2713.267261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.267261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.181549 (E_RNA) where: Base-Base interactions energy: -1848.077 where: short stacking energy: -774.007 Base-Backbone interact. energy: -1.208 local terms energy: -868.896213 where: bonds (distance) C4'-P energy: -166.109 bonds (distance) P-C4' energy: -148.855 flat angles C4'-P-C4' energy: -182.235 flat angles P-C4'-P energy: -119.206 tors. eta vs tors. theta energy: -252.491 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2581.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.491187 (E_RNA) where: Base-Base interactions energy: -1763.166 where: short stacking energy: -703.951 Base-Backbone interact. energy: -2.379 local terms energy: -824.945835 where: bonds (distance) C4'-P energy: -163.751 bonds (distance) P-C4' energy: -153.749 flat angles C4'-P-C4' energy: -182.027 flat angles P-C4'-P energy: -108.747 tors. eta vs tors. theta energy: -216.672 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2459.402202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.402202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.899341 (E_RNA) where: Base-Base interactions energy: -1666.313 where: short stacking energy: -703.850 Base-Backbone interact. energy: 1.894 local terms energy: -805.480677 where: bonds (distance) C4'-P energy: -152.849 bonds (distance) P-C4' energy: -174.013 flat angles C4'-P-C4' energy: -174.623 flat angles P-C4'-P energy: -99.818 tors. eta vs tors. theta energy: -204.179 Dist. restrs. and SS energy: 10.497 (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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2210.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.809205 (E_RNA) where: Base-Base interactions energy: -1509.095 where: short stacking energy: -609.485 Base-Backbone interact. energy: -2.506 local terms energy: -711.207980 where: bonds (distance) C4'-P energy: -139.774 bonds (distance) P-C4' energy: -143.963 flat angles C4'-P-C4' energy: -148.852 flat angles P-C4'-P energy: -101.402 tors. eta vs tors. theta energy: -177.218 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2164.159631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.159631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.045180 (E_RNA) where: Base-Base interactions energy: -1441.186 where: short stacking energy: -595.703 Base-Backbone interact. energy: -0.729 local terms energy: -740.130740 where: bonds (distance) C4'-P energy: -155.776 bonds (distance) P-C4' energy: -144.915 flat angles C4'-P-C4' energy: -162.680 flat angles P-C4'-P energy: -105.121 tors. eta vs tors. theta energy: -171.637 Dist. restrs. and SS energy: 17.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1978.895768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.895768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.710078 (E_RNA) where: Base-Base interactions energy: -1341.793 where: short stacking energy: -533.014 Base-Backbone interact. energy: 6.477 local terms energy: -667.393734 where: bonds (distance) C4'-P energy: -132.623 bonds (distance) P-C4' energy: -136.948 flat angles C4'-P-C4' energy: -170.056 flat angles P-C4'-P energy: -81.007 tors. eta vs tors. theta energy: -146.761 Dist. restrs. and SS energy: 23.814 (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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -3270.419529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.419529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.179467 (E_RNA) where: Base-Base interactions energy: -2282.761 where: short stacking energy: -919.395 Base-Backbone interact. energy: -0.799 local terms energy: -991.619053 where: bonds (distance) C4'-P energy: -180.773 bonds (distance) P-C4' energy: -164.508 flat angles C4'-P-C4' energy: -213.101 flat angles P-C4'-P energy: -139.236 tors. eta vs tors. theta energy: -294.002 Dist. restrs. and SS energy: 4.760 (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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -3144.733818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.733818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.709000 (E_RNA) where: Base-Base interactions energy: -2180.687 where: short stacking energy: -892.105 Base-Backbone interact. energy: 0.542 local terms energy: -968.564285 where: bonds (distance) C4'-P energy: -161.343 bonds (distance) P-C4' energy: -185.690 flat angles C4'-P-C4' energy: -194.047 flat angles P-C4'-P energy: -140.382 tors. eta vs tors. theta energy: -287.102 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: 210 Temperature: 1.000000 Total energy: -3002.394521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.394521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.096833 (E_RNA) where: Base-Base interactions energy: -2034.562 where: short stacking energy: -893.320 Base-Backbone interact. energy: -2.862 local terms energy: -970.673135 where: bonds (distance) C4'-P energy: -161.568 bonds (distance) P-C4' energy: -196.685 flat angles C4'-P-C4' energy: -190.841 flat angles P-C4'-P energy: -130.925 tors. eta vs tors. theta energy: -290.653 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2915.187326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.187326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.499882 (E_RNA) where: Base-Base interactions energy: -1974.671 where: short stacking energy: -824.480 Base-Backbone interact. energy: 0.143 local terms energy: -942.971075 where: bonds (distance) C4'-P energy: -151.085 bonds (distance) P-C4' energy: -183.436 flat angles C4'-P-C4' energy: -196.060 flat angles P-C4'-P energy: -141.672 tors. eta vs tors. theta energy: -270.719 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2685.698087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.698087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.691873 (E_RNA) where: Base-Base interactions energy: -1804.253 where: short stacking energy: -773.208 Base-Backbone interact. energy: -1.450 local terms energy: -885.989169 where: bonds (distance) C4'-P energy: -171.482 bonds (distance) P-C4' energy: -156.551 flat angles C4'-P-C4' energy: -185.660 flat angles P-C4'-P energy: -131.612 tors. eta vs tors. theta energy: -240.684 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2577.896065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.896065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.749338 (E_RNA) where: Base-Base interactions energy: -1777.857 where: short stacking energy: -723.351 Base-Backbone interact. energy: -4.600 local terms energy: -808.291440 where: bonds (distance) C4'-P energy: -152.727 bonds (distance) P-C4' energy: -167.658 flat angles C4'-P-C4' energy: -176.770 flat angles P-C4'-P energy: -89.243 tors. eta vs tors. theta energy: -221.893 Dist. restrs. and SS energy: 12.853 (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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2462.131438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.131438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.734508 (E_RNA) where: Base-Base interactions energy: -1679.016 where: short stacking energy: -687.252 Base-Backbone interact. energy: 3.094 local terms energy: -796.812226 where: bonds (distance) C4'-P energy: -149.006 bonds (distance) P-C4' energy: -168.731 flat angles C4'-P-C4' energy: -172.580 flat angles P-C4'-P energy: -105.799 tors. eta vs tors. theta energy: -200.696 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2254.731329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.731329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.071794 (E_RNA) where: Base-Base interactions energy: -1539.357 where: short stacking energy: -622.784 Base-Backbone interact. energy: -0.590 local terms energy: -729.123985 where: bonds (distance) C4'-P energy: -156.046 bonds (distance) P-C4' energy: -152.139 flat angles C4'-P-C4' energy: -154.385 flat angles P-C4'-P energy: -85.191 tors. eta vs tors. theta energy: -181.364 Dist. restrs. and SS energy: 14.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2196.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.304239 (E_RNA) where: Base-Base interactions energy: -1507.002 where: short stacking energy: -597.002 Base-Backbone interact. energy: 0.416 local terms energy: -701.717988 where: bonds (distance) C4'-P energy: -161.262 bonds (distance) P-C4' energy: -136.232 flat angles C4'-P-C4' energy: -140.468 flat angles P-C4'-P energy: -91.572 tors. eta vs tors. theta energy: -172.184 Dist. restrs. and SS energy: 12.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1960.279812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.279812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.204630 (E_RNA) where: Base-Base interactions energy: -1349.802 where: short stacking energy: -554.102 Base-Backbone interact. energy: 4.778 local terms energy: -639.180430 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -136.585 flat angles C4'-P-C4' energy: -139.771 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -140.950 Dist. restrs. and SS energy: 23.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -3268.995284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.995284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.361648 (E_RNA) where: Base-Base interactions energy: -2268.720 where: short stacking energy: -925.452 Base-Backbone interact. energy: 2.150 local terms energy: -1007.791969 where: bonds (distance) C4'-P energy: -181.409 bonds (distance) P-C4' energy: -175.896 flat angles C4'-P-C4' energy: -214.685 flat angles P-C4'-P energy: -139.028 tors. eta vs tors. theta energy: -296.774 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -3158.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.214943 (E_RNA) where: Base-Base interactions energy: -2172.272 where: short stacking energy: -877.532 Base-Backbone interact. energy: -5.922 local terms energy: -983.020794 where: bonds (distance) C4'-P energy: -168.086 bonds (distance) P-C4' energy: -176.673 flat angles C4'-P-C4' energy: -212.059 flat angles P-C4'-P energy: -141.003 tors. eta vs tors. theta energy: -285.200 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2959.525459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.525459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.019444 (E_RNA) where: Base-Base interactions energy: -2006.449 where: short stacking energy: -872.766 Base-Backbone interact. energy: -1.917 local terms energy: -953.653797 where: bonds (distance) C4'-P energy: -181.589 bonds (distance) P-C4' energy: -167.606 flat angles C4'-P-C4' energy: -188.424 flat angles P-C4'-P energy: -135.640 tors. eta vs tors. theta energy: -280.394 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2875.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.345342 (E_RNA) where: Base-Base interactions energy: -1961.492 where: short stacking energy: -818.786 Base-Backbone interact. energy: -4.170 local terms energy: -913.683153 where: bonds (distance) C4'-P energy: -161.881 bonds (distance) P-C4' energy: -174.568 flat angles C4'-P-C4' energy: -196.086 flat angles P-C4'-P energy: -109.346 tors. eta vs tors. theta energy: -271.803 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2689.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.521195 (E_RNA) where: Base-Base interactions energy: -1834.023 where: short stacking energy: -777.938 Base-Backbone interact. energy: -0.936 local terms energy: -858.563003 where: bonds (distance) C4'-P energy: -144.070 bonds (distance) P-C4' energy: -162.873 flat angles C4'-P-C4' energy: -186.705 flat angles P-C4'-P energy: -130.434 tors. eta vs tors. theta energy: -234.481 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2555.727370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.727370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.302734 (E_RNA) where: Base-Base interactions energy: -1748.665 where: short stacking energy: -695.026 Base-Backbone interact. energy: 6.447 local terms energy: -821.084503 where: bonds (distance) C4'-P energy: -178.636 bonds (distance) P-C4' energy: -158.853 flat angles C4'-P-C4' energy: -173.974 flat angles P-C4'-P energy: -98.875 tors. eta vs tors. theta energy: -210.747 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2460.238741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.238741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.924912 (E_RNA) where: Base-Base interactions energy: -1693.188 where: short stacking energy: -687.225 Base-Backbone interact. energy: -0.702 local terms energy: -777.035182 where: bonds (distance) C4'-P energy: -155.530 bonds (distance) P-C4' energy: -143.277 flat angles C4'-P-C4' energy: -172.172 flat angles P-C4'-P energy: -100.673 tors. eta vs tors. theta energy: -205.383 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2292.730666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.730666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.986059 (E_RNA) where: Base-Base interactions energy: -1554.141 where: short stacking energy: -649.877 Base-Backbone interact. energy: 2.559 local terms energy: -761.403609 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -138.909 flat angles C4'-P-C4' energy: -163.159 flat angles P-C4'-P energy: -122.566 tors. eta vs tors. theta energy: -201.664 Dist. restrs. and SS energy: 20.255 (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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2176.471088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.471088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.460165 (E_RNA) where: Base-Base interactions energy: -1490.469 where: short stacking energy: -583.478 Base-Backbone interact. energy: -5.217 local terms energy: -688.773926 where: bonds (distance) C4'-P energy: -139.103 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -161.562 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -164.799 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1993.119041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.119041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.226044 (E_RNA) where: Base-Base interactions energy: -1364.371 where: short stacking energy: -536.393 Base-Backbone interact. energy: 1.473 local terms energy: -645.327452 where: bonds (distance) C4'-P energy: -145.641 bonds (distance) P-C4' energy: -135.177 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -93.168 tors. eta vs tors. theta energy: -136.854 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3282.789430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.789430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.361328 (E_RNA) where: Base-Base interactions energy: -2302.714 where: short stacking energy: -927.194 Base-Backbone interact. energy: -2.854 local terms energy: -981.793231 where: bonds (distance) C4'-P energy: -168.586 bonds (distance) P-C4' energy: -179.509 flat angles C4'-P-C4' energy: -208.688 flat angles P-C4'-P energy: -138.985 tors. eta vs tors. theta energy: -286.026 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: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -3134.045171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.045171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.814833 (E_RNA) where: Base-Base interactions energy: -2177.141 where: short stacking energy: -895.754 Base-Backbone interact. energy: 0.114 local terms energy: -960.788291 where: bonds (distance) C4'-P energy: -172.997 bonds (distance) P-C4' energy: -173.450 flat angles C4'-P-C4' energy: -189.161 flat angles P-C4'-P energy: -131.828 tors. eta vs tors. theta energy: -293.352 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2994.248648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.248648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.416543 (E_RNA) where: Base-Base interactions energy: -2031.718 where: short stacking energy: -854.702 Base-Backbone interact. energy: -3.249 local terms energy: -962.449694 where: bonds (distance) C4'-P energy: -180.403 bonds (distance) P-C4' energy: -168.909 flat angles C4'-P-C4' energy: -201.454 flat angles P-C4'-P energy: -135.658 tors. eta vs tors. theta energy: -276.026 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2869.148974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.148974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.133891 (E_RNA) where: Base-Base interactions energy: -1983.447 where: short stacking energy: -845.663 Base-Backbone interact. energy: -1.826 local terms energy: -887.860791 where: bonds (distance) C4'-P energy: -153.242 bonds (distance) P-C4' energy: -162.859 flat angles C4'-P-C4' energy: -189.781 flat angles P-C4'-P energy: -124.166 tors. eta vs tors. theta energy: -257.814 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2676.804073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.804073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.266502 (E_RNA) where: Base-Base interactions energy: -1789.202 where: short stacking energy: -780.049 Base-Backbone interact. energy: -1.455 local terms energy: -890.610261 where: bonds (distance) C4'-P energy: -187.766 bonds (distance) P-C4' energy: -169.411 flat angles C4'-P-C4' energy: -181.144 flat angles P-C4'-P energy: -101.177 tors. eta vs tors. theta energy: -251.113 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2568.816289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.816289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.818841 (E_RNA) where: Base-Base interactions energy: -1720.435 where: short stacking energy: -703.902 Base-Backbone interact. energy: -2.972 local terms energy: -850.411633 where: bonds (distance) C4'-P energy: -139.593 bonds (distance) P-C4' energy: -175.596 flat angles C4'-P-C4' energy: -183.713 flat angles P-C4'-P energy: -121.517 tors. eta vs tors. theta energy: -229.993 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2397.488263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.488263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.463125 (E_RNA) where: Base-Base interactions energy: -1643.886 where: short stacking energy: -652.580 Base-Backbone interact. energy: -3.503 local terms energy: -766.073789 where: bonds (distance) C4'-P energy: -145.832 bonds (distance) P-C4' energy: -148.997 flat angles C4'-P-C4' energy: -167.186 flat angles P-C4'-P energy: -106.198 tors. eta vs tors. theta energy: -197.861 Dist. restrs. and SS energy: 15.975 (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: 212 Temperature: 1.250000 Total energy: -2310.129182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.129182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.853036 (E_RNA) where: Base-Base interactions energy: -1574.213 where: short stacking energy: -632.248 Base-Backbone interact. energy: -0.489 local terms energy: -754.151634 where: bonds (distance) C4'-P energy: -149.416 bonds (distance) P-C4' energy: -140.666 flat angles C4'-P-C4' energy: -181.001 flat angles P-C4'-P energy: -95.076 tors. eta vs tors. theta energy: -187.993 Dist. restrs. and SS energy: 18.724 (S_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: 212 Temperature: 1.300000 Total energy: -2134.374225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.374225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.257312 (E_RNA) where: Base-Base interactions energy: -1472.803 where: short stacking energy: -584.824 Base-Backbone interact. energy: 5.561 local terms energy: -676.015613 where: bonds (distance) C4'-P energy: -105.826 bonds (distance) P-C4' energy: -150.917 flat angles C4'-P-C4' energy: -176.605 flat angles P-C4'-P energy: -77.567 tors. eta vs tors. theta energy: -165.100 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -2005.169124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.169124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.810199 (E_RNA) where: Base-Base interactions energy: -1390.264 where: short stacking energy: -568.153 Base-Backbone interact. energy: -3.571 local terms energy: -634.975088 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -137.297 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -65.580 tors. eta vs tors. theta energy: -156.852 Dist. restrs. and SS energy: 23.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3278.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.307399 (E_RNA) where: Base-Base interactions energy: -2258.506 where: short stacking energy: -918.153 Base-Backbone interact. energy: -5.576 local terms energy: -1019.225484 where: bonds (distance) C4'-P energy: -172.188 bonds (distance) P-C4' energy: -196.523 flat angles C4'-P-C4' energy: -209.025 flat angles P-C4'-P energy: -144.182 tors. eta vs tors. theta energy: -297.307 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -3148.795763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.795763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.733494 (E_RNA) where: Base-Base interactions energy: -2172.434 where: short stacking energy: -849.428 Base-Backbone interact. energy: -0.795 local terms energy: -980.503779 where: bonds (distance) C4'-P energy: -177.525 bonds (distance) P-C4' energy: -186.648 flat angles C4'-P-C4' energy: -213.474 flat angles P-C4'-P energy: -128.224 tors. eta vs tors. theta energy: -274.632 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -3034.646308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.646308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.986992 (E_RNA) where: Base-Base interactions energy: -2086.775 where: short stacking energy: -868.772 Base-Backbone interact. energy: -2.142 local terms energy: -949.070382 where: bonds (distance) C4'-P energy: -156.503 bonds (distance) P-C4' energy: -180.960 flat angles C4'-P-C4' energy: -187.408 flat angles P-C4'-P energy: -137.963 tors. eta vs tors. theta energy: -286.236 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2883.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.229018 (E_RNA) where: Base-Base interactions energy: -1951.795 where: short stacking energy: -869.722 Base-Backbone interact. energy: -2.893 local terms energy: -934.541887 where: bonds (distance) C4'-P energy: -167.710 bonds (distance) P-C4' energy: -162.274 flat angles C4'-P-C4' energy: -203.498 flat angles P-C4'-P energy: -127.482 tors. eta vs tors. theta energy: -273.579 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2697.667823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.667823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.929382 (E_RNA) where: Base-Base interactions energy: -1848.222 where: short stacking energy: -774.445 Base-Backbone interact. energy: -4.198 local terms energy: -849.509161 where: bonds (distance) C4'-P energy: -162.005 bonds (distance) P-C4' energy: -157.842 flat angles C4'-P-C4' energy: -182.206 flat angles P-C4'-P energy: -109.289 tors. eta vs tors. theta energy: -238.168 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2539.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.016170 (E_RNA) where: Base-Base interactions energy: -1738.678 where: short stacking energy: -709.107 Base-Backbone interact. energy: -0.289 local terms energy: -810.049297 where: bonds (distance) C4'-P energy: -164.468 bonds (distance) P-C4' energy: -159.308 flat angles C4'-P-C4' energy: -164.564 flat angles P-C4'-P energy: -106.738 tors. eta vs tors. theta energy: -214.971 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2444.534740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.534740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.589407 (E_RNA) where: Base-Base interactions energy: -1663.842 where: short stacking energy: -687.826 Base-Backbone interact. energy: 1.239 local terms energy: -795.987063 where: bonds (distance) C4'-P energy: -146.017 bonds (distance) P-C4' energy: -175.420 flat angles C4'-P-C4' energy: -185.039 flat angles P-C4'-P energy: -95.537 tors. eta vs tors. theta energy: -193.974 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2257.944124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.944124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.107098 (E_RNA) where: Base-Base interactions energy: -1565.409 where: short stacking energy: -621.612 Base-Backbone interact. energy: 0.618 local terms energy: -707.315407 where: bonds (distance) C4'-P energy: -137.381 bonds (distance) P-C4' energy: -130.696 flat angles C4'-P-C4' energy: -143.976 flat angles P-C4'-P energy: -113.247 tors. eta vs tors. theta energy: -182.016 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2137.759402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.759402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.969904 (E_RNA) where: Base-Base interactions energy: -1480.920 where: short stacking energy: -611.734 Base-Backbone interact. energy: -0.154 local terms energy: -675.895344 where: bonds (distance) C4'-P energy: -127.768 bonds (distance) P-C4' energy: -156.134 flat angles C4'-P-C4' energy: -150.557 flat angles P-C4'-P energy: -83.055 tors. eta vs tors. theta energy: -158.382 Dist. restrs. and SS energy: 19.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -2024.900308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.900308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.618216 (E_RNA) where: Base-Base interactions energy: -1354.400 where: short stacking energy: -531.265 Base-Backbone interact. energy: -2.174 local terms energy: -690.044220 where: bonds (distance) C4'-P energy: -129.721 bonds (distance) P-C4' energy: -139.845 flat angles C4'-P-C4' energy: -155.037 flat angles P-C4'-P energy: -112.421 tors. eta vs tors. theta energy: -153.020 Dist. restrs. and SS energy: 21.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3308.921621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.921621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3313.588984 (E_RNA) where: Base-Base interactions energy: -2291.591 where: short stacking energy: -935.817 Base-Backbone interact. energy: 0.462 local terms energy: -1022.459816 where: bonds (distance) C4'-P energy: -184.054 bonds (distance) P-C4' energy: -181.562 flat angles C4'-P-C4' energy: -215.315 flat angles P-C4'-P energy: -142.494 tors. eta vs tors. theta energy: -299.034 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -3147.006970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.006970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.072416 (E_RNA) where: Base-Base interactions energy: -2159.024 where: short stacking energy: -877.161 Base-Backbone interact. energy: -3.631 local terms energy: -989.418069 where: bonds (distance) C4'-P energy: -178.816 bonds (distance) P-C4' energy: -178.261 flat angles C4'-P-C4' energy: -212.754 flat angles P-C4'-P energy: -134.492 tors. eta vs tors. theta energy: -285.096 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -3036.342975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.342975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.342036 (E_RNA) where: Base-Base interactions energy: -2095.410 where: short stacking energy: -855.902 Base-Backbone interact. energy: -2.940 local terms energy: -941.991860 where: bonds (distance) C4'-P energy: -172.254 bonds (distance) P-C4' energy: -179.217 flat angles C4'-P-C4' energy: -196.145 flat angles P-C4'-P energy: -116.003 tors. eta vs tors. theta energy: -278.372 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2900.228518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.228518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.086325 (E_RNA) where: Base-Base interactions energy: -1966.828 where: short stacking energy: -818.650 Base-Backbone interact. energy: -1.135 local terms energy: -938.122714 where: bonds (distance) C4'-P energy: -167.536 bonds (distance) P-C4' energy: -168.130 flat angles C4'-P-C4' energy: -211.556 flat angles P-C4'-P energy: -125.127 tors. eta vs tors. theta energy: -265.773 Dist. restrs. and SS energy: 5.858 (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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2784.127796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.127796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.742303 (E_RNA) where: Base-Base interactions energy: -1891.515 where: short stacking energy: -783.577 Base-Backbone interact. energy: -3.721 local terms energy: -891.506301 where: bonds (distance) C4'-P energy: -162.983 bonds (distance) P-C4' energy: -175.132 flat angles C4'-P-C4' energy: -195.421 flat angles P-C4'-P energy: -116.517 tors. eta vs tors. theta energy: -241.453 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2592.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.928640 (E_RNA) where: Base-Base interactions energy: -1789.867 where: short stacking energy: -712.477 Base-Backbone interact. energy: -2.197 local terms energy: -806.864968 where: bonds (distance) C4'-P energy: -152.328 bonds (distance) P-C4' energy: -161.347 flat angles C4'-P-C4' energy: -171.815 flat angles P-C4'-P energy: -108.223 tors. eta vs tors. theta energy: -213.152 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2409.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.113790 (E_RNA) where: Base-Base interactions energy: -1654.672 where: short stacking energy: -674.950 Base-Backbone interact. energy: 2.664 local terms energy: -768.105890 where: bonds (distance) C4'-P energy: -143.539 bonds (distance) P-C4' energy: -156.305 flat angles C4'-P-C4' energy: -169.644 flat angles P-C4'-P energy: -95.438 tors. eta vs tors. theta energy: -203.179 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2225.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.899833 (E_RNA) where: Base-Base interactions energy: -1521.990 where: short stacking energy: -618.993 Base-Backbone interact. energy: -1.977 local terms energy: -719.932889 where: bonds (distance) C4'-P energy: -148.180 bonds (distance) P-C4' energy: -136.678 flat angles C4'-P-C4' energy: -169.067 flat angles P-C4'-P energy: -93.425 tors. eta vs tors. theta energy: -172.583 Dist. restrs. and SS energy: 18.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2105.843292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.843292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.259762 (E_RNA) where: Base-Base interactions energy: -1430.271 where: short stacking energy: -601.143 Base-Backbone interact. energy: 2.461 local terms energy: -698.449712 where: bonds (distance) C4'-P energy: -118.492 bonds (distance) P-C4' energy: -153.481 flat angles C4'-P-C4' energy: -152.770 flat angles P-C4'-P energy: -120.352 tors. eta vs tors. theta energy: -153.355 Dist. restrs. and SS energy: 20.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2083.332836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.332836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.469942 (E_RNA) where: Base-Base interactions energy: -1420.790 where: short stacking energy: -564.747 Base-Backbone interact. energy: -0.727 local terms energy: -685.953014 where: bonds (distance) C4'-P energy: -137.308 bonds (distance) P-C4' energy: -122.191 flat angles C4'-P-C4' energy: -157.572 flat angles P-C4'-P energy: -107.405 tors. eta vs tors. theta energy: -161.477 Dist. restrs. and SS energy: 24.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -3312.226296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.226296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3316.001823 (E_RNA) where: Base-Base interactions energy: -2302.023 where: short stacking energy: -921.975 Base-Backbone interact. energy: -2.427 local terms energy: -1011.551669 where: bonds (distance) C4'-P energy: -194.846 bonds (distance) P-C4' energy: -167.649 flat angles C4'-P-C4' energy: -210.648 flat angles P-C4'-P energy: -145.077 tors. eta vs tors. theta energy: -293.332 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -3171.145761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.145761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.549889 (E_RNA) where: Base-Base interactions energy: -2216.919 where: short stacking energy: -927.373 Base-Backbone interact. energy: -5.751 local terms energy: -950.880432 where: bonds (distance) C4'-P energy: -161.051 bonds (distance) P-C4' energy: -177.101 flat angles C4'-P-C4' energy: -201.376 flat angles P-C4'-P energy: -125.961 tors. eta vs tors. theta energy: -285.391 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -3040.932925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.932925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.919221 (E_RNA) where: Base-Base interactions energy: -2096.420 where: short stacking energy: -880.835 Base-Backbone interact. energy: -3.807 local terms energy: -945.692930 where: bonds (distance) C4'-P energy: -162.131 bonds (distance) P-C4' energy: -155.722 flat angles C4'-P-C4' energy: -209.439 flat angles P-C4'-P energy: -125.976 tors. eta vs tors. theta energy: -292.424 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2868.402685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.402685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.227590 (E_RNA) where: Base-Base interactions energy: -1955.977 where: short stacking energy: -810.758 Base-Backbone interact. energy: 0.941 local terms energy: -919.192044 where: bonds (distance) C4'-P energy: -163.729 bonds (distance) P-C4' energy: -182.130 flat angles C4'-P-C4' energy: -195.124 flat angles P-C4'-P energy: -114.314 tors. eta vs tors. theta energy: -263.895 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2684.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.951622 (E_RNA) where: Base-Base interactions energy: -1820.529 where: short stacking energy: -740.879 Base-Backbone interact. energy: -3.890 local terms energy: -864.532005 where: bonds (distance) C4'-P energy: -160.834 bonds (distance) P-C4' energy: -151.571 flat angles C4'-P-C4' energy: -191.848 flat angles P-C4'-P energy: -117.727 tors. eta vs tors. theta energy: -242.551 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2632.952897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.952897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.660200 (E_RNA) where: Base-Base interactions energy: -1796.177 where: short stacking energy: -742.936 Base-Backbone interact. energy: 0.353 local terms energy: -845.835769 where: bonds (distance) C4'-P energy: -153.062 bonds (distance) P-C4' energy: -157.167 flat angles C4'-P-C4' energy: -187.366 flat angles P-C4'-P energy: -106.090 tors. eta vs tors. theta energy: -242.151 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2436.852160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.852160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.792500 (E_RNA) where: Base-Base interactions energy: -1682.709 where: short stacking energy: -664.499 Base-Backbone interact. energy: -1.869 local terms energy: -764.214709 where: bonds (distance) C4'-P energy: -124.970 bonds (distance) P-C4' energy: -173.764 flat angles C4'-P-C4' energy: -186.688 flat angles P-C4'-P energy: -81.435 tors. eta vs tors. theta energy: -197.358 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2245.240848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.240848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.395209 (E_RNA) where: Base-Base interactions energy: -1548.566 where: short stacking energy: -614.413 Base-Backbone interact. energy: -1.651 local terms energy: -708.178411 where: bonds (distance) C4'-P energy: -120.949 bonds (distance) P-C4' energy: -163.661 flat angles C4'-P-C4' energy: -168.820 flat angles P-C4'-P energy: -84.510 tors. eta vs tors. theta energy: -170.239 Dist. restrs. and SS energy: 13.154 (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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2163.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.691057 (E_RNA) where: Base-Base interactions energy: -1458.492 where: short stacking energy: -596.753 Base-Backbone interact. energy: -3.007 local terms energy: -710.192027 where: bonds (distance) C4'-P energy: -148.005 bonds (distance) P-C4' energy: -124.476 flat angles C4'-P-C4' energy: -154.013 flat angles P-C4'-P energy: -106.218 tors. eta vs tors. theta energy: -177.481 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1976.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.785121 (E_RNA) where: Base-Base interactions energy: -1363.188 where: short stacking energy: -539.706 Base-Backbone interact. energy: -0.544 local terms energy: -624.053640 where: bonds (distance) C4'-P energy: -110.718 bonds (distance) P-C4' energy: -146.638 flat angles C4'-P-C4' energy: -147.766 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -142.466 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3296.497524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.497524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.697882 (E_RNA) where: Base-Base interactions energy: -2276.472 where: short stacking energy: -939.629 Base-Backbone interact. energy: -3.366 local terms energy: -1019.860309 where: bonds (distance) C4'-P energy: -176.548 bonds (distance) P-C4' energy: -204.314 flat angles C4'-P-C4' energy: -206.403 flat angles P-C4'-P energy: -132.419 tors. eta vs tors. theta energy: -300.175 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -3156.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.476878 (E_RNA) where: Base-Base interactions energy: -2179.012 where: short stacking energy: -890.680 Base-Backbone interact. energy: -3.313 local terms energy: -978.150994 where: bonds (distance) C4'-P energy: -167.047 bonds (distance) P-C4' energy: -183.503 flat angles C4'-P-C4' energy: -204.104 flat angles P-C4'-P energy: -137.143 tors. eta vs tors. theta energy: -286.356 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -3051.658760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.658760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.177959 (E_RNA) where: Base-Base interactions energy: -2095.675 where: short stacking energy: -868.380 Base-Backbone interact. energy: -1.648 local terms energy: -959.854304 where: bonds (distance) C4'-P energy: -171.580 bonds (distance) P-C4' energy: -186.959 flat angles C4'-P-C4' energy: -188.777 flat angles P-C4'-P energy: -134.768 tors. eta vs tors. theta energy: -277.769 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2877.986227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.986227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.453015 (E_RNA) where: Base-Base interactions energy: -1991.811 where: short stacking energy: -834.321 Base-Backbone interact. energy: -1.337 local terms energy: -888.304195 where: bonds (distance) C4'-P energy: -155.083 bonds (distance) P-C4' energy: -160.804 flat angles C4'-P-C4' energy: -187.936 flat angles P-C4'-P energy: -123.118 tors. eta vs tors. theta energy: -261.363 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2650.464719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.464719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.311582 (E_RNA) where: Base-Base interactions energy: -1788.289 where: short stacking energy: -742.613 Base-Backbone interact. energy: -1.537 local terms energy: -864.486247 where: bonds (distance) C4'-P energy: -161.232 bonds (distance) P-C4' energy: -173.387 flat angles C4'-P-C4' energy: -180.226 flat angles P-C4'-P energy: -111.326 tors. eta vs tors. theta energy: -238.315 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2599.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.996370 (E_RNA) where: Base-Base interactions energy: -1787.744 where: short stacking energy: -699.183 Base-Backbone interact. energy: -1.947 local terms energy: -813.305132 where: bonds (distance) C4'-P energy: -147.277 bonds (distance) P-C4' energy: -156.753 flat angles C4'-P-C4' energy: -160.077 flat angles P-C4'-P energy: -125.329 tors. eta vs tors. theta energy: -223.869 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2438.218490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.218490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.238852 (E_RNA) where: Base-Base interactions energy: -1622.905 where: short stacking energy: -661.431 Base-Backbone interact. energy: -0.406 local terms energy: -827.927172 where: bonds (distance) C4'-P energy: -164.968 bonds (distance) P-C4' energy: -157.853 flat angles C4'-P-C4' energy: -187.742 flat angles P-C4'-P energy: -103.993 tors. eta vs tors. theta energy: -213.371 Dist. restrs. and SS energy: 13.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2363.796207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.796207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.856161 (E_RNA) where: Base-Base interactions energy: -1590.738 where: short stacking energy: -657.025 Base-Backbone interact. energy: 1.467 local terms energy: -789.584978 where: bonds (distance) C4'-P energy: -147.146 bonds (distance) P-C4' energy: -166.412 flat angles C4'-P-C4' energy: -169.437 flat angles P-C4'-P energy: -112.379 tors. eta vs tors. theta energy: -194.210 Dist. restrs. and SS energy: 15.060 (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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2157.164420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.164420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.920287 (E_RNA) where: Base-Base interactions energy: -1467.800 where: short stacking energy: -582.889 Base-Backbone interact. energy: -2.341 local terms energy: -699.778485 where: bonds (distance) C4'-P energy: -162.273 bonds (distance) P-C4' energy: -149.019 flat angles C4'-P-C4' energy: -133.758 flat angles P-C4'-P energy: -99.804 tors. eta vs tors. theta energy: -154.925 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: 216 Temperature: 1.350000 Total energy: -1985.597400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.597400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.643058 (E_RNA) where: Base-Base interactions energy: -1356.701 where: short stacking energy: -533.005 Base-Backbone interact. energy: -2.926 local terms energy: -643.017029 where: bonds (distance) C4'-P energy: -103.617 bonds (distance) P-C4' energy: -136.144 flat angles C4'-P-C4' energy: -163.025 flat angles P-C4'-P energy: -102.209 tors. eta vs tors. theta energy: -138.021 Dist. restrs. and SS energy: 17.046 (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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3280.199308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.199308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.990231 (E_RNA) where: Base-Base interactions energy: -2262.174 where: short stacking energy: -936.629 Base-Backbone interact. energy: -2.261 local terms energy: -1018.554791 where: bonds (distance) C4'-P energy: -178.231 bonds (distance) P-C4' energy: -183.218 flat angles C4'-P-C4' energy: -212.679 flat angles P-C4'-P energy: -146.375 tors. eta vs tors. theta energy: -298.052 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: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -3148.676030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.676030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.978349 (E_RNA) where: Base-Base interactions energy: -2198.092 where: short stacking energy: -903.992 Base-Backbone interact. energy: 0.343 local terms energy: -955.230219 where: bonds (distance) C4'-P energy: -154.171 bonds (distance) P-C4' energy: -184.779 flat angles C4'-P-C4' energy: -194.566 flat angles P-C4'-P energy: -133.584 tors. eta vs tors. theta energy: -288.131 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -3070.000438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.000438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.793145 (E_RNA) where: Base-Base interactions energy: -2119.740 where: short stacking energy: -869.266 Base-Backbone interact. energy: -4.928 local terms energy: -948.125946 where: bonds (distance) C4'-P energy: -167.305 bonds (distance) P-C4' energy: -188.083 flat angles C4'-P-C4' energy: -203.002 flat angles P-C4'-P energy: -120.282 tors. eta vs tors. theta energy: -269.454 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2868.598674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.598674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.796605 (E_RNA) where: Base-Base interactions energy: -1951.740 where: short stacking energy: -833.430 Base-Backbone interact. energy: -0.594 local terms energy: -920.463205 where: bonds (distance) C4'-P energy: -175.499 bonds (distance) P-C4' energy: -160.812 flat angles C4'-P-C4' energy: -204.360 flat angles P-C4'-P energy: -110.510 tors. eta vs tors. theta energy: -269.282 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2695.080462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.080462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.760221 (E_RNA) where: Base-Base interactions energy: -1814.253 where: short stacking energy: -768.408 Base-Backbone interact. energy: -0.733 local terms energy: -889.774164 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -174.696 flat angles C4'-P-C4' energy: -191.126 flat angles P-C4'-P energy: -124.515 tors. eta vs tors. theta energy: -260.647 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2640.089679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.089679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.389768 (E_RNA) where: Base-Base interactions energy: -1800.297 where: short stacking energy: -748.482 Base-Backbone interact. energy: -5.335 local terms energy: -838.757510 where: bonds (distance) C4'-P energy: -157.190 bonds (distance) P-C4' energy: -153.534 flat angles C4'-P-C4' energy: -180.076 flat angles P-C4'-P energy: -111.505 tors. eta vs tors. theta energy: -236.452 Dist. restrs. and SS energy: 4.300 (S_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: 217 Temperature: 1.200000 Total energy: -2398.735873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.735873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.982038 (E_RNA) where: Base-Base interactions energy: -1646.464 where: short stacking energy: -684.018 Base-Backbone interact. energy: 1.044 local terms energy: -772.561838 where: bonds (distance) C4'-P energy: -136.085 bonds (distance) P-C4' energy: -140.980 flat angles C4'-P-C4' energy: -176.161 flat angles P-C4'-P energy: -118.414 tors. eta vs tors. theta energy: -200.922 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2269.986115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.986115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.774006 (E_RNA) where: Base-Base interactions energy: -1545.709 where: short stacking energy: -609.112 Base-Backbone interact. energy: -0.166 local terms energy: -732.898733 where: bonds (distance) C4'-P energy: -154.929 bonds (distance) P-C4' energy: -138.527 flat angles C4'-P-C4' energy: -160.191 flat angles P-C4'-P energy: -101.644 tors. eta vs tors. theta energy: -177.609 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2117.225712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.225712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.766707 (E_RNA) where: Base-Base interactions energy: -1441.694 where: short stacking energy: -565.268 Base-Backbone interact. energy: -3.610 local terms energy: -692.461745 where: bonds (distance) C4'-P energy: -130.377 bonds (distance) P-C4' energy: -136.584 flat angles C4'-P-C4' energy: -152.522 flat angles P-C4'-P energy: -104.906 tors. eta vs tors. theta energy: -168.072 Dist. restrs. and SS energy: 20.541 (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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1963.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.697243 (E_RNA) where: Base-Base interactions energy: -1351.073 where: short stacking energy: -544.083 Base-Backbone interact. energy: 2.654 local terms energy: -638.278322 where: bonds (distance) C4'-P energy: -138.587 bonds (distance) P-C4' energy: -124.253 flat angles C4'-P-C4' energy: -164.584 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -154.009 Dist. restrs. and SS energy: 23.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3316.475187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.475187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3318.676977 (E_RNA) where: Base-Base interactions energy: -2304.485 where: short stacking energy: -917.457 Base-Backbone interact. energy: -2.589 local terms energy: -1011.602398 where: bonds (distance) C4'-P energy: -179.776 bonds (distance) P-C4' energy: -181.989 flat angles C4'-P-C4' energy: -209.603 flat angles P-C4'-P energy: -141.545 tors. eta vs tors. theta energy: -298.689 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -3138.746927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.746927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.012369 (E_RNA) where: Base-Base interactions energy: -2156.103 where: short stacking energy: -898.751 Base-Backbone interact. energy: -1.403 local terms energy: -985.506295 where: bonds (distance) C4'-P energy: -189.240 bonds (distance) P-C4' energy: -167.787 flat angles C4'-P-C4' energy: -202.858 flat angles P-C4'-P energy: -135.923 tors. eta vs tors. theta energy: -289.698 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -3044.268934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.268934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.206217 (E_RNA) where: Base-Base interactions energy: -2085.257 where: short stacking energy: -867.308 Base-Backbone interact. energy: 0.034 local terms energy: -962.983971 where: bonds (distance) C4'-P energy: -180.066 bonds (distance) P-C4' energy: -164.298 flat angles C4'-P-C4' energy: -205.421 flat angles P-C4'-P energy: -139.622 tors. eta vs tors. theta energy: -273.577 Dist. restrs. and SS energy: 3.937 (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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2877.208166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.208166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.532302 (E_RNA) where: Base-Base interactions energy: -1956.129 where: short stacking energy: -834.915 Base-Backbone interact. energy: 1.222 local terms energy: -926.624919 where: bonds (distance) C4'-P energy: -154.812 bonds (distance) P-C4' energy: -168.347 flat angles C4'-P-C4' energy: -203.008 flat angles P-C4'-P energy: -118.097 tors. eta vs tors. theta energy: -282.361 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2737.476123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.476123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.687134 (E_RNA) where: Base-Base interactions energy: -1898.361 where: short stacking energy: -776.620 Base-Backbone interact. energy: -2.605 local terms energy: -842.721206 where: bonds (distance) C4'-P energy: -155.809 bonds (distance) P-C4' energy: -158.730 flat angles C4'-P-C4' energy: -170.089 flat angles P-C4'-P energy: -116.509 tors. eta vs tors. theta energy: -241.585 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2631.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.010067 (E_RNA) where: Base-Base interactions energy: -1807.888 where: short stacking energy: -732.814 Base-Backbone interact. energy: -2.543 local terms energy: -824.579122 where: bonds (distance) C4'-P energy: -153.776 bonds (distance) P-C4' energy: -144.205 flat angles C4'-P-C4' energy: -186.449 flat angles P-C4'-P energy: -110.947 tors. eta vs tors. theta energy: -229.202 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2427.676191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.676191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.373917 (E_RNA) where: Base-Base interactions energy: -1663.051 where: short stacking energy: -681.515 Base-Backbone interact. energy: -1.340 local terms energy: -771.983247 where: bonds (distance) C4'-P energy: -153.835 bonds (distance) P-C4' energy: -161.384 flat angles C4'-P-C4' energy: -156.587 flat angles P-C4'-P energy: -81.605 tors. eta vs tors. theta energy: -218.572 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2250.436745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.436745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.642055 (E_RNA) where: Base-Base interactions energy: -1535.377 where: short stacking energy: -638.684 Base-Backbone interact. energy: -0.849 local terms energy: -728.416641 where: bonds (distance) C4'-P energy: -127.357 bonds (distance) P-C4' energy: -164.022 flat angles C4'-P-C4' energy: -162.910 flat angles P-C4'-P energy: -112.388 tors. eta vs tors. theta energy: -161.740 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2171.423137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.423137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.529633 (E_RNA) where: Base-Base interactions energy: -1465.209 where: short stacking energy: -584.171 Base-Backbone interact. energy: -5.651 local terms energy: -720.669873 where: bonds (distance) C4'-P energy: -150.439 bonds (distance) P-C4' energy: -155.133 flat angles C4'-P-C4' energy: -155.014 flat angles P-C4'-P energy: -87.729 tors. eta vs tors. theta energy: -172.354 Dist. restrs. and SS energy: 20.106 (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: 218 Temperature: 1.350000 Total energy: -2001.527849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.527849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.997615 (E_RNA) where: Base-Base interactions energy: -1369.731 where: short stacking energy: -533.308 Base-Backbone interact. energy: 10.105 local terms energy: -663.372019 where: bonds (distance) C4'-P energy: -119.831 bonds (distance) P-C4' energy: -160.906 flat angles C4'-P-C4' energy: -148.067 flat angles P-C4'-P energy: -88.007 tors. eta vs tors. theta energy: -146.561 Dist. restrs. and SS energy: 21.470 (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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3298.309488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.309488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3302.682711 (E_RNA) where: Base-Base interactions energy: -2291.931 where: short stacking energy: -926.855 Base-Backbone interact. energy: -0.690 local terms energy: -1010.061079 where: bonds (distance) C4'-P energy: -175.218 bonds (distance) P-C4' energy: -192.457 flat angles C4'-P-C4' energy: -205.933 flat angles P-C4'-P energy: -135.983 tors. eta vs tors. theta energy: -300.470 Dist. restrs. and SS energy: 4.373 (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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -3158.747599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.747599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.832606 (E_RNA) where: Base-Base interactions energy: -2156.665 where: short stacking energy: -903.574 Base-Backbone interact. energy: -3.514 local terms energy: -1000.653806 where: bonds (distance) C4'-P energy: -182.924 bonds (distance) P-C4' energy: -176.759 flat angles C4'-P-C4' energy: -211.341 flat angles P-C4'-P energy: -141.368 tors. eta vs tors. theta energy: -288.262 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2984.073904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.073904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.992701 (E_RNA) where: Base-Base interactions energy: -2029.176 where: short stacking energy: -849.976 Base-Backbone interact. energy: -0.914 local terms energy: -958.902649 where: bonds (distance) C4'-P energy: -155.354 bonds (distance) P-C4' energy: -170.030 flat angles C4'-P-C4' energy: -204.690 flat angles P-C4'-P energy: -140.618 tors. eta vs tors. theta energy: -288.211 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2896.160212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.160212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.943978 (E_RNA) where: Base-Base interactions energy: -2001.523 where: short stacking energy: -850.741 Base-Backbone interact. energy: -2.063 local terms energy: -895.358695 where: bonds (distance) C4'-P energy: -163.857 bonds (distance) P-C4' energy: -179.901 flat angles C4'-P-C4' energy: -172.018 flat angles P-C4'-P energy: -114.610 tors. eta vs tors. theta energy: -264.972 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2740.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.220002 (E_RNA) where: Base-Base interactions energy: -1910.863 where: short stacking energy: -768.073 Base-Backbone interact. energy: -0.348 local terms energy: -837.009369 where: bonds (distance) C4'-P energy: -141.261 bonds (distance) P-C4' energy: -164.259 flat angles C4'-P-C4' energy: -182.135 flat angles P-C4'-P energy: -112.270 tors. eta vs tors. theta energy: -237.083 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2595.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.016209 (E_RNA) where: Base-Base interactions energy: -1769.454 where: short stacking energy: -745.802 Base-Backbone interact. energy: -1.712 local terms energy: -831.850507 where: bonds (distance) C4'-P energy: -148.448 bonds (distance) P-C4' energy: -158.258 flat angles C4'-P-C4' energy: -170.731 flat angles P-C4'-P energy: -114.066 tors. eta vs tors. theta energy: -240.348 Dist. restrs. and SS energy: 7.595 (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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2458.939293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.939293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.007580 (E_RNA) where: Base-Base interactions energy: -1674.313 where: short stacking energy: -639.320 Base-Backbone interact. energy: -3.779 local terms energy: -795.915597 where: bonds (distance) C4'-P energy: -160.500 bonds (distance) P-C4' energy: -175.842 flat angles C4'-P-C4' energy: -165.454 flat angles P-C4'-P energy: -99.883 tors. eta vs tors. theta energy: -194.238 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2212.221421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.221421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.816730 (E_RNA) where: Base-Base interactions energy: -1521.172 where: short stacking energy: -636.576 Base-Backbone interact. energy: -1.107 local terms energy: -700.538243 where: bonds (distance) C4'-P energy: -129.703 bonds (distance) P-C4' energy: -132.896 flat angles C4'-P-C4' energy: -146.326 flat angles P-C4'-P energy: -95.201 tors. eta vs tors. theta energy: -196.412 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2167.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.191428 (E_RNA) where: Base-Base interactions energy: -1483.067 where: short stacking energy: -598.443 Base-Backbone interact. energy: -3.393 local terms energy: -690.730671 where: bonds (distance) C4'-P energy: -142.995 bonds (distance) P-C4' energy: -120.816 flat angles C4'-P-C4' energy: -159.434 flat angles P-C4'-P energy: -101.352 tors. eta vs tors. theta energy: -166.134 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -2005.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.954719 (E_RNA) where: Base-Base interactions energy: -1384.133 where: short stacking energy: -543.667 Base-Backbone interact. energy: 3.311 local terms energy: -638.132161 where: bonds (distance) C4'-P energy: -110.165 bonds (distance) P-C4' energy: -165.791 flat angles C4'-P-C4' energy: -122.049 flat angles P-C4'-P energy: -89.328 tors. eta vs tors. theta energy: -150.799 Dist. restrs. and SS energy: 13.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3279.600625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.600625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3284.467344 (E_RNA) where: Base-Base interactions energy: -2282.992 where: short stacking energy: -917.346 Base-Backbone interact. energy: -3.021 local terms energy: -998.454525 where: bonds (distance) C4'-P energy: -181.403 bonds (distance) P-C4' energy: -199.759 flat angles C4'-P-C4' energy: -202.131 flat angles P-C4'-P energy: -123.569 tors. eta vs tors. theta energy: -291.592 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -3152.596190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.596190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.254635 (E_RNA) where: Base-Base interactions energy: -2190.273 where: short stacking energy: -915.219 Base-Backbone interact. energy: -1.691 local terms energy: -963.290619 where: bonds (distance) C4'-P energy: -153.799 bonds (distance) P-C4' energy: -174.187 flat angles C4'-P-C4' energy: -210.376 flat angles P-C4'-P energy: -128.845 tors. eta vs tors. theta energy: -296.084 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2920.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.422034 (E_RNA) where: Base-Base interactions energy: -1997.063 where: short stacking energy: -839.509 Base-Backbone interact. energy: -1.935 local terms energy: -924.423958 where: bonds (distance) C4'-P energy: -151.701 bonds (distance) P-C4' energy: -181.369 flat angles C4'-P-C4' energy: -186.494 flat angles P-C4'-P energy: -125.589 tors. eta vs tors. theta energy: -279.271 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2969.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.915545 (E_RNA) where: Base-Base interactions energy: -2013.572 where: short stacking energy: -842.014 Base-Backbone interact. energy: -2.400 local terms energy: -957.944084 where: bonds (distance) C4'-P energy: -174.999 bonds (distance) P-C4' energy: -170.033 flat angles C4'-P-C4' energy: -202.645 flat angles P-C4'-P energy: -124.476 tors. eta vs tors. theta energy: -285.791 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2753.225708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.225708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.772681 (E_RNA) where: Base-Base interactions energy: -1882.986 where: short stacking energy: -763.063 Base-Backbone interact. energy: 3.474 local terms energy: -877.261554 where: bonds (distance) C4'-P energy: -173.855 bonds (distance) P-C4' energy: -159.683 flat angles C4'-P-C4' energy: -190.015 flat angles P-C4'-P energy: -116.279 tors. eta vs tors. theta energy: -237.430 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: 220 Temperature: 1.150000 Total energy: -2598.921346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.921346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.696873 (E_RNA) where: Base-Base interactions energy: -1794.323 where: short stacking energy: -733.341 Base-Backbone interact. energy: 0.202 local terms energy: -811.575545 where: bonds (distance) C4'-P energy: -162.245 bonds (distance) P-C4' energy: -138.845 flat angles C4'-P-C4' energy: -183.956 flat angles P-C4'-P energy: -97.597 tors. eta vs tors. theta energy: -228.933 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2446.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.580168 (E_RNA) where: Base-Base interactions energy: -1709.314 where: short stacking energy: -670.131 Base-Backbone interact. energy: -3.781 local terms energy: -746.485019 where: bonds (distance) C4'-P energy: -154.130 bonds (distance) P-C4' energy: -155.541 flat angles C4'-P-C4' energy: -144.123 flat angles P-C4'-P energy: -88.127 tors. eta vs tors. theta energy: -204.563 Dist. restrs. and SS energy: 12.769 (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: 220 Temperature: 1.250000 Total energy: -2293.411262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.411262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.245124 (E_RNA) where: Base-Base interactions energy: -1540.413 where: short stacking energy: -614.914 Base-Backbone interact. energy: -1.096 local terms energy: -767.735899 where: bonds (distance) C4'-P energy: -145.533 bonds (distance) P-C4' energy: -159.206 flat angles C4'-P-C4' energy: -176.867 flat angles P-C4'-P energy: -95.487 tors. eta vs tors. theta energy: -190.642 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2099.073106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.073106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.687471 (E_RNA) where: Base-Base interactions energy: -1462.535 where: short stacking energy: -546.035 Base-Backbone interact. energy: 1.439 local terms energy: -655.591299 where: bonds (distance) C4'-P energy: -129.732 bonds (distance) P-C4' energy: -129.720 flat angles C4'-P-C4' energy: -151.434 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -140.027 Dist. restrs. and SS energy: 17.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1970.158446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.158446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.943507 (E_RNA) where: Base-Base interactions energy: -1321.633 where: short stacking energy: -501.801 Base-Backbone interact. energy: 1.824 local terms energy: -679.134715 where: bonds (distance) C4'-P energy: -139.056 bonds (distance) P-C4' energy: -154.361 flat angles C4'-P-C4' energy: -144.002 flat angles P-C4'-P energy: -91.435 tors. eta vs tors. theta energy: -150.281 Dist. restrs. and SS energy: 28.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3290.917626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.917626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.064003 (E_RNA) where: Base-Base interactions energy: -2277.615 where: short stacking energy: -904.671 Base-Backbone interact. energy: 0.051 local terms energy: -1018.500375 where: bonds (distance) C4'-P energy: -184.373 bonds (distance) P-C4' energy: -189.756 flat angles C4'-P-C4' energy: -209.336 flat angles P-C4'-P energy: -143.195 tors. eta vs tors. theta energy: -291.840 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -3132.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.683097 (E_RNA) where: Base-Base interactions energy: -2157.898 where: short stacking energy: -843.829 Base-Backbone interact. energy: -0.765 local terms energy: -980.020526 where: bonds (distance) C4'-P energy: -149.944 bonds (distance) P-C4' energy: -201.616 flat angles C4'-P-C4' energy: -203.587 flat angles P-C4'-P energy: -138.305 tors. eta vs tors. theta energy: -286.568 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2938.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.971109 (E_RNA) where: Base-Base interactions energy: -2007.654 where: short stacking energy: -845.114 Base-Backbone interact. energy: -1.396 local terms energy: -932.920641 where: bonds (distance) C4'-P energy: -169.196 bonds (distance) P-C4' energy: -173.455 flat angles C4'-P-C4' energy: -189.490 flat angles P-C4'-P energy: -127.865 tors. eta vs tors. theta energy: -272.915 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2937.168778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.463336 (E_RNA) where: Base-Base interactions energy: -2014.165 where: short stacking energy: -827.660 Base-Backbone interact. energy: -1.888 local terms energy: -924.410373 where: bonds (distance) C4'-P energy: -165.148 bonds (distance) P-C4' energy: -177.367 flat angles C4'-P-C4' energy: -204.192 flat angles P-C4'-P energy: -114.562 tors. eta vs tors. theta energy: -263.142 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2740.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.670263 (E_RNA) where: Base-Base interactions energy: -1885.682 where: short stacking energy: -765.872 Base-Backbone interact. energy: -3.263 local terms energy: -855.725234 where: bonds (distance) C4'-P energy: -156.623 bonds (distance) P-C4' energy: -152.273 flat angles C4'-P-C4' energy: -186.332 flat angles P-C4'-P energy: -120.333 tors. eta vs tors. theta energy: -240.164 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2675.328402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.328402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.819972 (E_RNA) where: Base-Base interactions energy: -1834.480 where: short stacking energy: -751.531 Base-Backbone interact. energy: -0.940 local terms energy: -843.399896 where: bonds (distance) C4'-P energy: -145.730 bonds (distance) P-C4' energy: -157.194 flat angles C4'-P-C4' energy: -168.930 flat angles P-C4'-P energy: -125.172 tors. eta vs tors. theta energy: -246.375 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2382.337103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.337103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.391112 (E_RNA) where: Base-Base interactions energy: -1655.638 where: short stacking energy: -666.662 Base-Backbone interact. energy: -0.792 local terms energy: -745.960652 where: bonds (distance) C4'-P energy: -138.840 bonds (distance) P-C4' energy: -144.581 flat angles C4'-P-C4' energy: -163.571 flat angles P-C4'-P energy: -113.586 tors. eta vs tors. theta energy: -185.382 Dist. restrs. and SS energy: 20.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2274.690935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.690935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.218408 (E_RNA) where: Base-Base interactions energy: -1576.679 where: short stacking energy: -645.854 Base-Backbone interact. energy: -2.855 local terms energy: -705.684079 where: bonds (distance) C4'-P energy: -126.636 bonds (distance) P-C4' energy: -139.862 flat angles C4'-P-C4' energy: -180.379 flat angles P-C4'-P energy: -79.547 tors. eta vs tors. theta energy: -179.259 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2062.140055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.140055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.047700 (E_RNA) where: Base-Base interactions energy: -1404.795 where: short stacking energy: -561.541 Base-Backbone interact. energy: 0.201 local terms energy: -671.453184 where: bonds (distance) C4'-P energy: -129.790 bonds (distance) P-C4' energy: -153.142 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -163.356 Dist. restrs. and SS energy: 13.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1972.718637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.718637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.506738 (E_RNA) where: Base-Base interactions energy: -1336.643 where: short stacking energy: -511.810 Base-Backbone interact. energy: -1.926 local terms energy: -653.937605 where: bonds (distance) C4'-P energy: -123.242 bonds (distance) P-C4' energy: -141.208 flat angles C4'-P-C4' energy: -160.471 flat angles P-C4'-P energy: -82.080 tors. eta vs tors. theta energy: -146.937 Dist. restrs. and SS energy: 19.788 (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: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -3287.818336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.818336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.225251 (E_RNA) where: Base-Base interactions energy: -2302.176 where: short stacking energy: -950.707 Base-Backbone interact. energy: -2.622 local terms energy: -986.427798 where: bonds (distance) C4'-P energy: -166.455 bonds (distance) P-C4' energy: -168.899 flat angles C4'-P-C4' energy: -202.810 flat angles P-C4'-P energy: -158.257 tors. eta vs tors. theta energy: -290.007 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: 222 Temperature: 0.950000 Total energy: -3132.425420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.425420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.541639 (E_RNA) where: Base-Base interactions energy: -2167.352 where: short stacking energy: -917.548 Base-Backbone interact. energy: -3.131 local terms energy: -964.058849 where: bonds (distance) C4'-P energy: -172.119 bonds (distance) P-C4' energy: -172.551 flat angles C4'-P-C4' energy: -202.195 flat angles P-C4'-P energy: -126.801 tors. eta vs tors. theta energy: -290.392 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -3003.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.086934 (E_RNA) where: Base-Base interactions energy: -2063.514 where: short stacking energy: -847.614 Base-Backbone interact. energy: 0.377 local terms energy: -942.949431 where: bonds (distance) C4'-P energy: -180.878 bonds (distance) P-C4' energy: -168.725 flat angles C4'-P-C4' energy: -203.306 flat angles P-C4'-P energy: -126.869 tors. eta vs tors. theta energy: -263.171 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2911.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.740155 (E_RNA) where: Base-Base interactions energy: -1997.277 where: short stacking energy: -809.349 Base-Backbone interact. energy: -0.893 local terms energy: -916.570294 where: bonds (distance) C4'-P energy: -168.379 bonds (distance) P-C4' energy: -165.388 flat angles C4'-P-C4' energy: -192.460 flat angles P-C4'-P energy: -128.123 tors. eta vs tors. theta energy: -262.220 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2712.802719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.802719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.511327 (E_RNA) where: Base-Base interactions energy: -1869.668 where: short stacking energy: -747.507 Base-Backbone interact. energy: 4.767 local terms energy: -851.610259 where: bonds (distance) C4'-P energy: -157.960 bonds (distance) P-C4' energy: -152.143 flat angles C4'-P-C4' energy: -191.488 flat angles P-C4'-P energy: -114.554 tors. eta vs tors. theta energy: -235.464 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2610.448062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.662583 (E_RNA) where: Base-Base interactions energy: -1735.796 where: short stacking energy: -749.114 Base-Backbone interact. energy: 3.107 local terms energy: -882.973362 where: bonds (distance) C4'-P energy: -160.286 bonds (distance) P-C4' energy: -177.560 flat angles C4'-P-C4' energy: -188.876 flat angles P-C4'-P energy: -108.104 tors. eta vs tors. theta energy: -248.147 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2450.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.384622 (E_RNA) where: Base-Base interactions energy: -1715.399 where: short stacking energy: -689.228 Base-Backbone interact. energy: -0.438 local terms energy: -747.547833 where: bonds (distance) C4'-P energy: -144.400 bonds (distance) P-C4' energy: -145.268 flat angles C4'-P-C4' energy: -158.076 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -195.448 Dist. restrs. and SS energy: 13.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2298.485523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.485523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.527392 (E_RNA) where: Base-Base interactions energy: -1573.757 where: short stacking energy: -630.158 Base-Backbone interact. energy: -3.058 local terms energy: -729.712206 where: bonds (distance) C4'-P energy: -157.961 bonds (distance) P-C4' energy: -135.895 flat angles C4'-P-C4' energy: -176.135 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -181.206 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2079.981864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.432569 (E_RNA) where: Base-Base interactions energy: -1404.253 where: short stacking energy: -550.002 Base-Backbone interact. energy: 2.380 local terms energy: -702.560329 where: bonds (distance) C4'-P energy: -148.017 bonds (distance) P-C4' energy: -150.250 flat angles C4'-P-C4' energy: -159.631 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -155.757 Dist. restrs. and SS energy: 24.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1955.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.562230 (E_RNA) where: Base-Base interactions energy: -1324.971 where: short stacking energy: -514.665 Base-Backbone interact. energy: 5.498 local terms energy: -668.089207 where: bonds (distance) C4'-P energy: -143.113 bonds (distance) P-C4' energy: -148.616 flat angles C4'-P-C4' energy: -157.061 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -146.011 Dist. restrs. and SS energy: 31.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3284.667135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.667135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.509014 (E_RNA) where: Base-Base interactions energy: -2277.039 where: short stacking energy: -916.442 Base-Backbone interact. energy: -4.401 local terms energy: -1008.069236 where: bonds (distance) C4'-P energy: -185.219 bonds (distance) P-C4' energy: -182.927 flat angles C4'-P-C4' energy: -200.327 flat angles P-C4'-P energy: -143.256 tors. eta vs tors. theta energy: -296.340 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -3122.458177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.458177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.405517 (E_RNA) where: Base-Base interactions energy: -2155.058 where: short stacking energy: -894.096 Base-Backbone interact. energy: 0.840 local terms energy: -971.187493 where: bonds (distance) C4'-P energy: -174.866 bonds (distance) P-C4' energy: -163.618 flat angles C4'-P-C4' energy: -212.620 flat angles P-C4'-P energy: -132.641 tors. eta vs tors. theta energy: -287.442 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2973.560371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.588907 (E_RNA) where: Base-Base interactions energy: -2044.443 where: short stacking energy: -844.112 Base-Backbone interact. energy: -1.574 local terms energy: -930.571548 where: bonds (distance) C4'-P energy: -160.021 bonds (distance) P-C4' energy: -176.212 flat angles C4'-P-C4' energy: -195.489 flat angles P-C4'-P energy: -132.389 tors. eta vs tors. theta energy: -266.460 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2889.257721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.257721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.836042 (E_RNA) where: Base-Base interactions energy: -1988.893 where: short stacking energy: -851.902 Base-Backbone interact. energy: -2.664 local terms energy: -900.279577 where: bonds (distance) C4'-P energy: -139.423 bonds (distance) P-C4' energy: -146.745 flat angles C4'-P-C4' energy: -204.572 flat angles P-C4'-P energy: -129.156 tors. eta vs tors. theta energy: -280.384 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2704.021909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.021909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.364862 (E_RNA) where: Base-Base interactions energy: -1843.493 where: short stacking energy: -775.465 Base-Backbone interact. energy: -0.603 local terms energy: -867.269008 where: bonds (distance) C4'-P energy: -146.695 bonds (distance) P-C4' energy: -181.106 flat angles C4'-P-C4' energy: -193.200 flat angles P-C4'-P energy: -105.906 tors. eta vs tors. theta energy: -240.362 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2641.872098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.872098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.932391 (E_RNA) where: Base-Base interactions energy: -1775.283 where: short stacking energy: -729.778 Base-Backbone interact. energy: -3.860 local terms energy: -867.788917 where: bonds (distance) C4'-P energy: -136.425 bonds (distance) P-C4' energy: -181.271 flat angles C4'-P-C4' energy: -188.920 flat angles P-C4'-P energy: -116.212 tors. eta vs tors. theta energy: -244.961 Dist. restrs. and SS energy: 5.060 (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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2471.837889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.837889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.731416 (E_RNA) where: Base-Base interactions energy: -1716.058 where: short stacking energy: -702.265 Base-Backbone interact. energy: 6.559 local terms energy: -778.232232 where: bonds (distance) C4'-P energy: -127.630 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -193.692 flat angles P-C4'-P energy: -100.904 tors. eta vs tors. theta energy: -217.263 Dist. restrs. and SS energy: 15.894 (S_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: 223 Temperature: 1.250000 Total energy: -2227.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.514459 (E_RNA) where: Base-Base interactions energy: -1516.748 where: short stacking energy: -648.305 Base-Backbone interact. energy: 1.271 local terms energy: -728.036990 where: bonds (distance) C4'-P energy: -139.515 bonds (distance) P-C4' energy: -162.531 flat angles C4'-P-C4' energy: -148.817 flat angles P-C4'-P energy: -95.084 tors. eta vs tors. theta energy: -182.089 Dist. restrs. and SS energy: 15.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2031.738878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.738878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.673930 (E_RNA) where: Base-Base interactions energy: -1384.505 where: short stacking energy: -569.489 Base-Backbone interact. energy: -3.477 local terms energy: -665.692160 where: bonds (distance) C4'-P energy: -133.545 bonds (distance) P-C4' energy: -131.506 flat angles C4'-P-C4' energy: -167.544 flat angles P-C4'-P energy: -86.626 tors. eta vs tors. theta energy: -146.470 Dist. restrs. and SS energy: 21.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1844.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.182374 (E_RNA) where: Base-Base interactions energy: -1255.175 where: short stacking energy: -474.515 Base-Backbone interact. energy: -4.833 local terms energy: -607.174563 where: bonds (distance) C4'-P energy: -132.430 bonds (distance) P-C4' energy: -122.942 flat angles C4'-P-C4' energy: -140.767 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -104.208 Dist. restrs. and SS energy: 22.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -3274.982502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.982502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.961748 (E_RNA) where: Base-Base interactions energy: -2284.971 where: short stacking energy: -930.850 Base-Backbone interact. energy: 0.547 local terms energy: -993.537729 where: bonds (distance) C4'-P energy: -163.138 bonds (distance) P-C4' energy: -181.898 flat angles C4'-P-C4' energy: -217.832 flat angles P-C4'-P energy: -141.873 tors. eta vs tors. theta energy: -288.796 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -3116.634551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.634551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.014953 (E_RNA) where: Base-Base interactions energy: -2114.208 where: short stacking energy: -850.003 Base-Backbone interact. energy: -1.899 local terms energy: -1002.907672 where: bonds (distance) C4'-P energy: -185.700 bonds (distance) P-C4' energy: -186.949 flat angles C4'-P-C4' energy: -208.519 flat angles P-C4'-P energy: -154.507 tors. eta vs tors. theta energy: -267.233 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2991.834615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.834615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.514556 (E_RNA) where: Base-Base interactions energy: -2061.293 where: short stacking energy: -836.766 Base-Backbone interact. energy: -0.865 local terms energy: -933.356514 where: bonds (distance) C4'-P energy: -161.890 bonds (distance) P-C4' energy: -170.643 flat angles C4'-P-C4' energy: -193.347 flat angles P-C4'-P energy: -133.789 tors. eta vs tors. theta energy: -273.688 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2843.398704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.398704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.688421 (E_RNA) where: Base-Base interactions energy: -1963.415 where: short stacking energy: -801.820 Base-Backbone interact. energy: -0.807 local terms energy: -884.466127 where: bonds (distance) C4'-P energy: -158.815 bonds (distance) P-C4' energy: -151.564 flat angles C4'-P-C4' energy: -196.654 flat angles P-C4'-P energy: -112.502 tors. eta vs tors. theta energy: -264.930 Dist. restrs. and SS energy: 5.290 (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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2737.731488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.731488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.346347 (E_RNA) where: Base-Base interactions energy: -1905.784 where: short stacking energy: -784.923 Base-Backbone interact. energy: -1.657 local terms energy: -835.905462 where: bonds (distance) C4'-P energy: -165.533 bonds (distance) P-C4' energy: -148.577 flat angles C4'-P-C4' energy: -187.516 flat angles P-C4'-P energy: -93.429 tors. eta vs tors. theta energy: -240.851 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2627.834925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.834925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.133648 (E_RNA) where: Base-Base interactions energy: -1782.039 where: short stacking energy: -737.977 Base-Backbone interact. energy: -1.671 local terms energy: -848.424275 where: bonds (distance) C4'-P energy: -145.361 bonds (distance) P-C4' energy: -167.277 flat angles C4'-P-C4' energy: -185.523 flat angles P-C4'-P energy: -102.376 tors. eta vs tors. theta energy: -247.888 Dist. restrs. and SS energy: 4.299 (S_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: 224 Temperature: 1.200000 Total energy: -2449.657350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.657350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.680159 (E_RNA) where: Base-Base interactions energy: -1691.707 where: short stacking energy: -657.390 Base-Backbone interact. energy: -1.634 local terms energy: -769.339680 where: bonds (distance) C4'-P energy: -148.257 bonds (distance) P-C4' energy: -161.731 flat angles C4'-P-C4' energy: -166.619 flat angles P-C4'-P energy: -96.973 tors. eta vs tors. theta energy: -195.761 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2227.012522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.012522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.007397 (E_RNA) where: Base-Base interactions energy: -1507.285 where: short stacking energy: -612.115 Base-Backbone interact. energy: 1.308 local terms energy: -731.030794 where: bonds (distance) C4'-P energy: -134.213 bonds (distance) P-C4' energy: -149.561 flat angles C4'-P-C4' energy: -163.631 flat angles P-C4'-P energy: -112.687 tors. eta vs tors. theta energy: -170.939 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2025.608033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.608033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.948513 (E_RNA) where: Base-Base interactions energy: -1385.553 where: short stacking energy: -553.124 Base-Backbone interact. energy: -1.581 local terms energy: -656.814669 where: bonds (distance) C4'-P energy: -151.689 bonds (distance) P-C4' energy: -138.603 flat angles C4'-P-C4' energy: -157.733 flat angles P-C4'-P energy: -68.033 tors. eta vs tors. theta energy: -140.757 Dist. restrs. and SS energy: 18.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1949.325777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.325777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.968919 (E_RNA) where: Base-Base interactions energy: -1319.745 where: short stacking energy: -524.529 Base-Backbone interact. energy: -0.584 local terms energy: -649.640454 where: bonds (distance) C4'-P energy: -143.536 bonds (distance) P-C4' energy: -136.258 flat angles C4'-P-C4' energy: -136.850 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -139.835 Dist. restrs. and SS energy: 20.643 (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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -3275.246842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.246842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.980303 (E_RNA) where: Base-Base interactions energy: -2269.706 where: short stacking energy: -914.941 Base-Backbone interact. energy: -3.056 local terms energy: -1006.218422 where: bonds (distance) C4'-P energy: -193.822 bonds (distance) P-C4' energy: -178.832 flat angles C4'-P-C4' energy: -206.306 flat angles P-C4'-P energy: -141.335 tors. eta vs tors. theta energy: -285.924 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -3125.996236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.996236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.420319 (E_RNA) where: Base-Base interactions energy: -2117.485 where: short stacking energy: -882.107 Base-Backbone interact. energy: -2.265 local terms energy: -1009.670073 where: bonds (distance) C4'-P energy: -181.810 bonds (distance) P-C4' energy: -194.698 flat angles C4'-P-C4' energy: -208.552 flat angles P-C4'-P energy: -139.381 tors. eta vs tors. theta energy: -285.229 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2988.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.663597 (E_RNA) where: Base-Base interactions energy: -2045.707 where: short stacking energy: -881.348 Base-Backbone interact. energy: -2.767 local terms energy: -946.190092 where: bonds (distance) C4'-P energy: -191.208 bonds (distance) P-C4' energy: -156.155 flat angles C4'-P-C4' energy: -215.366 flat angles P-C4'-P energy: -114.220 tors. eta vs tors. theta energy: -269.242 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2844.637054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.637054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.423875 (E_RNA) where: Base-Base interactions energy: -1940.357 where: short stacking energy: -804.423 Base-Backbone interact. energy: -4.086 local terms energy: -904.981246 where: bonds (distance) C4'-P energy: -176.397 bonds (distance) P-C4' energy: -175.342 flat angles C4'-P-C4' energy: -195.535 flat angles P-C4'-P energy: -106.089 tors. eta vs tors. theta energy: -251.617 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2736.054952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.054952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.131753 (E_RNA) where: Base-Base interactions energy: -1910.659 where: short stacking energy: -757.713 Base-Backbone interact. energy: 0.740 local terms energy: -832.212632 where: bonds (distance) C4'-P energy: -145.870 bonds (distance) P-C4' energy: -151.748 flat angles C4'-P-C4' energy: -179.437 flat angles P-C4'-P energy: -124.890 tors. eta vs tors. theta energy: -230.268 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2600.545549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.545549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.830400 (E_RNA) where: Base-Base interactions energy: -1762.276 where: short stacking energy: -757.707 Base-Backbone interact. energy: -0.735 local terms energy: -840.819487 where: bonds (distance) C4'-P energy: -163.605 bonds (distance) P-C4' energy: -150.851 flat angles C4'-P-C4' energy: -179.140 flat angles P-C4'-P energy: -112.651 tors. eta vs tors. theta energy: -234.573 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2411.766827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.766827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.177934 (E_RNA) where: Base-Base interactions energy: -1652.300 where: short stacking energy: -673.350 Base-Backbone interact. energy: 8.759 local terms energy: -777.637373 where: bonds (distance) C4'-P energy: -149.010 bonds (distance) P-C4' energy: -170.820 flat angles C4'-P-C4' energy: -166.685 flat angles P-C4'-P energy: -107.059 tors. eta vs tors. theta energy: -184.064 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2247.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.120982 (E_RNA) where: Base-Base interactions energy: -1504.612 where: short stacking energy: -621.461 Base-Backbone interact. energy: 10.886 local terms energy: -772.395105 where: bonds (distance) C4'-P energy: -151.298 bonds (distance) P-C4' energy: -152.784 flat angles C4'-P-C4' energy: -169.298 flat angles P-C4'-P energy: -108.129 tors. eta vs tors. theta energy: -190.886 Dist. restrs. and SS energy: 18.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2110.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.226799 (E_RNA) where: Base-Base interactions energy: -1456.251 where: short stacking energy: -553.458 Base-Backbone interact. energy: 7.399 local terms energy: -676.374887 where: bonds (distance) C4'-P energy: -145.384 bonds (distance) P-C4' energy: -149.248 flat angles C4'-P-C4' energy: -159.391 flat angles P-C4'-P energy: -76.393 tors. eta vs tors. theta energy: -145.959 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1978.403090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.403090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.385296 (E_RNA) where: Base-Base interactions energy: -1336.579 where: short stacking energy: -518.886 Base-Backbone interact. energy: -1.281 local terms energy: -664.525034 where: bonds (distance) C4'-P energy: -137.315 bonds (distance) P-C4' energy: -136.097 flat angles C4'-P-C4' energy: -130.400 flat angles P-C4'-P energy: -105.594 tors. eta vs tors. theta energy: -155.120 Dist. restrs. and SS energy: 23.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -3289.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.136502 (E_RNA) where: Base-Base interactions energy: -2250.898 where: short stacking energy: -892.897 Base-Backbone interact. energy: -0.347 local terms energy: -1041.890942 where: bonds (distance) C4'-P energy: -178.467 bonds (distance) P-C4' energy: -199.299 flat angles C4'-P-C4' energy: -217.466 flat angles P-C4'-P energy: -146.996 tors. eta vs tors. theta energy: -299.663 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -3098.937664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.937664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.905490 (E_RNA) where: Base-Base interactions energy: -2126.013 where: short stacking energy: -865.510 Base-Backbone interact. energy: -2.725 local terms energy: -974.166977 where: bonds (distance) C4'-P energy: -163.142 bonds (distance) P-C4' energy: -180.172 flat angles C4'-P-C4' energy: -197.789 flat angles P-C4'-P energy: -143.705 tors. eta vs tors. theta energy: -289.358 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2975.883078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.883078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.887738 (E_RNA) where: Base-Base interactions energy: -2022.688 where: short stacking energy: -856.307 Base-Backbone interact. energy: 1.266 local terms energy: -962.465240 where: bonds (distance) C4'-P energy: -171.010 bonds (distance) P-C4' energy: -167.928 flat angles C4'-P-C4' energy: -203.912 flat angles P-C4'-P energy: -154.542 tors. eta vs tors. theta energy: -265.073 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2821.977417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.977417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.464690 (E_RNA) where: Base-Base interactions energy: -1921.458 where: short stacking energy: -805.849 Base-Backbone interact. energy: -1.371 local terms energy: -902.635723 where: bonds (distance) C4'-P energy: -165.696 bonds (distance) P-C4' energy: -169.222 flat angles C4'-P-C4' energy: -194.428 flat angles P-C4'-P energy: -128.450 tors. eta vs tors. theta energy: -244.840 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2712.490998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.490998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.172138 (E_RNA) where: Base-Base interactions energy: -1894.672 where: short stacking energy: -794.547 Base-Backbone interact. energy: 0.602 local terms energy: -830.102395 where: bonds (distance) C4'-P energy: -157.899 bonds (distance) P-C4' energy: -158.554 flat angles C4'-P-C4' energy: -156.653 flat angles P-C4'-P energy: -119.610 tors. eta vs tors. theta energy: -237.386 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2615.582106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.582106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.820918 (E_RNA) where: Base-Base interactions energy: -1781.786 where: short stacking energy: -712.100 Base-Backbone interact. energy: -4.182 local terms energy: -832.852488 where: bonds (distance) C4'-P energy: -152.865 bonds (distance) P-C4' energy: -155.884 flat angles C4'-P-C4' energy: -179.738 flat angles P-C4'-P energy: -118.432 tors. eta vs tors. theta energy: -225.934 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2402.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.337366 (E_RNA) where: Base-Base interactions energy: -1621.455 where: short stacking energy: -629.639 Base-Backbone interact. energy: -1.108 local terms energy: -788.774856 where: bonds (distance) C4'-P energy: -148.188 bonds (distance) P-C4' energy: -157.557 flat angles C4'-P-C4' energy: -183.901 flat angles P-C4'-P energy: -117.629 tors. eta vs tors. theta energy: -181.500 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2272.364433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.364433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.620011 (E_RNA) where: Base-Base interactions energy: -1521.192 where: short stacking energy: -597.929 Base-Backbone interact. energy: -3.608 local terms energy: -757.819408 where: bonds (distance) C4'-P energy: -152.207 bonds (distance) P-C4' energy: -167.058 flat angles C4'-P-C4' energy: -156.561 flat angles P-C4'-P energy: -108.928 tors. eta vs tors. theta energy: -173.066 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2081.301471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.301471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.845039 (E_RNA) where: Base-Base interactions energy: -1405.392 where: short stacking energy: -544.815 Base-Backbone interact. energy: -2.418 local terms energy: -689.034967 where: bonds (distance) C4'-P energy: -146.802 bonds (distance) P-C4' energy: -154.537 flat angles C4'-P-C4' energy: -158.596 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -168.077 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1920.260637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.260637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.518606 (E_RNA) where: Base-Base interactions energy: -1325.549 where: short stacking energy: -526.136 Base-Backbone interact. energy: 6.001 local terms energy: -632.970750 where: bonds (distance) C4'-P energy: -121.184 bonds (distance) P-C4' energy: -129.180 flat angles C4'-P-C4' energy: -142.024 flat angles P-C4'-P energy: -99.788 tors. eta vs tors. theta energy: -140.794 Dist. restrs. and SS energy: 32.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -3270.818865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.818865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.746023 (E_RNA) where: Base-Base interactions energy: -2260.353 where: short stacking energy: -947.669 Base-Backbone interact. energy: -0.166 local terms energy: -1015.227143 where: bonds (distance) C4'-P energy: -191.713 bonds (distance) P-C4' energy: -185.397 flat angles C4'-P-C4' energy: -207.913 flat angles P-C4'-P energy: -135.203 tors. eta vs tors. theta energy: -295.001 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: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -3110.048550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.048550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.947574 (E_RNA) where: Base-Base interactions energy: -2148.169 where: short stacking energy: -874.024 Base-Backbone interact. energy: 5.245 local terms energy: -969.023621 where: bonds (distance) C4'-P energy: -174.914 bonds (distance) P-C4' energy: -178.668 flat angles C4'-P-C4' energy: -205.702 flat angles P-C4'-P energy: -134.792 tors. eta vs tors. theta energy: -274.948 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2950.582351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.582351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.624109 (E_RNA) where: Base-Base interactions energy: -2033.074 where: short stacking energy: -854.126 Base-Backbone interact. energy: 2.254 local terms energy: -925.804561 where: bonds (distance) C4'-P energy: -169.509 bonds (distance) P-C4' energy: -169.462 flat angles C4'-P-C4' energy: -203.986 flat angles P-C4'-P energy: -130.709 tors. eta vs tors. theta energy: -252.139 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2829.014783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.014783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.682359 (E_RNA) where: Base-Base interactions energy: -1908.313 where: short stacking energy: -806.269 Base-Backbone interact. energy: -5.503 local terms energy: -918.866874 where: bonds (distance) C4'-P energy: -174.103 bonds (distance) P-C4' energy: -166.806 flat angles C4'-P-C4' energy: -209.071 flat angles P-C4'-P energy: -113.199 tors. eta vs tors. theta energy: -255.688 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2750.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.231244 (E_RNA) where: Base-Base interactions energy: -1834.273 where: short stacking energy: -774.224 Base-Backbone interact. energy: -0.810 local terms energy: -921.148326 where: bonds (distance) C4'-P energy: -173.437 bonds (distance) P-C4' energy: -176.863 flat angles C4'-P-C4' energy: -204.660 flat angles P-C4'-P energy: -108.656 tors. eta vs tors. theta energy: -257.533 Dist. restrs. and SS energy: 5.686 (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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2538.950660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.950660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.129049 (E_RNA) where: Base-Base interactions energy: -1743.548 where: short stacking energy: -737.656 Base-Backbone interact. energy: 1.915 local terms energy: -803.495941 where: bonds (distance) C4'-P energy: -146.707 bonds (distance) P-C4' energy: -160.877 flat angles C4'-P-C4' energy: -154.794 flat angles P-C4'-P energy: -122.304 tors. eta vs tors. theta energy: -218.813 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2483.115094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.115094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.903296 (E_RNA) where: Base-Base interactions energy: -1677.328 where: short stacking energy: -686.408 Base-Backbone interact. energy: 7.525 local terms energy: -821.100508 where: bonds (distance) C4'-P energy: -153.107 bonds (distance) P-C4' energy: -168.108 flat angles C4'-P-C4' energy: -175.874 flat angles P-C4'-P energy: -124.505 tors. eta vs tors. theta energy: -199.507 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2261.325572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.325572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.249158 (E_RNA) where: Base-Base interactions energy: -1569.126 where: short stacking energy: -616.674 Base-Backbone interact. energy: 3.585 local terms energy: -711.707454 where: bonds (distance) C4'-P energy: -136.635 bonds (distance) P-C4' energy: -152.011 flat angles C4'-P-C4' energy: -148.614 flat angles P-C4'-P energy: -107.035 tors. eta vs tors. theta energy: -167.412 Dist. restrs. and SS energy: 15.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2099.278022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.278022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.191626 (E_RNA) where: Base-Base interactions energy: -1436.696 where: short stacking energy: -593.060 Base-Backbone interact. energy: -2.958 local terms energy: -675.537631 where: bonds (distance) C4'-P energy: -139.117 bonds (distance) P-C4' energy: -138.641 flat angles C4'-P-C4' energy: -145.303 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -169.756 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1952.351911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.351911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.796827 (E_RNA) where: Base-Base interactions energy: -1314.615 where: short stacking energy: -514.803 Base-Backbone interact. energy: 16.403 local terms energy: -673.584067 where: bonds (distance) C4'-P energy: -134.366 bonds (distance) P-C4' energy: -160.102 flat angles C4'-P-C4' energy: -143.177 flat angles P-C4'-P energy: -91.249 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 19.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3270.536729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.536729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3273.483060 (E_RNA) where: Base-Base interactions energy: -2277.264 where: short stacking energy: -936.308 Base-Backbone interact. energy: -0.145 local terms energy: -996.074282 where: bonds (distance) C4'-P energy: -172.781 bonds (distance) P-C4' energy: -176.964 flat angles C4'-P-C4' energy: -200.568 flat angles P-C4'-P energy: -142.853 tors. eta vs tors. theta energy: -302.908 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -3098.144183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.144183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.319689 (E_RNA) where: Base-Base interactions energy: -2158.510 where: short stacking energy: -844.418 Base-Backbone interact. energy: -1.566 local terms energy: -941.242968 where: bonds (distance) C4'-P energy: -175.776 bonds (distance) P-C4' energy: -181.572 flat angles C4'-P-C4' energy: -197.573 flat angles P-C4'-P energy: -129.223 tors. eta vs tors. theta energy: -257.098 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: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2967.522961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.522961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.257098 (E_RNA) where: Base-Base interactions energy: -2024.605 where: short stacking energy: -801.903 Base-Backbone interact. energy: -5.104 local terms energy: -942.547451 where: bonds (distance) C4'-P energy: -185.038 bonds (distance) P-C4' energy: -180.823 flat angles C4'-P-C4' energy: -203.609 flat angles P-C4'-P energy: -121.063 tors. eta vs tors. theta energy: -252.013 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2869.995114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.995114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.820134 (E_RNA) where: Base-Base interactions energy: -1949.844 where: short stacking energy: -812.753 Base-Backbone interact. energy: -1.717 local terms energy: -922.258410 where: bonds (distance) C4'-P energy: -155.927 bonds (distance) P-C4' energy: -178.517 flat angles C4'-P-C4' energy: -186.290 flat angles P-C4'-P energy: -131.491 tors. eta vs tors. theta energy: -270.034 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2730.412820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.412820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.908783 (E_RNA) where: Base-Base interactions energy: -1851.225 where: short stacking energy: -791.720 Base-Backbone interact. energy: 0.129 local terms energy: -886.812970 where: bonds (distance) C4'-P energy: -161.525 bonds (distance) P-C4' energy: -170.871 flat angles C4'-P-C4' energy: -186.305 flat angles P-C4'-P energy: -115.942 tors. eta vs tors. theta energy: -252.170 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2552.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.839799 (E_RNA) where: Base-Base interactions energy: -1686.527 where: short stacking energy: -689.131 Base-Backbone interact. energy: -1.447 local terms energy: -869.866418 where: bonds (distance) C4'-P energy: -157.434 bonds (distance) P-C4' energy: -162.050 flat angles C4'-P-C4' energy: -198.722 flat angles P-C4'-P energy: -117.146 tors. eta vs tors. theta energy: -234.515 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2446.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.771301 (E_RNA) where: Base-Base interactions energy: -1663.027 where: short stacking energy: -668.598 Base-Backbone interact. energy: 3.948 local terms energy: -800.691509 where: bonds (distance) C4'-P energy: -153.660 bonds (distance) P-C4' energy: -155.014 flat angles C4'-P-C4' energy: -179.013 flat angles P-C4'-P energy: -109.835 tors. eta vs tors. theta energy: -203.170 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: 228 Temperature: 1.250000 Total energy: -2277.604736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.604736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.506573 (E_RNA) where: Base-Base interactions energy: -1537.685 where: short stacking energy: -647.076 Base-Backbone interact. energy: -0.570 local terms energy: -749.251554 where: bonds (distance) C4'-P energy: -140.258 bonds (distance) P-C4' energy: -158.424 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -102.755 tors. eta vs tors. theta energy: -191.268 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2135.168578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.370381 (E_RNA) where: Base-Base interactions energy: -1428.308 where: short stacking energy: -580.269 Base-Backbone interact. energy: 0.179 local terms energy: -721.240924 where: bonds (distance) C4'-P energy: -148.620 bonds (distance) P-C4' energy: -149.167 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -108.909 tors. eta vs tors. theta energy: -149.135 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1921.903560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.903560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.752968 (E_RNA) where: Base-Base interactions energy: -1312.562 where: short stacking energy: -536.622 Base-Backbone interact. energy: 2.838 local terms energy: -634.028545 where: bonds (distance) C4'-P energy: -154.240 bonds (distance) P-C4' energy: -129.657 flat angles C4'-P-C4' energy: -129.270 flat angles P-C4'-P energy: -88.964 tors. eta vs tors. theta energy: -131.898 Dist. restrs. and SS energy: 21.849 (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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -3296.193167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.193167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3298.448154 (E_RNA) where: Base-Base interactions energy: -2284.288 where: short stacking energy: -931.673 Base-Backbone interact. energy: -4.738 local terms energy: -1009.421844 where: bonds (distance) C4'-P energy: -173.656 bonds (distance) P-C4' energy: -180.227 flat angles C4'-P-C4' energy: -213.389 flat angles P-C4'-P energy: -147.053 tors. eta vs tors. theta energy: -295.097 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -3125.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3130.495823 (E_RNA) where: Base-Base interactions energy: -2183.416 where: short stacking energy: -866.094 Base-Backbone interact. energy: 0.877 local terms energy: -947.956726 where: bonds (distance) C4'-P energy: -168.012 bonds (distance) P-C4' energy: -168.968 flat angles C4'-P-C4' energy: -197.622 flat angles P-C4'-P energy: -126.629 tors. eta vs tors. theta energy: -286.726 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2976.776258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.776258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.573408 (E_RNA) where: Base-Base interactions energy: -2033.537 where: short stacking energy: -835.307 Base-Backbone interact. energy: -2.096 local terms energy: -944.940485 where: bonds (distance) C4'-P energy: -156.513 bonds (distance) P-C4' energy: -186.274 flat angles C4'-P-C4' energy: -191.819 flat angles P-C4'-P energy: -140.349 tors. eta vs tors. theta energy: -269.984 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2888.721435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.721435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.797176 (E_RNA) where: Base-Base interactions energy: -1964.240 where: short stacking energy: -808.964 Base-Backbone interact. energy: -3.520 local terms energy: -925.037151 where: bonds (distance) C4'-P energy: -160.133 bonds (distance) P-C4' energy: -176.790 flat angles C4'-P-C4' energy: -185.200 flat angles P-C4'-P energy: -131.773 tors. eta vs tors. theta energy: -271.142 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2756.275508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.275508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.218758 (E_RNA) where: Base-Base interactions energy: -1914.874 where: short stacking energy: -802.011 Base-Backbone interact. energy: -2.055 local terms energy: -843.289714 where: bonds (distance) C4'-P energy: -150.811 bonds (distance) P-C4' energy: -157.568 flat angles C4'-P-C4' energy: -186.882 flat angles P-C4'-P energy: -107.274 tors. eta vs tors. theta energy: -240.754 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2586.102719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.102719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.563657 (E_RNA) where: Base-Base interactions energy: -1735.089 where: short stacking energy: -730.546 Base-Backbone interact. energy: 0.388 local terms energy: -855.862648 where: bonds (distance) C4'-P energy: -160.076 bonds (distance) P-C4' energy: -161.970 flat angles C4'-P-C4' energy: -179.507 flat angles P-C4'-P energy: -114.122 tors. eta vs tors. theta energy: -240.187 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2482.042276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.042276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.172984 (E_RNA) where: Base-Base interactions energy: -1692.710 where: short stacking energy: -703.389 Base-Backbone interact. energy: 3.384 local terms energy: -802.846642 where: bonds (distance) C4'-P energy: -157.444 bonds (distance) P-C4' energy: -178.578 flat angles C4'-P-C4' energy: -146.111 flat angles P-C4'-P energy: -107.507 tors. eta vs tors. theta energy: -213.206 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2230.487123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.487123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.256744 (E_RNA) where: Base-Base interactions energy: -1517.607 where: short stacking energy: -604.900 Base-Backbone interact. energy: 1.380 local terms energy: -722.029859 where: bonds (distance) C4'-P energy: -149.619 bonds (distance) P-C4' energy: -143.189 flat angles C4'-P-C4' energy: -159.240 flat angles P-C4'-P energy: -85.653 tors. eta vs tors. theta energy: -184.329 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2087.230853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.230853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.247915 (E_RNA) where: Base-Base interactions energy: -1396.383 where: short stacking energy: -552.900 Base-Backbone interact. energy: 0.647 local terms energy: -701.511728 where: bonds (distance) C4'-P energy: -143.464 bonds (distance) P-C4' energy: -149.170 flat angles C4'-P-C4' energy: -144.503 flat angles P-C4'-P energy: -103.459 tors. eta vs tors. theta energy: -160.915 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1897.659161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.180742 (E_RNA) where: Base-Base interactions energy: -1302.886 where: short stacking energy: -515.252 Base-Backbone interact. energy: -2.245 local terms energy: -613.049325 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -138.534 flat angles C4'-P-C4' energy: -154.024 flat angles P-C4'-P energy: -80.111 tors. eta vs tors. theta energy: -128.533 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3304.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.510382 (E_RNA) where: Base-Base interactions energy: -2294.716 where: short stacking energy: -919.019 Base-Backbone interact. energy: -3.829 local terms energy: -1010.964847 where: bonds (distance) C4'-P energy: -176.170 bonds (distance) P-C4' energy: -178.222 flat angles C4'-P-C4' energy: -209.671 flat angles P-C4'-P energy: -157.712 tors. eta vs tors. theta energy: -289.190 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: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -3156.634988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.634988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.521026 (E_RNA) where: Base-Base interactions energy: -2202.167 where: short stacking energy: -879.644 Base-Backbone interact. energy: -0.767 local terms energy: -957.587401 where: bonds (distance) C4'-P energy: -169.856 bonds (distance) P-C4' energy: -182.559 flat angles C4'-P-C4' energy: -198.466 flat angles P-C4'-P energy: -119.543 tors. eta vs tors. theta energy: -287.163 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2924.193948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.193948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.260822 (E_RNA) where: Base-Base interactions energy: -2005.570 where: short stacking energy: -861.630 Base-Backbone interact. energy: -1.412 local terms energy: -920.278478 where: bonds (distance) C4'-P energy: -147.979 bonds (distance) P-C4' energy: -169.026 flat angles C4'-P-C4' energy: -204.530 flat angles P-C4'-P energy: -124.123 tors. eta vs tors. theta energy: -274.620 Dist. restrs. and SS energy: 3.067 (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: 230 Temperature: 1.050000 Total energy: -2874.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.759954 (E_RNA) where: Base-Base interactions energy: -1987.770 where: short stacking energy: -812.335 Base-Backbone interact. energy: -4.167 local terms energy: -886.823580 where: bonds (distance) C4'-P energy: -162.619 bonds (distance) P-C4' energy: -159.396 flat angles C4'-P-C4' energy: -194.635 flat angles P-C4'-P energy: -105.256 tors. eta vs tors. theta energy: -264.917 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2716.681832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.687285 (E_RNA) where: Base-Base interactions energy: -1858.249 where: short stacking energy: -749.807 Base-Backbone interact. energy: 1.607 local terms energy: -863.045680 where: bonds (distance) C4'-P energy: -131.689 bonds (distance) P-C4' energy: -182.013 flat angles C4'-P-C4' energy: -185.509 flat angles P-C4'-P energy: -129.934 tors. eta vs tors. theta energy: -233.901 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2601.305277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.305277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.122606 (E_RNA) where: Base-Base interactions energy: -1742.134 where: short stacking energy: -730.080 Base-Backbone interact. energy: -3.550 local terms energy: -859.438321 where: bonds (distance) C4'-P energy: -170.547 bonds (distance) P-C4' energy: -140.474 flat angles C4'-P-C4' energy: -194.173 flat angles P-C4'-P energy: -126.658 tors. eta vs tors. theta energy: -227.587 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2418.719061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.719061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.178429 (E_RNA) where: Base-Base interactions energy: -1661.388 where: short stacking energy: -676.394 Base-Backbone interact. energy: -2.367 local terms energy: -776.423731 where: bonds (distance) C4'-P energy: -153.336 bonds (distance) P-C4' energy: -144.127 flat angles C4'-P-C4' energy: -168.274 flat angles P-C4'-P energy: -99.596 tors. eta vs tors. theta energy: -211.090 Dist. restrs. and SS energy: 21.459 (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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2195.312718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.312718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.645320 (E_RNA) where: Base-Base interactions energy: -1505.517 where: short stacking energy: -599.505 Base-Backbone interact. energy: 3.317 local terms energy: -707.445235 where: bonds (distance) C4'-P energy: -119.099 bonds (distance) P-C4' energy: -156.534 flat angles C4'-P-C4' energy: -163.058 flat angles P-C4'-P energy: -100.135 tors. eta vs tors. theta energy: -168.620 Dist. restrs. and SS energy: 14.333 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2137.267194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.267194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.013196 (E_RNA) where: Base-Base interactions energy: -1443.017 where: short stacking energy: -550.372 Base-Backbone interact. energy: 5.602 local terms energy: -707.597820 where: bonds (distance) C4'-P energy: -154.037 bonds (distance) P-C4' energy: -140.271 flat angles C4'-P-C4' energy: -161.389 flat angles P-C4'-P energy: -107.063 tors. eta vs tors. theta energy: -144.838 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1855.694704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.694704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.468188 (E_RNA) where: Base-Base interactions energy: -1281.839 where: short stacking energy: -505.497 Base-Backbone interact. energy: 0.268 local terms energy: -602.897210 where: bonds (distance) C4'-P energy: -130.241 bonds (distance) P-C4' energy: -132.785 flat angles C4'-P-C4' energy: -149.358 flat angles P-C4'-P energy: -84.088 tors. eta vs tors. theta energy: -106.425 Dist. restrs. and SS energy: 28.773 (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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3324.588330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.588330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3327.493042 (E_RNA) where: Base-Base interactions energy: -2330.212 where: short stacking energy: -938.798 Base-Backbone interact. energy: -0.443 local terms energy: -996.837425 where: bonds (distance) C4'-P energy: -177.224 bonds (distance) P-C4' energy: -179.387 flat angles C4'-P-C4' energy: -207.128 flat angles P-C4'-P energy: -141.633 tors. eta vs tors. theta energy: -291.466 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -3217.306784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.306784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3219.569103 (E_RNA) where: Base-Base interactions energy: -2235.042 where: short stacking energy: -902.068 Base-Backbone interact. energy: -4.992 local terms energy: -979.535095 where: bonds (distance) C4'-P energy: -176.275 bonds (distance) P-C4' energy: -184.419 flat angles C4'-P-C4' energy: -203.151 flat angles P-C4'-P energy: -134.525 tors. eta vs tors. theta energy: -281.164 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2938.385142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.385142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.909153 (E_RNA) where: Base-Base interactions energy: -2006.684 where: short stacking energy: -855.580 Base-Backbone interact. energy: -3.057 local terms energy: -931.168081 where: bonds (distance) C4'-P energy: -166.383 bonds (distance) P-C4' energy: -164.625 flat angles C4'-P-C4' energy: -195.247 flat angles P-C4'-P energy: -145.153 tors. eta vs tors. theta energy: -259.760 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2892.062502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.062502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.692987 (E_RNA) where: Base-Base interactions energy: -1987.674 where: short stacking energy: -832.506 Base-Backbone interact. energy: -4.924 local terms energy: -904.094961 where: bonds (distance) C4'-P energy: -171.441 bonds (distance) P-C4' energy: -146.193 flat angles C4'-P-C4' energy: -182.777 flat angles P-C4'-P energy: -136.703 tors. eta vs tors. theta energy: -266.980 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2765.530125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.530125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.153691 (E_RNA) where: Base-Base interactions energy: -1889.449 where: short stacking energy: -779.554 Base-Backbone interact. energy: -3.953 local terms energy: -876.751604 where: bonds (distance) C4'-P energy: -159.920 bonds (distance) P-C4' energy: -157.985 flat angles C4'-P-C4' energy: -190.881 flat angles P-C4'-P energy: -129.270 tors. eta vs tors. theta energy: -238.695 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2610.466111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.466111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.766709 (E_RNA) where: Base-Base interactions energy: -1752.279 where: short stacking energy: -732.322 Base-Backbone interact. energy: 1.377 local terms energy: -866.864942 where: bonds (distance) C4'-P energy: -145.893 bonds (distance) P-C4' energy: -176.224 flat angles C4'-P-C4' energy: -182.711 flat angles P-C4'-P energy: -122.236 tors. eta vs tors. theta energy: -239.801 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2471.249595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.249595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.567530 (E_RNA) where: Base-Base interactions energy: -1739.606 where: short stacking energy: -713.650 Base-Backbone interact. energy: -3.121 local terms energy: -742.839813 where: bonds (distance) C4'-P energy: -132.850 bonds (distance) P-C4' energy: -139.912 flat angles C4'-P-C4' energy: -158.947 flat angles P-C4'-P energy: -107.276 tors. eta vs tors. theta energy: -203.855 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2209.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.346995 (E_RNA) where: Base-Base interactions energy: -1482.809 where: short stacking energy: -598.574 Base-Backbone interact. energy: 1.725 local terms energy: -744.263079 where: bonds (distance) C4'-P energy: -131.169 bonds (distance) P-C4' energy: -156.208 flat angles C4'-P-C4' energy: -164.768 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -177.836 Dist. restrs. and SS energy: 16.236 (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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2053.002383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.002383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.118374 (E_RNA) where: Base-Base interactions energy: -1385.287 where: short stacking energy: -543.896 Base-Backbone interact. energy: -3.586 local terms energy: -685.245275 where: bonds (distance) C4'-P energy: -139.775 bonds (distance) P-C4' energy: -145.501 flat angles C4'-P-C4' energy: -167.021 flat angles P-C4'-P energy: -102.123 tors. eta vs tors. theta energy: -130.826 Dist. restrs. and SS energy: 21.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1810.428065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.428065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.510265 (E_RNA) where: Base-Base interactions energy: -1196.602 where: short stacking energy: -488.684 Base-Backbone interact. energy: -2.967 local terms energy: -655.941761 where: bonds (distance) C4'-P energy: -130.776 bonds (distance) P-C4' energy: -169.972 flat angles C4'-P-C4' energy: -138.227 flat angles P-C4'-P energy: -86.943 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: 45.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -3311.187204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.187204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3315.507515 (E_RNA) where: Base-Base interactions energy: -2314.487 where: short stacking energy: -964.711 Base-Backbone interact. energy: 2.505 local terms energy: -1003.525385 where: bonds (distance) C4'-P energy: -160.688 bonds (distance) P-C4' energy: -179.774 flat angles C4'-P-C4' energy: -221.259 flat angles P-C4'-P energy: -143.613 tors. eta vs tors. theta energy: -298.192 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: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -3169.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.174655 (E_RNA) where: Base-Base interactions energy: -2203.258 where: short stacking energy: -876.228 Base-Backbone interact. energy: -3.954 local terms energy: -964.962404 where: bonds (distance) C4'-P energy: -161.730 bonds (distance) P-C4' energy: -177.290 flat angles C4'-P-C4' energy: -211.331 flat angles P-C4'-P energy: -127.076 tors. eta vs tors. theta energy: -287.535 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2943.111119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.111119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.744412 (E_RNA) where: Base-Base interactions energy: -2006.816 where: short stacking energy: -850.981 Base-Backbone interact. energy: -3.777 local terms energy: -936.152193 where: bonds (distance) C4'-P energy: -176.987 bonds (distance) P-C4' energy: -167.165 flat angles C4'-P-C4' energy: -194.436 flat angles P-C4'-P energy: -135.016 tors. eta vs tors. theta energy: -262.549 Dist. restrs. and SS energy: 3.633 (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: 232 Temperature: 1.050000 Total energy: -2904.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.893135 (E_RNA) where: Base-Base interactions energy: -2007.494 where: short stacking energy: -826.827 Base-Backbone interact. energy: 4.738 local terms energy: -905.136883 where: bonds (distance) C4'-P energy: -166.728 bonds (distance) P-C4' energy: -166.789 flat angles C4'-P-C4' energy: -202.243 flat angles P-C4'-P energy: -111.099 tors. eta vs tors. theta energy: -258.278 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2702.168333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.168333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.257817 (E_RNA) where: Base-Base interactions energy: -1852.169 where: short stacking energy: -762.685 Base-Backbone interact. energy: -0.733 local terms energy: -852.355851 where: bonds (distance) C4'-P energy: -166.022 bonds (distance) P-C4' energy: -146.620 flat angles C4'-P-C4' energy: -192.114 flat angles P-C4'-P energy: -105.159 tors. eta vs tors. theta energy: -242.440 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2588.888860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.888860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.148566 (E_RNA) where: Base-Base interactions energy: -1771.471 where: short stacking energy: -716.873 Base-Backbone interact. energy: -4.229 local terms energy: -817.448235 where: bonds (distance) C4'-P energy: -152.746 bonds (distance) P-C4' energy: -166.174 flat angles C4'-P-C4' energy: -179.280 flat angles P-C4'-P energy: -89.571 tors. eta vs tors. theta energy: -229.678 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2502.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.419362 (E_RNA) where: Base-Base interactions energy: -1698.015 where: short stacking energy: -661.024 Base-Backbone interact. energy: -3.418 local terms energy: -805.986976 where: bonds (distance) C4'-P energy: -153.041 bonds (distance) P-C4' energy: -154.048 flat angles C4'-P-C4' energy: -158.503 flat angles P-C4'-P energy: -108.436 tors. eta vs tors. theta energy: -231.959 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2195.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.805738 (E_RNA) where: Base-Base interactions energy: -1453.875 where: short stacking energy: -619.045 Base-Backbone interact. energy: 6.599 local terms energy: -769.530110 where: bonds (distance) C4'-P energy: -129.526 bonds (distance) P-C4' energy: -165.964 flat angles C4'-P-C4' energy: -179.641 flat angles P-C4'-P energy: -104.166 tors. eta vs tors. theta energy: -190.233 Dist. restrs. and SS energy: 20.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2150.807138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.807138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.996397 (E_RNA) where: Base-Base interactions energy: -1488.829 where: short stacking energy: -596.730 Base-Backbone interact. energy: 3.418 local terms energy: -681.584702 where: bonds (distance) C4'-P energy: -142.580 bonds (distance) P-C4' energy: -140.884 flat angles C4'-P-C4' energy: -150.895 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -164.502 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1918.398224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.398224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.466813 (E_RNA) where: Base-Base interactions energy: -1303.076 where: short stacking energy: -534.507 Base-Backbone interact. energy: -0.711 local terms energy: -642.679605 where: bonds (distance) C4'-P energy: -135.233 bonds (distance) P-C4' energy: -136.361 flat angles C4'-P-C4' energy: -166.440 flat angles P-C4'-P energy: -70.430 tors. eta vs tors. theta energy: -134.215 Dist. restrs. and SS energy: 28.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3322.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3325.745141 (E_RNA) where: Base-Base interactions energy: -2336.520 where: short stacking energy: -930.631 Base-Backbone interact. energy: -1.481 local terms energy: -987.744556 where: bonds (distance) C4'-P energy: -173.427 bonds (distance) P-C4' energy: -176.196 flat angles C4'-P-C4' energy: -202.608 flat angles P-C4'-P energy: -131.931 tors. eta vs tors. theta energy: -303.582 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -3150.302567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.302567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.874991 (E_RNA) where: Base-Base interactions energy: -2177.956 where: short stacking energy: -904.287 Base-Backbone interact. energy: -2.158 local terms energy: -973.761194 where: bonds (distance) C4'-P energy: -170.628 bonds (distance) P-C4' energy: -184.740 flat angles C4'-P-C4' energy: -200.618 flat angles P-C4'-P energy: -133.248 tors. eta vs tors. theta energy: -284.527 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2917.762429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.762429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.433851 (E_RNA) where: Base-Base interactions energy: -1995.844 where: short stacking energy: -858.353 Base-Backbone interact. energy: -5.861 local terms energy: -920.729646 where: bonds (distance) C4'-P energy: -150.518 bonds (distance) P-C4' energy: -188.449 flat angles C4'-P-C4' energy: -197.857 flat angles P-C4'-P energy: -117.955 tors. eta vs tors. theta energy: -265.951 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2895.906526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.906526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.050231 (E_RNA) where: Base-Base interactions energy: -1982.727 where: short stacking energy: -818.150 Base-Backbone interact. energy: -2.333 local terms energy: -916.989932 where: bonds (distance) C4'-P energy: -164.349 bonds (distance) P-C4' energy: -166.953 flat angles C4'-P-C4' energy: -187.168 flat angles P-C4'-P energy: -140.755 tors. eta vs tors. theta energy: -257.765 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2790.046058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.046058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.703788 (E_RNA) where: Base-Base interactions energy: -1912.409 where: short stacking energy: -759.550 Base-Backbone interact. energy: -4.225 local terms energy: -877.070084 where: bonds (distance) C4'-P energy: -154.921 bonds (distance) P-C4' energy: -175.175 flat angles C4'-P-C4' energy: -178.027 flat angles P-C4'-P energy: -124.858 tors. eta vs tors. theta energy: -244.089 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2542.368540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.368540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.385833 (E_RNA) where: Base-Base interactions energy: -1725.258 where: short stacking energy: -715.488 Base-Backbone interact. energy: -1.889 local terms energy: -825.238962 where: bonds (distance) C4'-P energy: -162.484 bonds (distance) P-C4' energy: -158.184 flat angles C4'-P-C4' energy: -187.368 flat angles P-C4'-P energy: -104.941 tors. eta vs tors. theta energy: -212.262 Dist. restrs. and SS energy: 10.017 (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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2446.826795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.826795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.690360 (E_RNA) where: Base-Base interactions energy: -1688.128 where: short stacking energy: -692.515 Base-Backbone interact. energy: -3.106 local terms energy: -761.455726 where: bonds (distance) C4'-P energy: -133.806 bonds (distance) P-C4' energy: -139.517 flat angles C4'-P-C4' energy: -156.811 flat angles P-C4'-P energy: -111.606 tors. eta vs tors. theta energy: -219.716 Dist. restrs. and SS energy: 5.864 (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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2326.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.688235 (E_RNA) where: Base-Base interactions energy: -1558.381 where: short stacking energy: -641.280 Base-Backbone interact. energy: 1.607 local terms energy: -777.914760 where: bonds (distance) C4'-P energy: -162.851 bonds (distance) P-C4' energy: -149.583 flat angles C4'-P-C4' energy: -168.374 flat angles P-C4'-P energy: -109.372 tors. eta vs tors. theta energy: -187.735 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2137.387029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.387029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.645449 (E_RNA) where: Base-Base interactions energy: -1434.690 where: short stacking energy: -565.604 Base-Backbone interact. energy: -6.487 local terms energy: -711.468240 where: bonds (distance) C4'-P energy: -146.823 bonds (distance) P-C4' energy: -140.538 flat angles C4'-P-C4' energy: -158.608 flat angles P-C4'-P energy: -105.949 tors. eta vs tors. theta energy: -159.551 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1945.272273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.272273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.820834 (E_RNA) where: Base-Base interactions energy: -1350.005 where: short stacking energy: -536.014 Base-Backbone interact. energy: 2.183 local terms energy: -615.998841 where: bonds (distance) C4'-P energy: -122.749 bonds (distance) P-C4' energy: -121.660 flat angles C4'-P-C4' energy: -154.516 flat angles P-C4'-P energy: -80.149 tors. eta vs tors. theta energy: -136.926 Dist. restrs. and SS energy: 18.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3276.256926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.256926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.870678 (E_RNA) where: Base-Base interactions energy: -2294.994 where: short stacking energy: -929.551 Base-Backbone interact. energy: 0.186 local terms energy: -985.062636 where: bonds (distance) C4'-P energy: -174.978 bonds (distance) P-C4' energy: -185.205 flat angles C4'-P-C4' energy: -195.820 flat angles P-C4'-P energy: -141.460 tors. eta vs tors. theta energy: -287.599 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -3128.277747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.277747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.806989 (E_RNA) where: Base-Base interactions energy: -2169.985 where: short stacking energy: -857.683 Base-Backbone interact. energy: -2.957 local terms energy: -958.865389 where: bonds (distance) C4'-P energy: -165.596 bonds (distance) P-C4' energy: -179.496 flat angles C4'-P-C4' energy: -196.612 flat angles P-C4'-P energy: -136.776 tors. eta vs tors. theta energy: -280.385 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2996.521551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.521551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.916975 (E_RNA) where: Base-Base interactions energy: -2041.034 where: short stacking energy: -863.038 Base-Backbone interact. energy: -5.823 local terms energy: -957.060586 where: bonds (distance) C4'-P energy: -169.942 bonds (distance) P-C4' energy: -180.260 flat angles C4'-P-C4' energy: -207.544 flat angles P-C4'-P energy: -139.080 tors. eta vs tors. theta energy: -260.234 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2826.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.820296 (E_RNA) where: Base-Base interactions energy: -1929.383 where: short stacking energy: -818.543 Base-Backbone interact. energy: -3.047 local terms energy: -897.389568 where: bonds (distance) C4'-P energy: -146.102 bonds (distance) P-C4' energy: -169.703 flat angles C4'-P-C4' energy: -189.716 flat angles P-C4'-P energy: -135.099 tors. eta vs tors. theta energy: -256.769 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2784.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.982113 (E_RNA) where: Base-Base interactions energy: -1911.039 where: short stacking energy: -764.960 Base-Backbone interact. energy: -5.097 local terms energy: -873.846043 where: bonds (distance) C4'-P energy: -149.712 bonds (distance) P-C4' energy: -158.672 flat angles C4'-P-C4' energy: -195.795 flat angles P-C4'-P energy: -124.470 tors. eta vs tors. theta energy: -245.198 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2608.114874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.114874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.184477 (E_RNA) where: Base-Base interactions energy: -1774.256 where: short stacking energy: -744.469 Base-Backbone interact. energy: -1.082 local terms energy: -837.846118 where: bonds (distance) C4'-P energy: -146.610 bonds (distance) P-C4' energy: -160.897 flat angles C4'-P-C4' energy: -175.704 flat angles P-C4'-P energy: -116.002 tors. eta vs tors. theta energy: -238.634 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2477.990507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.990507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.085402 (E_RNA) where: Base-Base interactions energy: -1701.790 where: short stacking energy: -658.920 Base-Backbone interact. energy: -2.610 local terms energy: -780.685390 where: bonds (distance) C4'-P energy: -149.609 bonds (distance) P-C4' energy: -152.407 flat angles C4'-P-C4' energy: -176.173 flat angles P-C4'-P energy: -94.980 tors. eta vs tors. theta energy: -207.517 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2281.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.754538 (E_RNA) where: Base-Base interactions energy: -1545.841 where: short stacking energy: -614.380 Base-Backbone interact. energy: 2.242 local terms energy: -748.155381 where: bonds (distance) C4'-P energy: -146.007 bonds (distance) P-C4' energy: -146.932 flat angles C4'-P-C4' energy: -177.381 flat angles P-C4'-P energy: -103.807 tors. eta vs tors. theta energy: -174.029 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2118.481512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.481512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.934069 (E_RNA) where: Base-Base interactions energy: -1437.016 where: short stacking energy: -586.856 Base-Backbone interact. energy: -1.082 local terms energy: -695.835664 where: bonds (distance) C4'-P energy: -127.934 bonds (distance) P-C4' energy: -132.770 flat angles C4'-P-C4' energy: -165.936 flat angles P-C4'-P energy: -101.865 tors. eta vs tors. theta energy: -167.330 Dist. restrs. and SS energy: 15.453 (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: 234 Temperature: 1.350000 Total energy: -2042.628386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.628386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.399967 (E_RNA) where: Base-Base interactions energy: -1407.414 where: short stacking energy: -537.394 Base-Backbone interact. energy: 4.461 local terms energy: -656.446545 where: bonds (distance) C4'-P energy: -128.245 bonds (distance) P-C4' energy: -148.356 flat angles C4'-P-C4' energy: -159.205 flat angles P-C4'-P energy: -85.587 tors. eta vs tors. theta energy: -135.054 Dist. restrs. and SS energy: 16.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3292.089326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.089326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.888982 (E_RNA) where: Base-Base interactions energy: -2304.468 where: short stacking energy: -925.636 Base-Backbone interact. energy: -3.104 local terms energy: -988.316119 where: bonds (distance) C4'-P energy: -157.975 bonds (distance) P-C4' energy: -183.208 flat angles C4'-P-C4' energy: -210.576 flat angles P-C4'-P energy: -146.176 tors. eta vs tors. theta energy: -290.380 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -3129.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.779919 (E_RNA) where: Base-Base interactions energy: -2179.407 where: short stacking energy: -894.459 Base-Backbone interact. energy: 2.740 local terms energy: -956.113108 where: bonds (distance) C4'-P energy: -167.018 bonds (distance) P-C4' energy: -161.926 flat angles C4'-P-C4' energy: -204.929 flat angles P-C4'-P energy: -134.146 tors. eta vs tors. theta energy: -288.094 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2970.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.409234 (E_RNA) where: Base-Base interactions energy: -2028.435 where: short stacking energy: -858.007 Base-Backbone interact. energy: -0.886 local terms energy: -946.088211 where: bonds (distance) C4'-P energy: -179.026 bonds (distance) P-C4' energy: -177.915 flat angles C4'-P-C4' energy: -196.193 flat angles P-C4'-P energy: -116.634 tors. eta vs tors. theta energy: -276.321 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2850.148347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.148347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.384573 (E_RNA) where: Base-Base interactions energy: -1940.200 where: short stacking energy: -843.167 Base-Backbone interact. energy: -1.738 local terms energy: -911.446738 where: bonds (distance) C4'-P energy: -145.239 bonds (distance) P-C4' energy: -168.967 flat angles C4'-P-C4' energy: -203.856 flat angles P-C4'-P energy: -137.532 tors. eta vs tors. theta energy: -255.853 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2766.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.274089 (E_RNA) where: Base-Base interactions energy: -1898.412 where: short stacking energy: -775.790 Base-Backbone interact. energy: -4.494 local terms energy: -871.368156 where: bonds (distance) C4'-P energy: -154.750 bonds (distance) P-C4' energy: -147.408 flat angles C4'-P-C4' energy: -192.850 flat angles P-C4'-P energy: -124.864 tors. eta vs tors. theta energy: -251.496 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2606.342865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.342865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.142501 (E_RNA) where: Base-Base interactions energy: -1759.330 where: short stacking energy: -732.306 Base-Backbone interact. energy: -2.114 local terms energy: -847.698804 where: bonds (distance) C4'-P energy: -160.794 bonds (distance) P-C4' energy: -164.330 flat angles C4'-P-C4' energy: -173.065 flat angles P-C4'-P energy: -122.815 tors. eta vs tors. theta energy: -226.695 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2426.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.590916 (E_RNA) where: Base-Base interactions energy: -1652.867 where: short stacking energy: -658.752 Base-Backbone interact. energy: 2.049 local terms energy: -795.772945 where: bonds (distance) C4'-P energy: -155.603 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -170.505 flat angles P-C4'-P energy: -100.539 tors. eta vs tors. theta energy: -201.075 Dist. restrs. and SS energy: 19.884 (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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2244.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.722640 (E_RNA) where: Base-Base interactions energy: -1510.238 where: short stacking energy: -620.672 Base-Backbone interact. energy: 0.265 local terms energy: -763.749194 where: bonds (distance) C4'-P energy: -153.697 bonds (distance) P-C4' energy: -153.919 flat angles C4'-P-C4' energy: -175.804 flat angles P-C4'-P energy: -97.094 tors. eta vs tors. theta energy: -183.235 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2167.948160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.948160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.953977 (E_RNA) where: Base-Base interactions energy: -1464.606 where: short stacking energy: -587.821 Base-Backbone interact. energy: 2.393 local terms energy: -717.741289 where: bonds (distance) C4'-P energy: -157.045 bonds (distance) P-C4' energy: -144.959 flat angles C4'-P-C4' energy: -154.598 flat angles P-C4'-P energy: -98.739 tors. eta vs tors. theta energy: -162.400 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1899.579965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.825464 (E_RNA) where: Base-Base interactions energy: -1284.593 where: short stacking energy: -484.186 Base-Backbone interact. energy: -1.589 local terms energy: -648.643780 where: bonds (distance) C4'-P energy: -131.818 bonds (distance) P-C4' energy: -152.996 flat angles C4'-P-C4' energy: -148.592 flat angles P-C4'-P energy: -70.112 tors. eta vs tors. theta energy: -145.126 Dist. restrs. and SS energy: 35.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3290.655792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.655792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.396316 (E_RNA) where: Base-Base interactions energy: -2291.106 where: short stacking energy: -920.787 Base-Backbone interact. energy: 0.600 local terms energy: -1002.890916 where: bonds (distance) C4'-P energy: -194.890 bonds (distance) P-C4' energy: -170.376 flat angles C4'-P-C4' energy: -209.640 flat angles P-C4'-P energy: -137.473 tors. eta vs tors. theta energy: -290.512 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -3118.187529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.187529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.688983 (E_RNA) where: Base-Base interactions energy: -2156.656 where: short stacking energy: -859.633 Base-Backbone interact. energy: -3.330 local terms energy: -961.703499 where: bonds (distance) C4'-P energy: -169.276 bonds (distance) P-C4' energy: -174.120 flat angles C4'-P-C4' energy: -204.105 flat angles P-C4'-P energy: -128.064 tors. eta vs tors. theta energy: -286.139 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2957.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.963834 (E_RNA) where: Base-Base interactions energy: -2041.202 where: short stacking energy: -855.125 Base-Backbone interact. energy: -3.733 local terms energy: -918.029303 where: bonds (distance) C4'-P energy: -143.609 bonds (distance) P-C4' energy: -177.386 flat angles C4'-P-C4' energy: -190.334 flat angles P-C4'-P energy: -139.555 tors. eta vs tors. theta energy: -267.145 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2803.340330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.340330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.135099 (E_RNA) where: Base-Base interactions energy: -1918.224 where: short stacking energy: -793.257 Base-Backbone interact. energy: -1.958 local terms energy: -888.953895 where: bonds (distance) C4'-P energy: -162.812 bonds (distance) P-C4' energy: -168.254 flat angles C4'-P-C4' energy: -185.682 flat angles P-C4'-P energy: -127.250 tors. eta vs tors. theta energy: -244.956 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2697.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.154934 (E_RNA) where: Base-Base interactions energy: -1847.724 where: short stacking energy: -752.144 Base-Backbone interact. energy: -4.091 local terms energy: -851.339824 where: bonds (distance) C4'-P energy: -160.981 bonds (distance) P-C4' energy: -154.964 flat angles C4'-P-C4' energy: -178.280 flat angles P-C4'-P energy: -129.608 tors. eta vs tors. theta energy: -227.507 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2542.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.115049 (E_RNA) where: Base-Base interactions energy: -1769.914 where: short stacking energy: -749.945 Base-Backbone interact. energy: -3.060 local terms energy: -775.141708 where: bonds (distance) C4'-P energy: -138.664 bonds (distance) P-C4' energy: -144.877 flat angles C4'-P-C4' energy: -172.070 flat angles P-C4'-P energy: -110.198 tors. eta vs tors. theta energy: -209.332 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2422.524840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.524840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.205644 (E_RNA) where: Base-Base interactions energy: -1657.662 where: short stacking energy: -682.022 Base-Backbone interact. energy: -1.075 local terms energy: -774.467923 where: bonds (distance) C4'-P energy: -143.278 bonds (distance) P-C4' energy: -160.220 flat angles C4'-P-C4' energy: -157.856 flat angles P-C4'-P energy: -121.145 tors. eta vs tors. theta energy: -191.969 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2174.814585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.814585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.189596 (E_RNA) where: Base-Base interactions energy: -1445.089 where: short stacking energy: -583.997 Base-Backbone interact. energy: 1.547 local terms energy: -746.647227 where: bonds (distance) C4'-P energy: -139.292 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -179.795 flat angles P-C4'-P energy: -111.524 tors. eta vs tors. theta energy: -175.408 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2140.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.649509 (E_RNA) where: Base-Base interactions energy: -1457.905 where: short stacking energy: -601.705 Base-Backbone interact. energy: 2.172 local terms energy: -699.916401 where: bonds (distance) C4'-P energy: -117.550 bonds (distance) P-C4' energy: -154.865 flat angles C4'-P-C4' energy: -149.762 flat angles P-C4'-P energy: -89.413 tors. eta vs tors. theta energy: -188.327 Dist. restrs. and SS energy: 15.085 (S_DIST_RNA) chem. 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: -1946.957456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.957456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.609155 (E_RNA) where: Base-Base interactions energy: -1346.198 where: short stacking energy: -545.765 Base-Backbone interact. energy: -5.249 local terms energy: -621.161838 where: bonds (distance) C4'-P energy: -135.130 bonds (distance) P-C4' energy: -107.296 flat angles C4'-P-C4' energy: -148.009 flat angles P-C4'-P energy: -102.585 tors. eta vs tors. theta energy: -128.142 Dist. restrs. and SS energy: 25.652 (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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3321.317636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.317636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3324.679978 (E_RNA) where: Base-Base interactions energy: -2334.588 where: short stacking energy: -943.572 Base-Backbone interact. energy: -2.180 local terms energy: -987.912343 where: bonds (distance) C4'-P energy: -174.527 bonds (distance) P-C4' energy: -182.418 flat angles C4'-P-C4' energy: -199.304 flat angles P-C4'-P energy: -137.693 tors. eta vs tors. theta energy: -293.971 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -3151.794655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.794655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.194473 (E_RNA) where: Base-Base interactions energy: -2154.577 where: short stacking energy: -881.499 Base-Backbone interact. energy: -0.448 local terms energy: -1000.169015 where: bonds (distance) C4'-P energy: -187.303 bonds (distance) P-C4' energy: -190.781 flat angles C4'-P-C4' energy: -197.655 flat angles P-C4'-P energy: -137.627 tors. eta vs tors. theta energy: -286.803 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -3014.452162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.452162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.321436 (E_RNA) where: Base-Base interactions energy: -2093.697 where: short stacking energy: -849.925 Base-Backbone interact. energy: -1.872 local terms energy: -921.752041 where: bonds (distance) C4'-P energy: -149.183 bonds (distance) P-C4' energy: -168.928 flat angles C4'-P-C4' energy: -196.557 flat angles P-C4'-P energy: -133.832 tors. eta vs tors. theta energy: -273.253 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2865.634455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.634455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.689695 (E_RNA) where: Base-Base interactions energy: -1936.311 where: short stacking energy: -831.363 Base-Backbone interact. energy: -4.341 local terms energy: -930.036995 where: bonds (distance) C4'-P energy: -173.757 bonds (distance) P-C4' energy: -168.507 flat angles C4'-P-C4' energy: -207.809 flat angles P-C4'-P energy: -124.132 tors. eta vs tors. theta energy: -255.831 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2779.440456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.440456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.892132 (E_RNA) where: Base-Base interactions energy: -1875.972 where: short stacking energy: -790.407 Base-Backbone interact. energy: -5.898 local terms energy: -902.021905 where: bonds (distance) C4'-P energy: -152.736 bonds (distance) P-C4' energy: -163.878 flat angles C4'-P-C4' energy: -195.257 flat angles P-C4'-P energy: -125.012 tors. eta vs tors. theta energy: -265.139 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2532.093692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.093692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.491133 (E_RNA) where: Base-Base interactions energy: -1701.358 where: short stacking energy: -718.888 Base-Backbone interact. energy: 3.913 local terms energy: -839.045829 where: bonds (distance) C4'-P energy: -162.716 bonds (distance) P-C4' energy: -186.458 flat angles C4'-P-C4' energy: -182.518 flat angles P-C4'-P energy: -91.344 tors. eta vs tors. theta energy: -216.009 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2435.583627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.583627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.573620 (E_RNA) where: Base-Base interactions energy: -1661.572 where: short stacking energy: -666.235 Base-Backbone interact. energy: -3.314 local terms energy: -786.687325 where: bonds (distance) C4'-P energy: -167.456 bonds (distance) P-C4' energy: -157.914 flat angles C4'-P-C4' energy: -165.449 flat angles P-C4'-P energy: -103.242 tors. eta vs tors. theta energy: -192.625 Dist. restrs. and SS energy: 15.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2211.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.911498 (E_RNA) where: Base-Base interactions energy: -1469.487 where: short stacking energy: -587.584 Base-Backbone interact. energy: -7.027 local terms energy: -749.397949 where: bonds (distance) C4'-P energy: -149.009 bonds (distance) P-C4' energy: -180.046 flat angles C4'-P-C4' energy: -143.516 flat angles P-C4'-P energy: -105.476 tors. eta vs tors. theta energy: -171.351 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2103.344271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.344271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.326178 (E_RNA) where: Base-Base interactions energy: -1423.706 where: short stacking energy: -577.312 Base-Backbone interact. energy: -1.699 local terms energy: -695.920543 where: bonds (distance) C4'-P energy: -137.315 bonds (distance) P-C4' energy: -153.255 flat angles C4'-P-C4' energy: -153.396 flat angles P-C4'-P energy: -105.584 tors. eta vs tors. theta energy: -146.371 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1860.693081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.693081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.566741 (E_RNA) where: Base-Base interactions energy: -1306.487 where: short stacking energy: -499.204 Base-Backbone interact. energy: -3.392 local terms energy: -578.687982 where: bonds (distance) C4'-P energy: -102.171 bonds (distance) P-C4' energy: -133.669 flat angles C4'-P-C4' energy: -152.899 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -116.198 Dist. restrs. and SS energy: 27.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -3313.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3318.385966 (E_RNA) where: Base-Base interactions energy: -2319.142 where: short stacking energy: -911.453 Base-Backbone interact. energy: -2.110 local terms energy: -997.134054 where: bonds (distance) C4'-P energy: -180.949 bonds (distance) P-C4' energy: -188.612 flat angles C4'-P-C4' energy: -207.717 flat angles P-C4'-P energy: -122.860 tors. eta vs tors. theta energy: -296.996 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -3150.460875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.460875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.899330 (E_RNA) where: Base-Base interactions energy: -2154.215 where: short stacking energy: -882.152 Base-Backbone interact. energy: 1.361 local terms energy: -1001.045385 where: bonds (distance) C4'-P energy: -187.322 bonds (distance) P-C4' energy: -178.070 flat angles C4'-P-C4' energy: -201.365 flat angles P-C4'-P energy: -144.816 tors. eta vs tors. theta energy: -289.472 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -3020.903223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.903223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.707473 (E_RNA) where: Base-Base interactions energy: -2078.012 where: short stacking energy: -843.296 Base-Backbone interact. energy: -0.808 local terms energy: -947.887548 where: bonds (distance) C4'-P energy: -166.203 bonds (distance) P-C4' energy: -190.113 flat angles C4'-P-C4' energy: -192.410 flat angles P-C4'-P energy: -134.606 tors. eta vs tors. theta energy: -264.556 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2838.558130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.558130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.119333 (E_RNA) where: Base-Base interactions energy: -1925.088 where: short stacking energy: -815.291 Base-Backbone interact. energy: -3.672 local terms energy: -913.360173 where: bonds (distance) C4'-P energy: -176.133 bonds (distance) P-C4' energy: -152.880 flat angles C4'-P-C4' energy: -188.648 flat angles P-C4'-P energy: -131.005 tors. eta vs tors. theta energy: -264.694 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2782.493458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.493458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.803995 (E_RNA) where: Base-Base interactions energy: -1881.510 where: short stacking energy: -781.455 Base-Backbone interact. energy: -1.763 local terms energy: -904.530537 where: bonds (distance) C4'-P energy: -167.481 bonds (distance) P-C4' energy: -171.525 flat angles C4'-P-C4' energy: -190.334 flat angles P-C4'-P energy: -114.741 tors. eta vs tors. theta energy: -260.450 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2475.448068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.448068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.623374 (E_RNA) where: Base-Base interactions energy: -1673.366 where: short stacking energy: -691.801 Base-Backbone interact. energy: 0.676 local terms energy: -809.933696 where: bonds (distance) C4'-P energy: -158.559 bonds (distance) P-C4' energy: -160.011 flat angles C4'-P-C4' energy: -172.415 flat angles P-C4'-P energy: -117.216 tors. eta vs tors. theta energy: -201.732 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2438.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.055909 (E_RNA) where: Base-Base interactions energy: -1679.246 where: short stacking energy: -667.867 Base-Backbone interact. energy: 0.862 local terms energy: -768.671475 where: bonds (distance) C4'-P energy: -151.125 bonds (distance) P-C4' energy: -141.111 flat angles C4'-P-C4' energy: -165.108 flat angles P-C4'-P energy: -122.549 tors. eta vs tors. theta energy: -188.779 Dist. restrs. and SS energy: 8.483 (S_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: 238 Temperature: 1.250000 Total energy: -2317.386678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.386678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.183271 (E_RNA) where: Base-Base interactions energy: -1552.726 where: short stacking energy: -662.573 Base-Backbone interact. energy: 3.506 local terms energy: -778.963798 where: bonds (distance) C4'-P energy: -144.339 bonds (distance) P-C4' energy: -156.840 flat angles C4'-P-C4' energy: -172.857 flat angles P-C4'-P energy: -113.133 tors. eta vs tors. theta energy: -191.794 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2101.226064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.023267 (E_RNA) where: Base-Base interactions energy: -1457.302 where: short stacking energy: -601.672 Base-Backbone interact. energy: -3.255 local terms energy: -666.466404 where: bonds (distance) C4'-P energy: -134.006 bonds (distance) P-C4' energy: -134.845 flat angles C4'-P-C4' energy: -134.812 flat angles P-C4'-P energy: -88.629 tors. eta vs tors. theta energy: -174.173 Dist. restrs. and SS energy: 25.797 (S_DIST_RNA) chem. 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: -1906.922439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.922439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.782346 (E_RNA) where: Base-Base interactions energy: -1298.356 where: short stacking energy: -500.783 Base-Backbone interact. energy: -1.886 local terms energy: -634.540412 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -129.837 flat angles C4'-P-C4' energy: -155.313 flat angles P-C4'-P energy: -79.320 tors. eta vs tors. theta energy: -140.355 Dist. restrs. and SS energy: 27.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3297.731977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.731977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3302.503801 (E_RNA) where: Base-Base interactions energy: -2302.825 where: short stacking energy: -932.544 Base-Backbone interact. energy: -2.294 local terms energy: -997.385103 where: bonds (distance) C4'-P energy: -171.738 bonds (distance) P-C4' energy: -181.274 flat angles C4'-P-C4' energy: -218.623 flat angles P-C4'-P energy: -144.534 tors. eta vs tors. theta energy: -281.216 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -3207.661985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.661985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3209.668947 (E_RNA) where: Base-Base interactions energy: -2239.857 where: short stacking energy: -925.755 Base-Backbone interact. energy: -3.946 local terms energy: -965.865373 where: bonds (distance) C4'-P energy: -180.634 bonds (distance) P-C4' energy: -163.445 flat angles C4'-P-C4' energy: -199.608 flat angles P-C4'-P energy: -128.267 tors. eta vs tors. theta energy: -293.911 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -3004.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.391429 (E_RNA) where: Base-Base interactions energy: -2069.043 where: short stacking energy: -870.950 Base-Backbone interact. energy: -6.038 local terms energy: -933.310622 where: bonds (distance) C4'-P energy: -170.793 bonds (distance) P-C4' energy: -172.553 flat angles C4'-P-C4' energy: -193.426 flat angles P-C4'-P energy: -130.343 tors. eta vs tors. theta energy: -266.196 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2866.372381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.372381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.026603 (E_RNA) where: Base-Base interactions energy: -1947.840 where: short stacking energy: -791.276 Base-Backbone interact. energy: -4.765 local terms energy: -917.422239 where: bonds (distance) C4'-P energy: -175.956 bonds (distance) P-C4' energy: -169.094 flat angles C4'-P-C4' energy: -197.942 flat angles P-C4'-P energy: -125.940 tors. eta vs tors. theta energy: -248.489 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2745.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.477112 (E_RNA) where: Base-Base interactions energy: -1901.234 where: short stacking energy: -793.248 Base-Backbone interact. energy: 5.047 local terms energy: -852.290625 where: bonds (distance) C4'-P energy: -173.478 bonds (distance) P-C4' energy: -128.925 flat angles C4'-P-C4' energy: -183.245 flat angles P-C4'-P energy: -128.385 tors. eta vs tors. theta energy: -238.259 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2578.579903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.579903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.049005 (E_RNA) where: Base-Base interactions energy: -1772.997 where: short stacking energy: -741.071 Base-Backbone interact. energy: 0.063 local terms energy: -810.114778 where: bonds (distance) C4'-P energy: -157.804 bonds (distance) P-C4' energy: -140.850 flat angles C4'-P-C4' energy: -177.609 flat angles P-C4'-P energy: -112.005 tors. eta vs tors. theta energy: -221.847 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2402.556906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.556906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.673976 (E_RNA) where: Base-Base interactions energy: -1662.453 where: short stacking energy: -696.347 Base-Backbone interact. energy: -1.155 local terms energy: -758.065953 where: bonds (distance) C4'-P energy: -150.876 bonds (distance) P-C4' energy: -157.165 flat angles C4'-P-C4' energy: -158.203 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -205.348 Dist. restrs. and SS energy: 19.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2289.612985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.612985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.170740 (E_RNA) where: Base-Base interactions energy: -1582.566 where: short stacking energy: -613.676 Base-Backbone interact. energy: 3.194 local terms energy: -720.798659 where: bonds (distance) C4'-P energy: -136.532 bonds (distance) P-C4' energy: -147.459 flat angles C4'-P-C4' energy: -165.605 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -176.148 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2043.173671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.173671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.840953 (E_RNA) where: Base-Base interactions energy: -1410.907 where: short stacking energy: -572.114 Base-Backbone interact. energy: 1.432 local terms energy: -662.365718 where: bonds (distance) C4'-P energy: -136.756 bonds (distance) P-C4' energy: -134.280 flat angles C4'-P-C4' energy: -137.790 flat angles P-C4'-P energy: -105.175 tors. eta vs tors. theta energy: -148.364 Dist. restrs. and SS energy: 28.667 (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: 239 Temperature: 1.350000 Total energy: -1839.135122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.135122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.432491 (E_RNA) where: Base-Base interactions energy: -1228.427 where: short stacking energy: -478.824 Base-Backbone interact. energy: 5.597 local terms energy: -660.602562 where: bonds (distance) C4'-P energy: -137.356 bonds (distance) P-C4' energy: -154.457 flat angles C4'-P-C4' energy: -144.114 flat angles P-C4'-P energy: -97.403 tors. eta vs tors. theta energy: -127.272 Dist. restrs. and SS energy: 44.297 (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: 240 Temperature: 0.900000 Total energy: -3234.607375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.607375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3238.311368 (E_RNA) where: Base-Base interactions energy: -2238.081 where: short stacking energy: -896.139 Base-Backbone interact. energy: -2.222 local terms energy: -998.008216 where: bonds (distance) C4'-P energy: -181.038 bonds (distance) P-C4' energy: -179.492 flat angles C4'-P-C4' energy: -215.994 flat angles P-C4'-P energy: -131.678 tors. eta vs tors. theta energy: -289.806 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -3224.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3227.389206 (E_RNA) where: Base-Base interactions energy: -2253.648 where: short stacking energy: -924.660 Base-Backbone interact. energy: 6.924 local terms energy: -980.665551 where: bonds (distance) C4'-P energy: -174.973 bonds (distance) P-C4' energy: -162.576 flat angles C4'-P-C4' energy: -210.243 flat angles P-C4'-P energy: -145.812 tors. eta vs tors. theta energy: -287.061 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2994.064715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.079772 (E_RNA) where: Base-Base interactions energy: -2058.002 where: short stacking energy: -837.577 Base-Backbone interact. energy: -2.096 local terms energy: -936.981788 where: bonds (distance) C4'-P energy: -161.046 bonds (distance) P-C4' energy: -173.741 flat angles C4'-P-C4' energy: -205.550 flat angles P-C4'-P energy: -121.281 tors. eta vs tors. theta energy: -275.363 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2885.995334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.995334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.039074 (E_RNA) where: Base-Base interactions energy: -1977.728 where: short stacking energy: -812.544 Base-Backbone interact. energy: 5.425 local terms energy: -916.736083 where: bonds (distance) C4'-P energy: -167.429 bonds (distance) P-C4' energy: -168.399 flat angles C4'-P-C4' energy: -189.498 flat angles P-C4'-P energy: -126.953 tors. eta vs tors. theta energy: -264.458 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2784.771315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.964387 (E_RNA) where: Base-Base interactions energy: -1902.227 where: short stacking energy: -770.924 Base-Backbone interact. energy: -3.638 local terms energy: -883.099178 where: bonds (distance) C4'-P energy: -162.363 bonds (distance) P-C4' energy: -166.768 flat angles C4'-P-C4' energy: -178.158 flat angles P-C4'-P energy: -120.172 tors. eta vs tors. theta energy: -255.639 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2590.510517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.510517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.024060 (E_RNA) where: Base-Base interactions energy: -1721.238 where: short stacking energy: -724.620 Base-Backbone interact. energy: 2.056 local terms energy: -876.841630 where: bonds (distance) C4'-P energy: -149.385 bonds (distance) P-C4' energy: -183.707 flat angles C4'-P-C4' energy: -185.832 flat angles P-C4'-P energy: -131.661 tors. eta vs tors. theta energy: -226.256 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2431.074603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.074603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.332925 (E_RNA) where: Base-Base interactions energy: -1655.251 where: short stacking energy: -675.784 Base-Backbone interact. energy: -0.652 local terms energy: -786.429450 where: bonds (distance) C4'-P energy: -162.072 bonds (distance) P-C4' energy: -157.515 flat angles C4'-P-C4' energy: -178.551 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -189.632 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2325.060662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.060662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.426504 (E_RNA) where: Base-Base interactions energy: -1551.650 where: short stacking energy: -613.109 Base-Backbone interact. energy: 1.342 local terms energy: -781.118362 where: bonds (distance) C4'-P energy: -163.309 bonds (distance) P-C4' energy: -155.866 flat angles C4'-P-C4' energy: -166.861 flat angles P-C4'-P energy: -109.100 tors. eta vs tors. theta energy: -185.983 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2114.399010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.399010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.843408 (E_RNA) where: Base-Base interactions energy: -1445.612 where: short stacking energy: -563.429 Base-Backbone interact. energy: 2.332 local terms energy: -693.562765 where: bonds (distance) C4'-P energy: -129.385 bonds (distance) P-C4' energy: -144.487 flat angles C4'-P-C4' energy: -162.382 flat angles P-C4'-P energy: -83.017 tors. eta vs tors. theta energy: -174.291 Dist. restrs. and SS energy: 22.444 (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: 240 Temperature: 1.350000 Total energy: -1917.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.103834 (E_RNA) where: Base-Base interactions energy: -1317.321 where: short stacking energy: -513.192 Base-Backbone interact. energy: -4.368 local terms energy: -637.414433 where: bonds (distance) C4'-P energy: -109.276 bonds (distance) P-C4' energy: -157.464 flat angles C4'-P-C4' energy: -146.325 flat angles P-C4'-P energy: -86.540 tors. eta vs tors. theta energy: -137.809 Dist. restrs. and SS energy: 41.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -3228.092935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.092935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3232.632902 (E_RNA) where: Base-Base interactions energy: -2218.750 where: short stacking energy: -899.167 Base-Backbone interact. energy: -3.553 local terms energy: -1010.329315 where: bonds (distance) C4'-P energy: -163.709 bonds (distance) P-C4' energy: -185.025 flat angles C4'-P-C4' energy: -213.424 flat angles P-C4'-P energy: -148.319 tors. eta vs tors. theta energy: -299.853 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -3202.212626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.212626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.279416 (E_RNA) where: Base-Base interactions energy: -2231.268 where: short stacking energy: -888.223 Base-Backbone interact. energy: -1.238 local terms energy: -974.772926 where: bonds (distance) C4'-P energy: -170.444 bonds (distance) P-C4' energy: -181.420 flat angles C4'-P-C4' energy: -205.219 flat angles P-C4'-P energy: -138.270 tors. eta vs tors. theta energy: -279.421 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -3015.795006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.795006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.593996 (E_RNA) where: Base-Base interactions energy: -2085.818 where: short stacking energy: -834.139 Base-Backbone interact. energy: -0.396 local terms energy: -935.379634 where: bonds (distance) C4'-P energy: -161.942 bonds (distance) P-C4' energy: -161.594 flat angles C4'-P-C4' energy: -199.784 flat angles P-C4'-P energy: -133.916 tors. eta vs tors. theta energy: -278.143 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2890.727227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.727227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.647644 (E_RNA) where: Base-Base interactions energy: -2011.778 where: short stacking energy: -851.432 Base-Backbone interact. energy: -3.944 local terms energy: -877.925748 where: bonds (distance) C4'-P energy: -165.145 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -186.789 flat angles P-C4'-P energy: -131.938 tors. eta vs tors. theta energy: -259.373 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2819.478649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.478649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.462751 (E_RNA) where: Base-Base interactions energy: -1913.847 where: short stacking energy: -805.171 Base-Backbone interact. energy: 0.968 local terms energy: -909.583636 where: bonds (distance) C4'-P energy: -165.889 bonds (distance) P-C4' energy: -152.742 flat angles C4'-P-C4' energy: -198.957 flat angles P-C4'-P energy: -128.376 tors. eta vs tors. theta energy: -263.619 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2578.311210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.311210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.594231 (E_RNA) where: Base-Base interactions energy: -1751.793 where: short stacking energy: -732.338 Base-Backbone interact. energy: -5.119 local terms energy: -825.681721 where: bonds (distance) C4'-P energy: -123.304 bonds (distance) P-C4' energy: -163.848 flat angles C4'-P-C4' energy: -189.374 flat angles P-C4'-P energy: -109.268 tors. eta vs tors. theta energy: -239.888 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2478.531127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.531127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.748554 (E_RNA) where: Base-Base interactions energy: -1683.736 where: short stacking energy: -707.833 Base-Backbone interact. energy: 0.622 local terms energy: -803.634819 where: bonds (distance) C4'-P energy: -164.717 bonds (distance) P-C4' energy: -156.960 flat angles C4'-P-C4' energy: -181.436 flat angles P-C4'-P energy: -104.484 tors. eta vs tors. theta energy: -196.037 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2332.506846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.506846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.105329 (E_RNA) where: Base-Base interactions energy: -1575.600 where: short stacking energy: -646.174 Base-Backbone interact. energy: -2.382 local terms energy: -766.123251 where: bonds (distance) C4'-P energy: -148.357 bonds (distance) P-C4' energy: -149.732 flat angles C4'-P-C4' energy: -191.605 flat angles P-C4'-P energy: -86.097 tors. eta vs tors. theta energy: -190.333 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2103.348414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.348414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.388997 (E_RNA) where: Base-Base interactions energy: -1413.887 where: short stacking energy: -567.012 Base-Backbone interact. energy: -3.464 local terms energy: -705.037491 where: bonds (distance) C4'-P energy: -144.547 bonds (distance) P-C4' energy: -144.341 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -100.930 tors. eta vs tors. theta energy: -166.491 Dist. restrs. and SS energy: 19.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1842.461203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.461203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.332775 (E_RNA) where: Base-Base interactions energy: -1271.704 where: short stacking energy: -500.457 Base-Backbone interact. energy: -2.415 local terms energy: -605.214485 where: bonds (distance) C4'-P energy: -130.863 bonds (distance) P-C4' energy: -126.645 flat angles C4'-P-C4' energy: -146.053 flat angles P-C4'-P energy: -95.619 tors. eta vs tors. theta energy: -106.034 Dist. restrs. and SS energy: 36.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -3279.389673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.389673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.921844 (E_RNA) where: Base-Base interactions energy: -2326.793 where: short stacking energy: -938.071 Base-Backbone interact. energy: -0.386 local terms energy: -959.743243 where: bonds (distance) C4'-P energy: -168.080 bonds (distance) P-C4' energy: -179.507 flat angles C4'-P-C4' energy: -203.530 flat angles P-C4'-P energy: -125.483 tors. eta vs tors. theta energy: -283.143 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -3125.865421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.865421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.340243 (E_RNA) where: Base-Base interactions energy: -2189.045 where: short stacking energy: -883.828 Base-Backbone interact. energy: -1.693 local terms energy: -938.601409 where: bonds (distance) C4'-P energy: -174.495 bonds (distance) P-C4' energy: -158.719 flat angles C4'-P-C4' energy: -194.545 flat angles P-C4'-P energy: -123.428 tors. eta vs tors. theta energy: -287.415 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -3033.522662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.522662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.825740 (E_RNA) where: Base-Base interactions energy: -2117.243 where: short stacking energy: -886.149 Base-Backbone interact. energy: -5.111 local terms energy: -914.471943 where: bonds (distance) C4'-P energy: -176.319 bonds (distance) P-C4' energy: -167.910 flat angles C4'-P-C4' energy: -184.963 flat angles P-C4'-P energy: -124.023 tors. eta vs tors. theta energy: -261.256 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2902.206944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.206944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.140135 (E_RNA) where: Base-Base interactions energy: -2017.503 where: short stacking energy: -823.232 Base-Backbone interact. energy: -2.625 local terms energy: -885.011764 where: bonds (distance) C4'-P energy: -157.830 bonds (distance) P-C4' energy: -154.227 flat angles C4'-P-C4' energy: -195.981 flat angles P-C4'-P energy: -121.283 tors. eta vs tors. theta energy: -255.691 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2717.649529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.649529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.379175 (E_RNA) where: Base-Base interactions energy: -1846.666 where: short stacking energy: -765.153 Base-Backbone interact. energy: -3.521 local terms energy: -871.192413 where: bonds (distance) C4'-P energy: -148.467 bonds (distance) P-C4' energy: -178.131 flat angles C4'-P-C4' energy: -187.921 flat angles P-C4'-P energy: -116.726 tors. eta vs tors. theta energy: -239.947 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2572.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.942242 (E_RNA) where: Base-Base interactions energy: -1737.574 where: short stacking energy: -696.145 Base-Backbone interact. energy: -2.175 local terms energy: -837.193387 where: bonds (distance) C4'-P energy: -163.816 bonds (distance) P-C4' energy: -154.881 flat angles C4'-P-C4' energy: -190.145 flat angles P-C4'-P energy: -111.091 tors. eta vs tors. theta energy: -217.261 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2428.059185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.059185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.201338 (E_RNA) where: Base-Base interactions energy: -1671.809 where: short stacking energy: -684.018 Base-Backbone interact. energy: 2.623 local terms energy: -768.015104 where: bonds (distance) C4'-P energy: -155.472 bonds (distance) P-C4' energy: -154.892 flat angles C4'-P-C4' energy: -144.668 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -203.389 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2315.124418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.108587 (E_RNA) where: Base-Base interactions energy: -1549.462 where: short stacking energy: -645.865 Base-Backbone interact. energy: -3.813 local terms energy: -766.833739 where: bonds (distance) C4'-P energy: -157.312 bonds (distance) P-C4' energy: -124.521 flat angles C4'-P-C4' energy: -175.996 flat angles P-C4'-P energy: -100.740 tors. eta vs tors. theta energy: -208.265 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2171.593549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.593549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.390330 (E_RNA) where: Base-Base interactions energy: -1519.741 where: short stacking energy: -598.735 Base-Backbone interact. energy: -2.685 local terms energy: -660.963665 where: bonds (distance) C4'-P energy: -143.824 bonds (distance) P-C4' energy: -135.191 flat angles C4'-P-C4' energy: -145.023 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -150.550 Dist. restrs. and SS energy: 11.797 (S_DIST_RNA) chem. 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: -1788.007562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.007562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.410988 (E_RNA) where: Base-Base interactions energy: -1225.119 where: short stacking energy: -471.990 Base-Backbone interact. energy: -1.232 local terms energy: -594.059625 where: bonds (distance) C4'-P energy: -126.876 bonds (distance) P-C4' energy: -132.464 flat angles C4'-P-C4' energy: -133.105 flat angles P-C4'-P energy: -98.000 tors. eta vs tors. theta energy: -103.614 Dist. restrs. and SS energy: 32.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -3266.592287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.592287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.532961 (E_RNA) where: Base-Base interactions energy: -2282.726 where: short stacking energy: -911.672 Base-Backbone interact. energy: -1.715 local terms energy: -988.092197 where: bonds (distance) C4'-P energy: -189.736 bonds (distance) P-C4' energy: -172.080 flat angles C4'-P-C4' energy: -209.296 flat angles P-C4'-P energy: -123.338 tors. eta vs tors. theta energy: -293.643 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -3165.481795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.481795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.711497 (E_RNA) where: Base-Base interactions energy: -2192.470 where: short stacking energy: -882.751 Base-Backbone interact. energy: -1.868 local terms energy: -974.373209 where: bonds (distance) C4'-P energy: -173.474 bonds (distance) P-C4' energy: -177.430 flat angles C4'-P-C4' energy: -199.847 flat angles P-C4'-P energy: -134.025 tors. eta vs tors. theta energy: -289.597 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -3090.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.654550 (E_RNA) where: Base-Base interactions energy: -2119.690 where: short stacking energy: -882.715 Base-Backbone interact. energy: -3.131 local terms energy: -971.833568 where: bonds (distance) C4'-P energy: -170.648 bonds (distance) P-C4' energy: -176.125 flat angles C4'-P-C4' energy: -215.960 flat angles P-C4'-P energy: -147.400 tors. eta vs tors. theta energy: -261.701 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2859.064836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.064836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.558476 (E_RNA) where: Base-Base interactions energy: -2003.613 where: short stacking energy: -815.832 Base-Backbone interact. energy: -0.447 local terms energy: -859.498085 where: bonds (distance) C4'-P energy: -159.356 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -176.497 flat angles P-C4'-P energy: -125.379 tors. eta vs tors. theta energy: -258.515 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2714.924645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.924645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.586069 (E_RNA) where: Base-Base interactions energy: -1875.902 where: short stacking energy: -808.873 Base-Backbone interact. energy: 0.438 local terms energy: -846.121664 where: bonds (distance) C4'-P energy: -155.221 bonds (distance) P-C4' energy: -149.633 flat angles C4'-P-C4' energy: -187.626 flat angles P-C4'-P energy: -114.318 tors. eta vs tors. theta energy: -239.324 Dist. restrs. and SS energy: 6.661 (S_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: -2632.724017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.724017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.663163 (E_RNA) where: Base-Base interactions energy: -1780.043 where: short stacking energy: -737.362 Base-Backbone interact. energy: -2.226 local terms energy: -856.394224 where: bonds (distance) C4'-P energy: -155.107 bonds (distance) P-C4' energy: -154.823 flat angles C4'-P-C4' energy: -180.413 flat angles P-C4'-P energy: -123.605 tors. eta vs tors. theta energy: -242.446 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2449.311812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.311812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.361032 (E_RNA) where: Base-Base interactions energy: -1667.685 where: short stacking energy: -662.567 Base-Backbone interact. energy: -2.807 local terms energy: -787.869397 where: bonds (distance) C4'-P energy: -148.409 bonds (distance) P-C4' energy: -151.494 flat angles C4'-P-C4' energy: -186.039 flat angles P-C4'-P energy: -100.569 tors. eta vs tors. theta energy: -201.359 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2354.003829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.003829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.408978 (E_RNA) where: Base-Base interactions energy: -1612.792 where: short stacking energy: -667.925 Base-Backbone interact. energy: 2.239 local terms energy: -749.855422 where: bonds (distance) C4'-P energy: -131.959 bonds (distance) P-C4' energy: -158.435 flat angles C4'-P-C4' energy: -157.492 flat angles P-C4'-P energy: -109.987 tors. eta vs tors. theta energy: -191.982 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2096.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.245488 (E_RNA) where: Base-Base interactions energy: -1421.782 where: short stacking energy: -575.494 Base-Backbone interact. energy: -2.574 local terms energy: -687.889215 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -139.167 flat angles C4'-P-C4' energy: -155.238 flat angles P-C4'-P energy: -86.966 tors. eta vs tors. theta energy: -165.588 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1854.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.055154 (E_RNA) where: Base-Base interactions energy: -1236.192 where: short stacking energy: -492.057 Base-Backbone interact. energy: 6.101 local terms energy: -653.964079 where: bonds (distance) C4'-P energy: -134.578 bonds (distance) P-C4' energy: -148.951 flat angles C4'-P-C4' energy: -159.624 flat angles P-C4'-P energy: -98.811 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 30.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -3261.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.249437 (E_RNA) where: Base-Base interactions energy: -2261.600 where: short stacking energy: -924.974 Base-Backbone interact. energy: -3.918 local terms energy: -1000.731915 where: bonds (distance) C4'-P energy: -191.132 bonds (distance) P-C4' energy: -164.173 flat angles C4'-P-C4' energy: -205.349 flat angles P-C4'-P energy: -140.709 tors. eta vs tors. theta energy: -299.369 Dist. restrs. and SS energy: 4.775 (S_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: -3152.821166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.821166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.295336 (E_RNA) where: Base-Base interactions energy: -2191.171 where: short stacking energy: -919.566 Base-Backbone interact. energy: 1.642 local terms energy: -966.767108 where: bonds (distance) C4'-P energy: -187.483 bonds (distance) P-C4' energy: -148.805 flat angles C4'-P-C4' energy: -195.004 flat angles P-C4'-P energy: -146.821 tors. eta vs tors. theta energy: -288.655 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -3025.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.657487 (E_RNA) where: Base-Base interactions energy: -2070.647 where: short stacking energy: -852.681 Base-Backbone interact. energy: -3.098 local terms energy: -956.912545 where: bonds (distance) C4'-P energy: -175.283 bonds (distance) P-C4' energy: -177.413 flat angles C4'-P-C4' energy: -191.765 flat angles P-C4'-P energy: -139.080 tors. eta vs tors. theta energy: -273.371 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2878.621702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.621702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.672976 (E_RNA) where: Base-Base interactions energy: -1966.873 where: short stacking energy: -797.644 Base-Backbone interact. energy: -4.048 local terms energy: -910.751352 where: bonds (distance) C4'-P energy: -156.008 bonds (distance) P-C4' energy: -166.144 flat angles C4'-P-C4' energy: -193.137 flat angles P-C4'-P energy: -133.041 tors. eta vs tors. theta energy: -262.421 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2736.351146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.351146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.316921 (E_RNA) where: Base-Base interactions energy: -1901.379 where: short stacking energy: -766.769 Base-Backbone interact. energy: -3.410 local terms energy: -836.528167 where: bonds (distance) C4'-P energy: -147.988 bonds (distance) P-C4' energy: -157.738 flat angles C4'-P-C4' energy: -190.117 flat angles P-C4'-P energy: -113.394 tors. eta vs tors. theta energy: -227.292 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2568.481415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.481415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.878096 (E_RNA) where: Base-Base interactions energy: -1758.722 where: short stacking energy: -740.900 Base-Backbone interact. energy: 0.655 local terms energy: -815.811141 where: bonds (distance) C4'-P energy: -151.011 bonds (distance) P-C4' energy: -136.028 flat angles C4'-P-C4' energy: -192.125 flat angles P-C4'-P energy: -110.993 tors. eta vs tors. theta energy: -225.654 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2480.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.380986 (E_RNA) where: Base-Base interactions energy: -1715.676 where: short stacking energy: -724.470 Base-Backbone interact. energy: 10.517 local terms energy: -791.221778 where: bonds (distance) C4'-P energy: -150.915 bonds (distance) P-C4' energy: -149.844 flat angles C4'-P-C4' energy: -172.805 flat angles P-C4'-P energy: -104.346 tors. eta vs tors. theta energy: -213.311 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2332.441387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.441387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.534556 (E_RNA) where: Base-Base interactions energy: -1563.707 where: short stacking energy: -632.564 Base-Backbone interact. energy: -6.563 local terms energy: -767.264395 where: bonds (distance) C4'-P energy: -130.533 bonds (distance) P-C4' energy: -161.208 flat angles C4'-P-C4' energy: -169.795 flat angles P-C4'-P energy: -110.613 tors. eta vs tors. theta energy: -195.115 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2138.597009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.597009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.458430 (E_RNA) where: Base-Base interactions energy: -1430.895 where: short stacking energy: -581.386 Base-Backbone interact. energy: -1.118 local terms energy: -720.444950 where: bonds (distance) C4'-P energy: -124.509 bonds (distance) P-C4' energy: -144.148 flat angles C4'-P-C4' energy: -164.730 flat angles P-C4'-P energy: -104.207 tors. eta vs tors. theta energy: -182.851 Dist. restrs. and SS energy: 13.861 (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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1844.763511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.763511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.496835 (E_RNA) where: Base-Base interactions energy: -1237.937 where: short stacking energy: -481.696 Base-Backbone interact. energy: 4.020 local terms energy: -638.579251 where: bonds (distance) C4'-P energy: -141.224 bonds (distance) P-C4' energy: -164.674 flat angles C4'-P-C4' energy: -139.203 flat angles P-C4'-P energy: -69.826 tors. eta vs tors. theta energy: -123.653 Dist. restrs. and SS energy: 27.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -3265.812624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.812624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.362319 (E_RNA) where: Base-Base interactions energy: -2261.109 where: short stacking energy: -938.913 Base-Backbone interact. energy: -1.020 local terms energy: -1008.232666 where: bonds (distance) C4'-P energy: -176.468 bonds (distance) P-C4' energy: -191.853 flat angles C4'-P-C4' energy: -211.120 flat angles P-C4'-P energy: -136.984 tors. eta vs tors. theta energy: -291.808 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -3161.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.295292 (E_RNA) where: Base-Base interactions energy: -2182.601 where: short stacking energy: -886.076 Base-Backbone interact. energy: 1.695 local terms energy: -983.389842 where: bonds (distance) C4'-P energy: -192.665 bonds (distance) P-C4' energy: -175.342 flat angles C4'-P-C4' energy: -206.726 flat angles P-C4'-P energy: -121.162 tors. eta vs tors. theta energy: -287.495 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -3080.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.136597 (E_RNA) where: Base-Base interactions energy: -2145.271 where: short stacking energy: -890.722 Base-Backbone interact. energy: -0.950 local terms energy: -938.915889 where: bonds (distance) C4'-P energy: -166.638 bonds (distance) P-C4' energy: -164.727 flat angles C4'-P-C4' energy: -205.897 flat angles P-C4'-P energy: -134.467 tors. eta vs tors. theta energy: -267.186 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2917.862099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.862099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.818297 (E_RNA) where: Base-Base interactions energy: -2012.146 where: short stacking energy: -823.447 Base-Backbone interact. energy: -4.495 local terms energy: -905.177244 where: bonds (distance) C4'-P energy: -160.894 bonds (distance) P-C4' energy: -168.513 flat angles C4'-P-C4' energy: -198.949 flat angles P-C4'-P energy: -109.723 tors. eta vs tors. theta energy: -267.098 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2757.415744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.415744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.092827 (E_RNA) where: Base-Base interactions energy: -1874.904 where: short stacking energy: -787.658 Base-Backbone interact. energy: 3.808 local terms energy: -889.996769 where: bonds (distance) C4'-P energy: -165.834 bonds (distance) P-C4' energy: -173.907 flat angles C4'-P-C4' energy: -186.039 flat angles P-C4'-P energy: -105.868 tors. eta vs tors. theta energy: -258.349 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2620.054120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.054120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.808384 (E_RNA) where: Base-Base interactions energy: -1791.039 where: short stacking energy: -765.162 Base-Backbone interact. energy: -1.024 local terms energy: -831.745856 where: bonds (distance) C4'-P energy: -149.829 bonds (distance) P-C4' energy: -156.489 flat angles C4'-P-C4' energy: -169.918 flat angles P-C4'-P energy: -123.901 tors. eta vs tors. theta energy: -231.609 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2416.630091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.069126 (E_RNA) where: Base-Base interactions energy: -1651.287 where: short stacking energy: -675.580 Base-Backbone interact. energy: 7.909 local terms energy: -792.691084 where: bonds (distance) C4'-P energy: -150.107 bonds (distance) P-C4' energy: -167.109 flat angles C4'-P-C4' energy: -173.402 flat angles P-C4'-P energy: -110.580 tors. eta vs tors. theta energy: -191.493 Dist. restrs. and SS energy: 19.439 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2343.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.641444 (E_RNA) where: Base-Base interactions energy: -1580.598 where: short stacking energy: -644.919 Base-Backbone interact. energy: -0.731 local terms energy: -770.312618 where: bonds (distance) C4'-P energy: -157.801 bonds (distance) P-C4' energy: -161.502 flat angles C4'-P-C4' energy: -156.691 flat angles P-C4'-P energy: -107.575 tors. eta vs tors. theta energy: -186.744 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2140.839212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.839212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.399998 (E_RNA) where: Base-Base interactions energy: -1461.793 where: short stacking energy: -579.730 Base-Backbone interact. energy: 0.625 local terms energy: -696.232264 where: bonds (distance) C4'-P energy: -143.737 bonds (distance) P-C4' energy: -134.612 flat angles C4'-P-C4' energy: -167.560 flat angles P-C4'-P energy: -85.529 tors. eta vs tors. theta energy: -164.794 Dist. restrs. and SS energy: 16.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1881.292323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.292323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.106057 (E_RNA) where: Base-Base interactions energy: -1311.412 where: short stacking energy: -492.375 Base-Backbone interact. energy: 0.704 local terms energy: -594.398029 where: bonds (distance) C4'-P energy: -140.352 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -118.513 flat angles P-C4'-P energy: -94.592 tors. eta vs tors. theta energy: -117.884 Dist. restrs. and SS energy: 23.814 (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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -3285.021754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.021754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.987075 (E_RNA) where: Base-Base interactions energy: -2282.902 where: short stacking energy: -912.478 Base-Backbone interact. energy: -3.352 local terms energy: -1003.733541 where: bonds (distance) C4'-P energy: -183.732 bonds (distance) P-C4' energy: -188.272 flat angles C4'-P-C4' energy: -213.368 flat angles P-C4'-P energy: -136.950 tors. eta vs tors. theta energy: -281.411 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -3149.609258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.609258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.434559 (E_RNA) where: Base-Base interactions energy: -2188.435 where: short stacking energy: -901.440 Base-Backbone interact. energy: 0.104 local terms energy: -966.103139 where: bonds (distance) C4'-P energy: -174.576 bonds (distance) P-C4' energy: -182.266 flat angles C4'-P-C4' energy: -200.403 flat angles P-C4'-P energy: -121.172 tors. eta vs tors. theta energy: -287.688 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -3086.035581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.035581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.732248 (E_RNA) where: Base-Base interactions energy: -2114.512 where: short stacking energy: -892.558 Base-Backbone interact. energy: -3.159 local terms energy: -972.060980 where: bonds (distance) C4'-P energy: -169.112 bonds (distance) P-C4' energy: -164.969 flat angles C4'-P-C4' energy: -207.970 flat angles P-C4'-P energy: -148.364 tors. eta vs tors. theta energy: -281.646 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2905.576434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.905476 (E_RNA) where: Base-Base interactions energy: -1978.728 where: short stacking energy: -800.158 Base-Backbone interact. energy: -1.063 local terms energy: -929.114382 where: bonds (distance) C4'-P energy: -161.730 bonds (distance) P-C4' energy: -170.306 flat angles C4'-P-C4' energy: -197.803 flat angles P-C4'-P energy: -129.889 tors. eta vs tors. theta energy: -269.386 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2736.130787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.130787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.530012 (E_RNA) where: Base-Base interactions energy: -1837.390 where: short stacking energy: -782.565 Base-Backbone interact. energy: -2.108 local terms energy: -900.032224 where: bonds (distance) C4'-P energy: -166.527 bonds (distance) P-C4' energy: -165.331 flat angles C4'-P-C4' energy: -195.495 flat angles P-C4'-P energy: -117.876 tors. eta vs tors. theta energy: -254.803 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2622.956018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.956018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.460663 (E_RNA) where: Base-Base interactions energy: -1771.518 where: short stacking energy: -762.014 Base-Backbone interact. energy: 2.758 local terms energy: -860.700226 where: bonds (distance) C4'-P energy: -135.721 bonds (distance) P-C4' energy: -166.454 flat angles C4'-P-C4' energy: -167.660 flat angles P-C4'-P energy: -140.010 tors. eta vs tors. theta energy: -250.855 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2468.095622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.095622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.265968 (E_RNA) where: Base-Base interactions energy: -1695.116 where: short stacking energy: -704.318 Base-Backbone interact. energy: 1.110 local terms energy: -794.259870 where: bonds (distance) C4'-P energy: -142.516 bonds (distance) P-C4' energy: -153.701 flat angles C4'-P-C4' energy: -151.819 flat angles P-C4'-P energy: -114.903 tors. eta vs tors. theta energy: -231.321 Dist. restrs. and SS energy: 20.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2318.300703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.300703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.349227 (E_RNA) where: Base-Base interactions energy: -1577.732 where: short stacking energy: -605.826 Base-Backbone interact. energy: 5.163 local terms energy: -753.780257 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -164.312 flat angles C4'-P-C4' energy: -165.347 flat angles P-C4'-P energy: -95.140 tors. eta vs tors. theta energy: -190.986 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2015.794775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.794775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.822566 (E_RNA) where: Base-Base interactions energy: -1349.669 where: short stacking energy: -527.262 Base-Backbone interact. energy: -2.928 local terms energy: -678.225279 where: bonds (distance) C4'-P energy: -135.640 bonds (distance) P-C4' energy: -150.384 flat angles C4'-P-C4' energy: -156.978 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -151.229 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -2012.949097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.949097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.760986 (E_RNA) where: Base-Base interactions energy: -1356.645 where: short stacking energy: -567.653 Base-Backbone interact. energy: 1.703 local terms energy: -683.818567 where: bonds (distance) C4'-P energy: -148.623 bonds (distance) P-C4' energy: -153.056 flat angles C4'-P-C4' energy: -150.388 flat angles P-C4'-P energy: -100.983 tors. eta vs tors. theta energy: -130.769 Dist. restrs. and SS energy: 25.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -3278.789481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.789481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.864638 (E_RNA) where: Base-Base interactions energy: -2284.256 where: short stacking energy: -909.673 Base-Backbone interact. energy: -2.353 local terms energy: -996.255487 where: bonds (distance) C4'-P energy: -168.276 bonds (distance) P-C4' energy: -181.964 flat angles C4'-P-C4' energy: -210.969 flat angles P-C4'-P energy: -141.841 tors. eta vs tors. theta energy: -293.205 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -3198.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.665156 (E_RNA) where: Base-Base interactions energy: -2186.347 where: short stacking energy: -897.848 Base-Backbone interact. energy: -1.371 local terms energy: -1014.946780 where: bonds (distance) C4'-P energy: -172.899 bonds (distance) P-C4' energy: -180.560 flat angles C4'-P-C4' energy: -215.144 flat angles P-C4'-P energy: -144.666 tors. eta vs tors. theta energy: -301.677 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -3073.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.960997 (E_RNA) where: Base-Base interactions energy: -2115.456 where: short stacking energy: -869.839 Base-Backbone interact. energy: -2.785 local terms energy: -960.719631 where: bonds (distance) C4'-P energy: -178.258 bonds (distance) P-C4' energy: -167.890 flat angles C4'-P-C4' energy: -189.158 flat angles P-C4'-P energy: -143.068 tors. eta vs tors. theta energy: -282.345 Dist. restrs. and SS energy: 5.719 (S_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: 247 Temperature: 1.050000 Total energy: -2912.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.476149 (E_RNA) where: Base-Base interactions energy: -2013.141 where: short stacking energy: -830.025 Base-Backbone interact. energy: -2.020 local terms energy: -902.314997 where: bonds (distance) C4'-P energy: -160.132 bonds (distance) P-C4' energy: -167.993 flat angles C4'-P-C4' energy: -198.313 flat angles P-C4'-P energy: -116.012 tors. eta vs tors. theta energy: -259.866 Dist. restrs. and SS energy: 5.385 (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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2720.662323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.662323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.124681 (E_RNA) where: Base-Base interactions energy: -1865.773 where: short stacking energy: -791.445 Base-Backbone interact. energy: -0.751 local terms energy: -859.600731 where: bonds (distance) C4'-P energy: -137.595 bonds (distance) P-C4' energy: -165.398 flat angles C4'-P-C4' energy: -188.259 flat angles P-C4'-P energy: -123.990 tors. eta vs tors. theta energy: -244.359 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2615.132966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.132966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.613091 (E_RNA) where: Base-Base interactions energy: -1736.723 where: short stacking energy: -707.303 Base-Backbone interact. energy: -3.518 local terms energy: -878.371937 where: bonds (distance) C4'-P energy: -164.805 bonds (distance) P-C4' energy: -179.564 flat angles C4'-P-C4' energy: -184.197 flat angles P-C4'-P energy: -117.273 tors. eta vs tors. theta energy: -232.533 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2474.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.432647 (E_RNA) where: Base-Base interactions energy: -1731.876 where: short stacking energy: -704.895 Base-Backbone interact. energy: 2.255 local terms energy: -757.811467 where: bonds (distance) C4'-P energy: -131.307 bonds (distance) P-C4' energy: -155.360 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -123.320 tors. eta vs tors. theta energy: -193.792 Dist. restrs. and SS energy: 13.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2324.183720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.183720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.215452 (E_RNA) where: Base-Base interactions energy: -1619.234 where: short stacking energy: -635.366 Base-Backbone interact. energy: -0.574 local terms energy: -709.407050 where: bonds (distance) C4'-P energy: -139.190 bonds (distance) P-C4' energy: -149.042 flat angles C4'-P-C4' energy: -146.267 flat angles P-C4'-P energy: -90.580 tors. eta vs tors. theta energy: -184.328 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1981.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.484066 (E_RNA) where: Base-Base interactions energy: -1365.906 where: short stacking energy: -539.521 Base-Backbone interact. energy: 3.160 local terms energy: -640.737833 where: bonds (distance) C4'-P energy: -135.267 bonds (distance) P-C4' energy: -113.248 flat angles C4'-P-C4' energy: -139.099 flat angles P-C4'-P energy: -100.706 tors. eta vs tors. theta energy: -152.418 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1957.807187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.807187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.210131 (E_RNA) where: Base-Base interactions energy: -1290.205 where: short stacking energy: -498.237 Base-Backbone interact. energy: 0.053 local terms energy: -686.058054 where: bonds (distance) C4'-P energy: -158.957 bonds (distance) P-C4' energy: -155.561 flat angles C4'-P-C4' energy: -155.548 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -133.986 Dist. restrs. and SS energy: 18.403 (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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -3266.069313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.069313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.611854 (E_RNA) where: Base-Base interactions energy: -2291.545 where: short stacking energy: -907.446 Base-Backbone interact. energy: -3.587 local terms energy: -974.480051 where: bonds (distance) C4'-P energy: -169.982 bonds (distance) P-C4' energy: -171.530 flat angles C4'-P-C4' energy: -209.429 flat angles P-C4'-P energy: -132.506 tors. eta vs tors. theta energy: -291.033 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -3151.464234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.464234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.433010 (E_RNA) where: Base-Base interactions energy: -2177.435 where: short stacking energy: -905.565 Base-Backbone interact. energy: -3.792 local terms energy: -974.205326 where: bonds (distance) C4'-P energy: -169.909 bonds (distance) P-C4' energy: -156.617 flat angles C4'-P-C4' energy: -208.225 flat angles P-C4'-P energy: -144.237 tors. eta vs tors. theta energy: -295.216 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -3113.247140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.247140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.226166 (E_RNA) where: Base-Base interactions energy: -2165.509 where: short stacking energy: -897.941 Base-Backbone interact. energy: 1.193 local terms energy: -951.909545 where: bonds (distance) C4'-P energy: -175.413 bonds (distance) P-C4' energy: -171.748 flat angles C4'-P-C4' energy: -192.908 flat angles P-C4'-P energy: -139.561 tors. eta vs tors. theta energy: -272.280 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2951.454843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.454843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.024788 (E_RNA) where: Base-Base interactions energy: -2014.738 where: short stacking energy: -822.534 Base-Backbone interact. energy: 0.266 local terms energy: -939.552748 where: bonds (distance) C4'-P energy: -165.686 bonds (distance) P-C4' energy: -170.836 flat angles C4'-P-C4' energy: -207.317 flat angles P-C4'-P energy: -130.816 tors. eta vs tors. theta energy: -264.898 Dist. restrs. and SS energy: 2.570 (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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2730.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.709882 (E_RNA) where: Base-Base interactions energy: -1847.001 where: short stacking energy: -771.999 Base-Backbone interact. energy: -3.253 local terms energy: -886.455908 where: bonds (distance) C4'-P energy: -166.435 bonds (distance) P-C4' energy: -154.038 flat angles C4'-P-C4' energy: -182.682 flat angles P-C4'-P energy: -129.653 tors. eta vs tors. theta energy: -253.648 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2550.848081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.848081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.703265 (E_RNA) where: Base-Base interactions energy: -1735.658 where: short stacking energy: -735.809 Base-Backbone interact. energy: -1.648 local terms energy: -821.396778 where: bonds (distance) C4'-P energy: -140.107 bonds (distance) P-C4' energy: -161.024 flat angles C4'-P-C4' energy: -179.819 flat angles P-C4'-P energy: -116.812 tors. eta vs tors. theta energy: -223.636 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2430.053531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.053531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.655326 (E_RNA) where: Base-Base interactions energy: -1629.849 where: short stacking energy: -664.249 Base-Backbone interact. energy: -3.414 local terms energy: -800.392329 where: bonds (distance) C4'-P energy: -149.740 bonds (distance) P-C4' energy: -153.937 flat angles C4'-P-C4' energy: -176.580 flat angles P-C4'-P energy: -118.835 tors. eta vs tors. theta energy: -201.300 Dist. restrs. and SS energy: 3.602 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2401.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.246585 (E_RNA) where: Base-Base interactions energy: -1684.715 where: short stacking energy: -672.182 Base-Backbone interact. energy: 2.363 local terms energy: -727.893777 where: bonds (distance) C4'-P energy: -145.800 bonds (distance) P-C4' energy: -127.158 flat angles C4'-P-C4' energy: -168.302 flat angles P-C4'-P energy: -97.617 tors. eta vs tors. theta energy: -189.016 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2024.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.311784 (E_RNA) where: Base-Base interactions energy: -1366.508 where: short stacking energy: -543.822 Base-Backbone interact. energy: -3.697 local terms energy: -672.106943 where: bonds (distance) C4'-P energy: -138.075 bonds (distance) P-C4' energy: -141.793 flat angles C4'-P-C4' energy: -160.099 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -137.427 Dist. restrs. and SS energy: 17.458 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1948.491149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.491149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.724773 (E_RNA) where: Base-Base interactions energy: -1281.246 where: short stacking energy: -495.457 Base-Backbone interact. energy: 0.012 local terms energy: -696.490703 where: bonds (distance) C4'-P energy: -162.383 bonds (distance) P-C4' energy: -151.634 flat angles C4'-P-C4' energy: -148.748 flat angles P-C4'-P energy: -86.302 tors. eta vs tors. theta energy: -147.424 Dist. restrs. and SS energy: 29.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -3284.361702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.361702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.013796 (E_RNA) where: Base-Base interactions energy: -2300.577 where: short stacking energy: -901.318 Base-Backbone interact. energy: -2.800 local terms energy: -985.636500 where: bonds (distance) C4'-P energy: -177.816 bonds (distance) P-C4' energy: -172.685 flat angles C4'-P-C4' energy: -214.995 flat angles P-C4'-P energy: -133.445 tors. eta vs tors. theta energy: -286.695 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -3176.737923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.737923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.170432 (E_RNA) where: Base-Base interactions energy: -2201.723 where: short stacking energy: -932.855 Base-Backbone interact. energy: -1.982 local terms energy: -975.465405 where: bonds (distance) C4'-P energy: -173.389 bonds (distance) P-C4' energy: -170.539 flat angles C4'-P-C4' energy: -198.234 flat angles P-C4'-P energy: -148.968 tors. eta vs tors. theta energy: -284.337 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -3068.085653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.085653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.502070 (E_RNA) where: Base-Base interactions energy: -2134.471 where: short stacking energy: -845.154 Base-Backbone interact. energy: -1.234 local terms energy: -934.797265 where: bonds (distance) C4'-P energy: -145.487 bonds (distance) P-C4' energy: -169.939 flat angles C4'-P-C4' energy: -204.470 flat angles P-C4'-P energy: -136.298 tors. eta vs tors. theta energy: -278.604 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2934.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.342784 (E_RNA) where: Base-Base interactions energy: -2018.425 where: short stacking energy: -850.237 Base-Backbone interact. energy: -1.141 local terms energy: -917.776756 where: bonds (distance) C4'-P energy: -166.568 bonds (distance) P-C4' energy: -172.522 flat angles C4'-P-C4' energy: -187.095 flat angles P-C4'-P energy: -129.909 tors. eta vs tors. theta energy: -261.683 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2760.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.629433 (E_RNA) where: Base-Base interactions energy: -1880.011 where: short stacking energy: -781.996 Base-Backbone interact. energy: -0.864 local terms energy: -883.754793 where: bonds (distance) C4'-P energy: -141.672 bonds (distance) P-C4' energy: -174.802 flat angles C4'-P-C4' energy: -202.419 flat angles P-C4'-P energy: -118.667 tors. eta vs tors. theta energy: -246.195 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2531.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.833656 (E_RNA) where: Base-Base interactions energy: -1714.845 where: short stacking energy: -749.026 Base-Backbone interact. energy: 2.347 local terms energy: -826.335949 where: bonds (distance) C4'-P energy: -151.885 bonds (distance) P-C4' energy: -154.387 flat angles C4'-P-C4' energy: -182.644 flat angles P-C4'-P energy: -115.327 tors. eta vs tors. theta energy: -222.093 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2433.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.411621 (E_RNA) where: Base-Base interactions energy: -1652.674 where: short stacking energy: -677.480 Base-Backbone interact. energy: 0.963 local terms energy: -787.700706 where: bonds (distance) C4'-P energy: -146.663 bonds (distance) P-C4' energy: -149.557 flat angles C4'-P-C4' energy: -164.204 flat angles P-C4'-P energy: -112.145 tors. eta vs tors. theta energy: -215.131 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2362.595013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.595013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.568063 (E_RNA) where: Base-Base interactions energy: -1616.596 where: short stacking energy: -684.568 Base-Backbone interact. energy: -3.564 local terms energy: -755.408154 where: bonds (distance) C4'-P energy: -143.089 bonds (distance) P-C4' energy: -139.706 flat angles C4'-P-C4' energy: -161.757 flat angles P-C4'-P energy: -109.659 tors. eta vs tors. theta energy: -201.198 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2117.290322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.290322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.845374 (E_RNA) where: Base-Base interactions energy: -1499.105 where: short stacking energy: -558.357 Base-Backbone interact. energy: 1.305 local terms energy: -629.044767 where: bonds (distance) C4'-P energy: -137.771 bonds (distance) P-C4' energy: -134.443 flat angles C4'-P-C4' energy: -149.927 flat angles P-C4'-P energy: -74.510 tors. eta vs tors. theta energy: -132.393 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1966.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.682814 (E_RNA) where: Base-Base interactions energy: -1352.719 where: short stacking energy: -570.535 Base-Backbone interact. energy: -0.245 local terms energy: -647.718592 where: bonds (distance) C4'-P energy: -136.773 bonds (distance) P-C4' energy: -154.385 flat angles C4'-P-C4' energy: -135.598 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: -153.090 Dist. restrs. and SS energy: 34.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -3297.079942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.079942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.520855 (E_RNA) where: Base-Base interactions energy: -2273.049 where: short stacking energy: -905.685 Base-Backbone interact. energy: -4.634 local terms energy: -1022.837105 where: bonds (distance) C4'-P energy: -189.323 bonds (distance) P-C4' energy: -191.952 flat angles C4'-P-C4' energy: -196.000 flat angles P-C4'-P energy: -149.344 tors. eta vs tors. theta energy: -296.218 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -3135.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.077121 (E_RNA) where: Base-Base interactions energy: -2161.265 where: short stacking energy: -883.258 Base-Backbone interact. energy: -1.826 local terms energy: -979.986725 where: bonds (distance) C4'-P energy: -163.856 bonds (distance) P-C4' energy: -183.327 flat angles C4'-P-C4' energy: -217.134 flat angles P-C4'-P energy: -125.037 tors. eta vs tors. theta energy: -290.633 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -3079.435358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.435358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.766655 (E_RNA) where: Base-Base interactions energy: -2098.942 where: short stacking energy: -860.292 Base-Backbone interact. energy: -2.228 local terms energy: -980.597450 where: bonds (distance) C4'-P energy: -188.642 bonds (distance) P-C4' energy: -167.530 flat angles C4'-P-C4' energy: -208.262 flat angles P-C4'-P energy: -130.936 tors. eta vs tors. theta energy: -285.227 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2951.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.114118 (E_RNA) where: Base-Base interactions energy: -2039.040 where: short stacking energy: -838.164 Base-Backbone interact. energy: -2.877 local terms energy: -912.196436 where: bonds (distance) C4'-P energy: -165.582 bonds (distance) P-C4' energy: -174.813 flat angles C4'-P-C4' energy: -181.227 flat angles P-C4'-P energy: -128.826 tors. eta vs tors. theta energy: -261.749 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2738.008312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.008312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.257606 (E_RNA) where: Base-Base interactions energy: -1900.371 where: short stacking energy: -771.901 Base-Backbone interact. energy: -0.942 local terms energy: -840.944747 where: bonds (distance) C4'-P energy: -156.103 bonds (distance) P-C4' energy: -162.960 flat angles C4'-P-C4' energy: -173.637 flat angles P-C4'-P energy: -107.215 tors. eta vs tors. theta energy: -241.029 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2530.850969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.850969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.654714 (E_RNA) where: Base-Base interactions energy: -1691.371 where: short stacking energy: -707.665 Base-Backbone interact. energy: 3.673 local terms energy: -848.956588 where: bonds (distance) C4'-P energy: -140.699 bonds (distance) P-C4' energy: -163.231 flat angles C4'-P-C4' energy: -196.866 flat angles P-C4'-P energy: -120.832 tors. eta vs tors. theta energy: -227.329 Dist. restrs. and SS energy: 5.804 (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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2481.226975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.226975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.695535 (E_RNA) where: Base-Base interactions energy: -1682.342 where: short stacking energy: -691.804 Base-Backbone interact. energy: -0.384 local terms energy: -801.970147 where: bonds (distance) C4'-P energy: -164.304 bonds (distance) P-C4' energy: -144.606 flat angles C4'-P-C4' energy: -166.361 flat angles P-C4'-P energy: -104.136 tors. eta vs tors. theta energy: -222.563 Dist. restrs. and SS energy: 3.469 (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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2323.951559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.951559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.018695 (E_RNA) where: Base-Base interactions energy: -1557.333 where: short stacking energy: -620.766 Base-Backbone interact. energy: -4.744 local terms energy: -770.941297 where: bonds (distance) C4'-P energy: -164.127 bonds (distance) P-C4' energy: -149.125 flat angles C4'-P-C4' energy: -163.547 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -196.194 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2176.797311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.797311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.988452 (E_RNA) where: Base-Base interactions energy: -1500.395 where: short stacking energy: -599.572 Base-Backbone interact. energy: -1.092 local terms energy: -696.500785 where: bonds (distance) C4'-P energy: -128.250 bonds (distance) P-C4' energy: -145.658 flat angles C4'-P-C4' energy: -143.444 flat angles P-C4'-P energy: -101.171 tors. eta vs tors. theta energy: -177.979 Dist. restrs. and SS energy: 21.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1945.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.876033 (E_RNA) where: Base-Base interactions energy: -1302.816 where: short stacking energy: -514.269 Base-Backbone interact. energy: 0.503 local terms energy: -678.563068 where: bonds (distance) C4'-P energy: -148.044 bonds (distance) P-C4' energy: -130.182 flat angles C4'-P-C4' energy: -157.799 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -146.500 Dist. restrs. and SS energy: 35.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -3272.868673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.868673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3276.863895 (E_RNA) where: Base-Base interactions energy: -2269.893 where: short stacking energy: -917.835 Base-Backbone interact. energy: -3.285 local terms energy: -1003.685516 where: bonds (distance) C4'-P energy: -170.280 bonds (distance) P-C4' energy: -169.869 flat angles C4'-P-C4' energy: -211.911 flat angles P-C4'-P energy: -159.305 tors. eta vs tors. theta energy: -292.321 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -3153.994220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.994220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.174609 (E_RNA) where: Base-Base interactions energy: -2170.194 where: short stacking energy: -882.747 Base-Backbone interact. energy: -2.307 local terms energy: -985.673429 where: bonds (distance) C4'-P energy: -196.116 bonds (distance) P-C4' energy: -169.200 flat angles C4'-P-C4' energy: -200.667 flat angles P-C4'-P energy: -140.121 tors. eta vs tors. theta energy: -279.570 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -3032.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.678076 (E_RNA) where: Base-Base interactions energy: -2101.281 where: short stacking energy: -834.799 Base-Backbone interact. energy: -3.840 local terms energy: -931.556246 where: bonds (distance) C4'-P energy: -179.910 bonds (distance) P-C4' energy: -169.107 flat angles C4'-P-C4' energy: -191.084 flat angles P-C4'-P energy: -129.205 tors. eta vs tors. theta energy: -262.250 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2956.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.918567 (E_RNA) where: Base-Base interactions energy: -2042.392 where: short stacking energy: -853.158 Base-Backbone interact. energy: -1.733 local terms energy: -915.793155 where: bonds (distance) C4'-P energy: -156.410 bonds (distance) P-C4' energy: -160.707 flat angles C4'-P-C4' energy: -195.258 flat angles P-C4'-P energy: -131.926 tors. eta vs tors. theta energy: -271.492 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2749.749888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.749888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.296272 (E_RNA) where: Base-Base interactions energy: -1869.205 where: short stacking energy: -808.155 Base-Backbone interact. energy: -2.491 local terms energy: -882.600676 where: bonds (distance) C4'-P energy: -163.001 bonds (distance) P-C4' energy: -147.109 flat angles C4'-P-C4' energy: -176.592 flat angles P-C4'-P energy: -119.543 tors. eta vs tors. theta energy: -276.355 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2568.189878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.730365 (E_RNA) where: Base-Base interactions energy: -1726.466 where: short stacking energy: -695.326 Base-Backbone interact. energy: -1.326 local terms energy: -844.937648 where: bonds (distance) C4'-P energy: -149.237 bonds (distance) P-C4' energy: -179.032 flat angles C4'-P-C4' energy: -186.120 flat angles P-C4'-P energy: -113.457 tors. eta vs tors. theta energy: -217.092 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2394.609254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.609254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.073248 (E_RNA) where: Base-Base interactions energy: -1644.142 where: short stacking energy: -632.189 Base-Backbone interact. energy: 10.789 local terms energy: -781.719774 where: bonds (distance) C4'-P energy: -159.150 bonds (distance) P-C4' energy: -146.177 flat angles C4'-P-C4' energy: -158.339 flat angles P-C4'-P energy: -115.389 tors. eta vs tors. theta energy: -202.665 Dist. restrs. and SS energy: 20.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2306.528982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.528982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.388956 (E_RNA) where: Base-Base interactions energy: -1588.962 where: short stacking energy: -627.078 Base-Backbone interact. energy: 2.137 local terms energy: -726.563052 where: bonds (distance) C4'-P energy: -135.641 bonds (distance) P-C4' energy: -150.234 flat angles C4'-P-C4' energy: -181.428 flat angles P-C4'-P energy: -78.622 tors. eta vs tors. theta energy: -180.638 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: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2108.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.623060 (E_RNA) where: Base-Base interactions energy: -1418.215 where: short stacking energy: -539.086 Base-Backbone interact. energy: -2.717 local terms energy: -705.690765 where: bonds (distance) C4'-P energy: -138.716 bonds (distance) P-C4' energy: -161.819 flat angles C4'-P-C4' energy: -160.890 flat angles P-C4'-P energy: -94.783 tors. eta vs tors. theta energy: -149.483 Dist. restrs. and SS energy: 17.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1933.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.668824 (E_RNA) where: Base-Base interactions energy: -1314.021 where: short stacking energy: -563.784 Base-Backbone interact. energy: -3.130 local terms energy: -661.517610 where: bonds (distance) C4'-P energy: -114.902 bonds (distance) P-C4' energy: -152.367 flat angles C4'-P-C4' energy: -169.258 flat angles P-C4'-P energy: -72.010 tors. eta vs tors. theta energy: -152.980 Dist. restrs. and SS energy: 44.992 (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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3254.803230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3254.803230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.229853 (E_RNA) where: Base-Base interactions energy: -2265.682 where: short stacking energy: -934.795 Base-Backbone interact. energy: -2.499 local terms energy: -990.048731 where: bonds (distance) C4'-P energy: -188.888 bonds (distance) P-C4' energy: -178.981 flat angles C4'-P-C4' energy: -195.427 flat angles P-C4'-P energy: -131.858 tors. eta vs tors. theta energy: -294.895 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -3126.894167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.894167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.618187 (E_RNA) where: Base-Base interactions energy: -2181.867 where: short stacking energy: -882.846 Base-Backbone interact. energy: -1.158 local terms energy: -948.593390 where: bonds (distance) C4'-P energy: -168.843 bonds (distance) P-C4' energy: -177.229 flat angles C4'-P-C4' energy: -200.104 flat angles P-C4'-P energy: -118.879 tors. eta vs tors. theta energy: -283.539 Dist. restrs. and SS energy: 4.724 (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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -3064.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.247115 (E_RNA) where: Base-Base interactions energy: -2136.710 where: short stacking energy: -845.780 Base-Backbone interact. energy: -2.548 local terms energy: -930.989515 where: bonds (distance) C4'-P energy: -157.788 bonds (distance) P-C4' energy: -174.973 flat angles C4'-P-C4' energy: -192.917 flat angles P-C4'-P energy: -133.877 tors. eta vs tors. theta energy: -271.435 Dist. restrs. and SS energy: 5.556 (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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2972.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.921142 (E_RNA) where: Base-Base interactions energy: -2057.046 where: short stacking energy: -849.413 Base-Backbone interact. energy: -4.608 local terms energy: -913.267249 where: bonds (distance) C4'-P energy: -148.174 bonds (distance) P-C4' energy: -180.053 flat angles C4'-P-C4' energy: -190.149 flat angles P-C4'-P energy: -129.814 tors. eta vs tors. theta energy: -265.078 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2749.190756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.190756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.987722 (E_RNA) where: Base-Base interactions energy: -1852.459 where: short stacking energy: -759.639 Base-Backbone interact. energy: -1.751 local terms energy: -897.778338 where: bonds (distance) C4'-P energy: -163.477 bonds (distance) P-C4' energy: -151.687 flat angles C4'-P-C4' energy: -206.584 flat angles P-C4'-P energy: -124.824 tors. eta vs tors. theta energy: -251.206 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2569.760378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.760378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.077388 (E_RNA) where: Base-Base interactions energy: -1733.491 where: short stacking energy: -734.484 Base-Backbone interact. energy: -3.612 local terms energy: -837.974039 where: bonds (distance) C4'-P energy: -139.534 bonds (distance) P-C4' energy: -152.173 flat angles C4'-P-C4' energy: -192.912 flat angles P-C4'-P energy: -130.546 tors. eta vs tors. theta energy: -222.808 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2439.805319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.805319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.878206 (E_RNA) where: Base-Base interactions energy: -1663.332 where: short stacking energy: -709.010 Base-Backbone interact. energy: 1.303 local terms energy: -793.848990 where: bonds (distance) C4'-P energy: -152.662 bonds (distance) P-C4' energy: -140.080 flat angles C4'-P-C4' energy: -159.526 flat angles P-C4'-P energy: -130.052 tors. eta vs tors. theta energy: -211.530 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2341.452284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.452284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.568672 (E_RNA) where: Base-Base interactions energy: -1582.374 where: short stacking energy: -633.160 Base-Backbone interact. energy: 0.415 local terms energy: -771.609778 where: bonds (distance) C4'-P energy: -157.688 bonds (distance) P-C4' energy: -164.356 flat angles C4'-P-C4' energy: -171.520 flat angles P-C4'-P energy: -79.511 tors. eta vs tors. theta energy: -198.534 Dist. restrs. and SS energy: 12.116 (S_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: -2165.469269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.469269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.620619 (E_RNA) where: Base-Base interactions energy: -1486.860 where: short stacking energy: -563.697 Base-Backbone interact. energy: -4.842 local terms energy: -683.918495 where: bonds (distance) C4'-P energy: -112.983 bonds (distance) P-C4' energy: -134.938 flat angles C4'-P-C4' energy: -156.554 flat angles P-C4'-P energy: -121.845 tors. eta vs tors. theta energy: -157.599 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1961.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.810772 (E_RNA) where: Base-Base interactions energy: -1368.529 where: short stacking energy: -541.230 Base-Backbone interact. energy: -3.854 local terms energy: -619.427517 where: bonds (distance) C4'-P energy: -142.879 bonds (distance) P-C4' energy: -120.368 flat angles C4'-P-C4' energy: -118.050 flat angles P-C4'-P energy: -95.596 tors. eta vs tors. theta energy: -142.534 Dist. restrs. and SS energy: 29.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3293.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.068021 (E_RNA) where: Base-Base interactions energy: -2305.162 where: short stacking energy: -921.756 Base-Backbone interact. energy: -0.815 local terms energy: -989.090522 where: bonds (distance) C4'-P energy: -175.913 bonds (distance) P-C4' energy: -173.298 flat angles C4'-P-C4' energy: -216.403 flat angles P-C4'-P energy: -133.311 tors. eta vs tors. theta energy: -290.166 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -3179.270812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.270812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.291562 (E_RNA) where: Base-Base interactions energy: -2212.844 where: short stacking energy: -916.802 Base-Backbone interact. energy: 0.037 local terms energy: -970.484793 where: bonds (distance) C4'-P energy: -177.399 bonds (distance) P-C4' energy: -162.686 flat angles C4'-P-C4' energy: -195.872 flat angles P-C4'-P energy: -138.487 tors. eta vs tors. theta energy: -296.041 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -3061.172538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.172538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.830995 (E_RNA) where: Base-Base interactions energy: -2119.208 where: short stacking energy: -891.569 Base-Backbone interact. energy: 0.472 local terms energy: -945.094522 where: bonds (distance) C4'-P energy: -161.827 bonds (distance) P-C4' energy: -183.695 flat angles C4'-P-C4' energy: -201.939 flat angles P-C4'-P energy: -114.102 tors. eta vs tors. theta energy: -283.531 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2942.549419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.549419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.079376 (E_RNA) where: Base-Base interactions energy: -2018.984 where: short stacking energy: -820.768 Base-Backbone interact. energy: -2.908 local terms energy: -924.187809 where: bonds (distance) C4'-P energy: -168.611 bonds (distance) P-C4' energy: -156.521 flat angles C4'-P-C4' energy: -207.695 flat angles P-C4'-P energy: -134.585 tors. eta vs tors. theta energy: -256.776 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2771.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.365625 (E_RNA) where: Base-Base interactions energy: -1907.521 where: short stacking energy: -745.693 Base-Backbone interact. energy: -3.841 local terms energy: -864.003649 where: bonds (distance) C4'-P energy: -148.283 bonds (distance) P-C4' energy: -161.910 flat angles C4'-P-C4' energy: -196.115 flat angles P-C4'-P energy: -120.685 tors. eta vs tors. theta energy: -237.011 Dist. restrs. and SS energy: 3.451 (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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2583.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.868250 (E_RNA) where: Base-Base interactions energy: -1718.084 where: short stacking energy: -689.385 Base-Backbone interact. energy: -0.582 local terms energy: -869.202502 where: bonds (distance) C4'-P energy: -161.895 bonds (distance) P-C4' energy: -171.577 flat angles C4'-P-C4' energy: -200.756 flat angles P-C4'-P energy: -112.981 tors. eta vs tors. theta energy: -221.993 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2476.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.885713 (E_RNA) where: Base-Base interactions energy: -1715.687 where: short stacking energy: -683.075 Base-Backbone interact. energy: 1.468 local terms energy: -774.667014 where: bonds (distance) C4'-P energy: -151.173 bonds (distance) P-C4' energy: -146.544 flat angles C4'-P-C4' energy: -161.573 flat angles P-C4'-P energy: -105.953 tors. eta vs tors. theta energy: -209.425 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2361.617606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.617606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.170205 (E_RNA) where: Base-Base interactions energy: -1621.374 where: short stacking energy: -656.080 Base-Backbone interact. energy: -2.506 local terms energy: -746.290155 where: bonds (distance) C4'-P energy: -119.233 bonds (distance) P-C4' energy: -148.961 flat angles C4'-P-C4' energy: -164.471 flat angles P-C4'-P energy: -116.946 tors. eta vs tors. theta energy: -196.680 Dist. restrs. and SS energy: 8.553 (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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2142.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.351207 (E_RNA) where: Base-Base interactions energy: -1455.623 where: short stacking energy: -582.104 Base-Backbone interact. energy: 0.537 local terms energy: -710.266055 where: bonds (distance) C4'-P energy: -148.891 bonds (distance) P-C4' energy: -151.484 flat angles C4'-P-C4' energy: -162.388 flat angles P-C4'-P energy: -84.951 tors. eta vs tors. theta energy: -162.552 Dist. restrs. and SS energy: 22.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1964.113356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.113356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.421117 (E_RNA) where: Base-Base interactions energy: -1355.585 where: short stacking energy: -555.051 Base-Backbone interact. energy: -1.444 local terms energy: -625.392094 where: bonds (distance) C4'-P energy: -131.134 bonds (distance) P-C4' energy: -128.083 flat angles C4'-P-C4' energy: -149.203 flat angles P-C4'-P energy: -86.509 tors. eta vs tors. theta energy: -130.463 Dist. restrs. and SS energy: 18.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -3271.632457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.632457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.564562 (E_RNA) where: Base-Base interactions energy: -2275.367 where: short stacking energy: -923.750 Base-Backbone interact. energy: -4.365 local terms energy: -994.832446 where: bonds (distance) C4'-P energy: -172.975 bonds (distance) P-C4' energy: -165.402 flat angles C4'-P-C4' energy: -209.357 flat angles P-C4'-P energy: -149.260 tors. eta vs tors. theta energy: -297.838 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -3183.715738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.715738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.200031 (E_RNA) where: Base-Base interactions energy: -2189.415 where: short stacking energy: -897.133 Base-Backbone interact. energy: 0.132 local terms energy: -1001.917290 where: bonds (distance) C4'-P energy: -176.432 bonds (distance) P-C4' energy: -172.334 flat angles C4'-P-C4' energy: -213.906 flat angles P-C4'-P energy: -147.382 tors. eta vs tors. theta energy: -291.863 Dist. restrs. and SS energy: 7.484 (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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -3112.661450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.661450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.976855 (E_RNA) where: Base-Base interactions energy: -2167.118 where: short stacking energy: -874.549 Base-Backbone interact. energy: 0.053 local terms energy: -947.912004 where: bonds (distance) C4'-P energy: -166.114 bonds (distance) P-C4' energy: -166.354 flat angles C4'-P-C4' energy: -205.836 flat angles P-C4'-P energy: -136.672 tors. eta vs tors. theta energy: -272.935 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2956.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.718814 (E_RNA) where: Base-Base interactions energy: -2042.164 where: short stacking energy: -850.127 Base-Backbone interact. energy: -3.371 local terms energy: -913.183559 where: bonds (distance) C4'-P energy: -170.094 bonds (distance) P-C4' energy: -154.896 flat angles C4'-P-C4' energy: -191.442 flat angles P-C4'-P energy: -126.592 tors. eta vs tors. theta energy: -270.159 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2780.586589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.586589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.100520 (E_RNA) where: Base-Base interactions energy: -1890.120 where: short stacking energy: -757.938 Base-Backbone interact. energy: -1.651 local terms energy: -891.329186 where: bonds (distance) C4'-P energy: -162.927 bonds (distance) P-C4' energy: -159.748 flat angles C4'-P-C4' energy: -189.445 flat angles P-C4'-P energy: -124.288 tors. eta vs tors. theta energy: -254.921 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2505.615809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.615809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.455043 (E_RNA) where: Base-Base interactions energy: -1708.832 where: short stacking energy: -722.967 Base-Backbone interact. energy: -3.230 local terms energy: -798.392994 where: bonds (distance) C4'-P energy: -151.497 bonds (distance) P-C4' energy: -147.157 flat angles C4'-P-C4' energy: -176.671 flat angles P-C4'-P energy: -102.402 tors. eta vs tors. theta energy: -220.666 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2433.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.884307 (E_RNA) where: Base-Base interactions energy: -1654.905 where: short stacking energy: -668.350 Base-Backbone interact. energy: 0.565 local terms energy: -791.544167 where: bonds (distance) C4'-P energy: -151.211 bonds (distance) P-C4' energy: -150.343 flat angles C4'-P-C4' energy: -170.590 flat angles P-C4'-P energy: -125.278 tors. eta vs tors. theta energy: -194.122 Dist. restrs. and SS energy: 12.381 (S_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: -2388.311750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.277456 (E_RNA) where: Base-Base interactions energy: -1628.464 where: short stacking energy: -674.502 Base-Backbone interact. energy: -6.018 local terms energy: -759.795081 where: bonds (distance) C4'-P energy: -144.629 bonds (distance) P-C4' energy: -127.017 flat angles C4'-P-C4' energy: -178.273 flat angles P-C4'-P energy: -98.345 tors. eta vs tors. theta energy: -211.531 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2159.419700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.419700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.874376 (E_RNA) where: Base-Base interactions energy: -1464.202 where: short stacking energy: -597.995 Base-Backbone interact. energy: -0.374 local terms energy: -719.298801 where: bonds (distance) C4'-P energy: -143.250 bonds (distance) P-C4' energy: -165.282 flat angles C4'-P-C4' energy: -154.921 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -176.104 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1960.653417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.653417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.699326 (E_RNA) where: Base-Base interactions energy: -1368.032 where: short stacking energy: -527.059 Base-Backbone interact. energy: 0.213 local terms energy: -608.879761 where: bonds (distance) C4'-P energy: -129.161 bonds (distance) P-C4' energy: -133.395 flat angles C4'-P-C4' energy: -142.243 flat angles P-C4'-P energy: -68.284 tors. eta vs tors. theta energy: -135.797 Dist. restrs. and SS energy: 16.046 (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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -3287.329310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.329310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.168090 (E_RNA) where: Base-Base interactions energy: -2284.062 where: short stacking energy: -901.406 Base-Backbone interact. energy: -3.410 local terms energy: -1003.695658 where: bonds (distance) C4'-P energy: -166.151 bonds (distance) P-C4' energy: -188.652 flat angles C4'-P-C4' energy: -208.353 flat angles P-C4'-P energy: -147.358 tors. eta vs tors. theta energy: -293.182 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -3201.182133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.182133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.179638 (E_RNA) where: Base-Base interactions energy: -2223.171 where: short stacking energy: -942.667 Base-Backbone interact. energy: -5.500 local terms energy: -978.508462 where: bonds (distance) C4'-P energy: -167.615 bonds (distance) P-C4' energy: -175.618 flat angles C4'-P-C4' energy: -209.005 flat angles P-C4'-P energy: -129.005 tors. eta vs tors. theta energy: -297.264 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -3108.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.895780 (E_RNA) where: Base-Base interactions energy: -2161.677 where: short stacking energy: -871.972 Base-Backbone interact. energy: -0.213 local terms energy: -950.005914 where: bonds (distance) C4'-P energy: -155.979 bonds (distance) P-C4' energy: -174.818 flat angles C4'-P-C4' energy: -198.996 flat angles P-C4'-P energy: -137.413 tors. eta vs tors. theta energy: -282.800 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2929.150409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.150409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.974470 (E_RNA) where: Base-Base interactions energy: -2004.967 where: short stacking energy: -824.967 Base-Backbone interact. energy: 0.525 local terms energy: -928.532581 where: bonds (distance) C4'-P energy: -153.624 bonds (distance) P-C4' energy: -178.732 flat angles C4'-P-C4' energy: -202.757 flat angles P-C4'-P energy: -135.832 tors. eta vs tors. theta energy: -257.587 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2782.821261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.821261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.653509 (E_RNA) where: Base-Base interactions energy: -1885.706 where: short stacking energy: -790.986 Base-Backbone interact. energy: 1.302 local terms energy: -902.250288 where: bonds (distance) C4'-P energy: -172.459 bonds (distance) P-C4' energy: -158.114 flat angles C4'-P-C4' energy: -185.686 flat angles P-C4'-P energy: -133.491 tors. eta vs tors. theta energy: -252.500 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2552.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.776296 (E_RNA) where: Base-Base interactions energy: -1743.512 where: short stacking energy: -710.063 Base-Backbone interact. energy: -2.206 local terms energy: -809.057730 where: bonds (distance) C4'-P energy: -164.842 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -178.362 flat angles P-C4'-P energy: -126.475 tors. eta vs tors. theta energy: -215.133 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2468.070577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.070577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.526643 (E_RNA) where: Base-Base interactions energy: -1674.838 where: short stacking energy: -694.918 Base-Backbone interact. energy: 1.090 local terms energy: -807.778236 where: bonds (distance) C4'-P energy: -152.734 bonds (distance) P-C4' energy: -139.710 flat angles C4'-P-C4' energy: -185.684 flat angles P-C4'-P energy: -113.415 tors. eta vs tors. theta energy: -216.235 Dist. restrs. and SS energy: 13.456 (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: 255 Temperature: 1.250000 Total energy: -2240.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.353544 (E_RNA) where: Base-Base interactions energy: -1522.724 where: short stacking energy: -603.439 Base-Backbone interact. energy: 0.828 local terms energy: -732.458038 where: bonds (distance) C4'-P energy: -145.942 bonds (distance) P-C4' energy: -152.535 flat angles C4'-P-C4' energy: -150.560 flat angles P-C4'-P energy: -96.104 tors. eta vs tors. theta energy: -187.317 Dist. restrs. and SS energy: 14.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2250.841780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.841780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.080134 (E_RNA) where: Base-Base interactions energy: -1553.465 where: short stacking energy: -625.268 Base-Backbone interact. energy: -1.604 local terms energy: -716.010239 where: bonds (distance) C4'-P energy: -156.367 bonds (distance) P-C4' energy: -144.313 flat angles C4'-P-C4' energy: -154.706 flat angles P-C4'-P energy: -96.990 tors. eta vs tors. theta energy: -163.635 Dist. restrs. and SS energy: 20.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1962.685789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.685789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.850985 (E_RNA) where: Base-Base interactions energy: -1301.792 where: short stacking energy: -513.670 Base-Backbone interact. energy: 3.995 local terms energy: -694.053562 where: bonds (distance) C4'-P energy: -124.275 bonds (distance) P-C4' energy: -151.325 flat angles C4'-P-C4' energy: -173.031 flat angles P-C4'-P energy: -92.198 tors. eta vs tors. theta energy: -153.225 Dist. restrs. and SS energy: 29.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -3305.393786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.393786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.977935 (E_RNA) where: Base-Base interactions energy: -2322.331 where: short stacking energy: -946.892 Base-Backbone interact. energy: 2.252 local terms energy: -989.898727 where: bonds (distance) C4'-P energy: -161.847 bonds (distance) P-C4' energy: -180.425 flat angles C4'-P-C4' energy: -207.861 flat angles P-C4'-P energy: -149.630 tors. eta vs tors. theta energy: -290.135 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -3152.079110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.079110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.372561 (E_RNA) where: Base-Base interactions energy: -2183.047 where: short stacking energy: -898.982 Base-Backbone interact. energy: -2.430 local terms energy: -970.895834 where: bonds (distance) C4'-P energy: -171.520 bonds (distance) P-C4' energy: -157.340 flat angles C4'-P-C4' energy: -216.427 flat angles P-C4'-P energy: -130.483 tors. eta vs tors. theta energy: -295.126 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -3065.127797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.127797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.729730 (E_RNA) where: Base-Base interactions energy: -2121.263 where: short stacking energy: -842.135 Base-Backbone interact. energy: -2.523 local terms energy: -944.943833 where: bonds (distance) C4'-P energy: -156.483 bonds (distance) P-C4' energy: -172.628 flat angles C4'-P-C4' energy: -199.311 flat angles P-C4'-P energy: -138.823 tors. eta vs tors. theta energy: -277.699 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2962.795143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.795143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.879254 (E_RNA) where: Base-Base interactions energy: -2023.794 where: short stacking energy: -829.917 Base-Backbone interact. energy: -4.037 local terms energy: -941.048951 where: bonds (distance) C4'-P energy: -157.998 bonds (distance) P-C4' energy: -174.542 flat angles C4'-P-C4' energy: -203.219 flat angles P-C4'-P energy: -135.161 tors. eta vs tors. theta energy: -270.129 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2763.647102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.647102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.796337 (E_RNA) where: Base-Base interactions energy: -1918.596 where: short stacking energy: -823.992 Base-Backbone interact. energy: -2.915 local terms energy: -847.285626 where: bonds (distance) C4'-P energy: -157.536 bonds (distance) P-C4' energy: -137.996 flat angles C4'-P-C4' energy: -182.812 flat angles P-C4'-P energy: -122.784 tors. eta vs tors. theta energy: -246.158 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2565.631720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.631720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.006325 (E_RNA) where: Base-Base interactions energy: -1744.430 where: short stacking energy: -710.510 Base-Backbone interact. energy: -4.502 local terms energy: -822.074249 where: bonds (distance) C4'-P energy: -138.561 bonds (distance) P-C4' energy: -164.097 flat angles C4'-P-C4' energy: -182.685 flat angles P-C4'-P energy: -118.735 tors. eta vs tors. theta energy: -217.996 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2429.281816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.281816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.133482 (E_RNA) where: Base-Base interactions energy: -1631.132 where: short stacking energy: -672.230 Base-Backbone interact. energy: 3.197 local terms energy: -818.198684 where: bonds (distance) C4'-P energy: -160.936 bonds (distance) P-C4' energy: -175.195 flat angles C4'-P-C4' energy: -173.442 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -209.179 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2195.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.578779 (E_RNA) where: Base-Base interactions energy: -1516.110 where: short stacking energy: -601.779 Base-Backbone interact. energy: 5.642 local terms energy: -705.111034 where: bonds (distance) C4'-P energy: -131.400 bonds (distance) P-C4' energy: -139.109 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -99.932 tors. eta vs tors. theta energy: -190.014 Dist. restrs. and SS energy: 19.934 (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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2332.386629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.386629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.871633 (E_RNA) where: Base-Base interactions energy: -1570.535 where: short stacking energy: -637.574 Base-Backbone interact. energy: -2.266 local terms energy: -765.070166 where: bonds (distance) C4'-P energy: -138.264 bonds (distance) P-C4' energy: -156.628 flat angles C4'-P-C4' energy: -160.155 flat angles P-C4'-P energy: -111.395 tors. eta vs tors. theta energy: -198.628 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1974.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.240298 (E_RNA) where: Base-Base interactions energy: -1334.837 where: short stacking energy: -543.463 Base-Backbone interact. energy: -1.463 local terms energy: -678.939648 where: bonds (distance) C4'-P energy: -113.843 bonds (distance) P-C4' energy: -142.940 flat angles C4'-P-C4' energy: -174.630 flat angles P-C4'-P energy: -109.737 tors. eta vs tors. theta energy: -137.791 Dist. restrs. and SS energy: 40.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -3297.770546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.770546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.524445 (E_RNA) where: Base-Base interactions energy: -2301.175 where: short stacking energy: -948.951 Base-Backbone interact. energy: -3.873 local terms energy: -995.476259 where: bonds (distance) C4'-P energy: -185.044 bonds (distance) P-C4' energy: -172.593 flat angles C4'-P-C4' energy: -197.387 flat angles P-C4'-P energy: -140.460 tors. eta vs tors. theta energy: -299.992 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -3160.760727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.760727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.366909 (E_RNA) where: Base-Base interactions energy: -2213.921 where: short stacking energy: -890.491 Base-Backbone interact. energy: -1.725 local terms energy: -949.721342 where: bonds (distance) C4'-P energy: -172.509 bonds (distance) P-C4' energy: -167.936 flat angles C4'-P-C4' energy: -202.000 flat angles P-C4'-P energy: -125.984 tors. eta vs tors. theta energy: -281.292 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: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -3110.117130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.117130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.425721 (E_RNA) where: Base-Base interactions energy: -2163.058 where: short stacking energy: -861.567 Base-Backbone interact. energy: 1.881 local terms energy: -952.248101 where: bonds (distance) C4'-P energy: -167.433 bonds (distance) P-C4' energy: -176.897 flat angles C4'-P-C4' energy: -199.153 flat angles P-C4'-P energy: -135.639 tors. eta vs tors. theta energy: -273.126 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2905.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.132267 (E_RNA) where: Base-Base interactions energy: -1998.104 where: short stacking energy: -844.906 Base-Backbone interact. energy: -5.798 local terms energy: -906.229445 where: bonds (distance) C4'-P energy: -165.600 bonds (distance) P-C4' energy: -154.851 flat angles C4'-P-C4' energy: -197.195 flat angles P-C4'-P energy: -131.434 tors. eta vs tors. theta energy: -257.150 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2775.444486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.444486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.291863 (E_RNA) where: Base-Base interactions energy: -1840.809 where: short stacking energy: -770.377 Base-Backbone interact. energy: -0.773 local terms energy: -936.709691 where: bonds (distance) C4'-P energy: -167.525 bonds (distance) P-C4' energy: -190.507 flat angles C4'-P-C4' energy: -198.714 flat angles P-C4'-P energy: -120.233 tors. eta vs tors. theta energy: -259.731 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2594.706478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.706478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.887648 (E_RNA) where: Base-Base interactions energy: -1782.912 where: short stacking energy: -761.401 Base-Backbone interact. energy: -2.191 local terms energy: -812.784070 where: bonds (distance) C4'-P energy: -135.522 bonds (distance) P-C4' energy: -153.340 flat angles C4'-P-C4' energy: -195.792 flat angles P-C4'-P energy: -103.083 tors. eta vs tors. theta energy: -225.047 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2444.642141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.642141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.630818 (E_RNA) where: Base-Base interactions energy: -1664.101 where: short stacking energy: -676.663 Base-Backbone interact. energy: -1.831 local terms energy: -787.698457 where: bonds (distance) C4'-P energy: -157.531 bonds (distance) P-C4' energy: -145.268 flat angles C4'-P-C4' energy: -173.393 flat angles P-C4'-P energy: -107.210 tors. eta vs tors. theta energy: -204.296 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2290.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.809532 (E_RNA) where: Base-Base interactions energy: -1579.591 where: short stacking energy: -606.085 Base-Backbone interact. energy: -4.808 local terms energy: -725.410216 where: bonds (distance) C4'-P energy: -149.489 bonds (distance) P-C4' energy: -149.434 flat angles C4'-P-C4' energy: -163.100 flat angles P-C4'-P energy: -88.421 tors. eta vs tors. theta energy: -174.966 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2285.568868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.568868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.260059 (E_RNA) where: Base-Base interactions energy: -1571.494 where: short stacking energy: -635.600 Base-Backbone interact. energy: 1.613 local terms energy: -724.379590 where: bonds (distance) C4'-P energy: -142.882 bonds (distance) P-C4' energy: -149.322 flat angles C4'-P-C4' energy: -144.029 flat angles P-C4'-P energy: -106.075 tors. eta vs tors. theta energy: -182.072 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1940.926333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.926333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.879719 (E_RNA) where: Base-Base interactions energy: -1304.577 where: short stacking energy: -513.045 Base-Backbone interact. energy: 1.310 local terms energy: -666.612488 where: bonds (distance) C4'-P energy: -145.934 bonds (distance) P-C4' energy: -152.170 flat angles C4'-P-C4' energy: -166.659 flat angles P-C4'-P energy: -75.650 tors. eta vs tors. theta energy: -126.199 Dist. restrs. and SS energy: 28.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -3302.618316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.618316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.909827 (E_RNA) where: Base-Base interactions energy: -2295.107 where: short stacking energy: -938.081 Base-Backbone interact. energy: -4.459 local terms energy: -1006.343807 where: bonds (distance) C4'-P energy: -186.019 bonds (distance) P-C4' energy: -173.894 flat angles C4'-P-C4' energy: -212.987 flat angles P-C4'-P energy: -132.479 tors. eta vs tors. theta energy: -300.964 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -3170.817356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.817356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.401670 (E_RNA) where: Base-Base interactions energy: -2157.348 where: short stacking energy: -883.507 Base-Backbone interact. energy: -0.647 local terms energy: -1017.407420 where: bonds (distance) C4'-P energy: -197.355 bonds (distance) P-C4' energy: -189.896 flat angles C4'-P-C4' energy: -202.932 flat angles P-C4'-P energy: -135.877 tors. eta vs tors. theta energy: -291.347 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -3101.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.330695 (E_RNA) where: Base-Base interactions energy: -2165.663 where: short stacking energy: -881.779 Base-Backbone interact. energy: -1.545 local terms energy: -942.122209 where: bonds (distance) C4'-P energy: -154.997 bonds (distance) P-C4' energy: -172.994 flat angles C4'-P-C4' energy: -201.621 flat angles P-C4'-P energy: -133.862 tors. eta vs tors. theta energy: -278.648 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2870.270748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.270748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.505346 (E_RNA) where: Base-Base interactions energy: -1985.510 where: short stacking energy: -832.088 Base-Backbone interact. energy: -3.773 local terms energy: -885.222745 where: bonds (distance) C4'-P energy: -157.699 bonds (distance) P-C4' energy: -164.431 flat angles C4'-P-C4' energy: -189.685 flat angles P-C4'-P energy: -118.085 tors. eta vs tors. theta energy: -255.323 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2769.511572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.511572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.126080 (E_RNA) where: Base-Base interactions energy: -1900.951 where: short stacking energy: -777.733 Base-Backbone interact. energy: -2.599 local terms energy: -869.576304 where: bonds (distance) C4'-P energy: -150.617 bonds (distance) P-C4' energy: -154.701 flat angles C4'-P-C4' energy: -191.552 flat angles P-C4'-P energy: -115.200 tors. eta vs tors. theta energy: -257.507 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2580.927278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.927278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.482531 (E_RNA) where: Base-Base interactions energy: -1746.470 where: short stacking energy: -734.918 Base-Backbone interact. energy: -1.422 local terms energy: -836.590923 where: bonds (distance) C4'-P energy: -143.526 bonds (distance) P-C4' energy: -176.558 flat angles C4'-P-C4' energy: -178.566 flat angles P-C4'-P energy: -125.374 tors. eta vs tors. theta energy: -212.567 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2425.884840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.884840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.367242 (E_RNA) where: Base-Base interactions energy: -1621.907 where: short stacking energy: -681.735 Base-Backbone interact. energy: 1.823 local terms energy: -814.283774 where: bonds (distance) C4'-P energy: -171.624 bonds (distance) P-C4' energy: -155.475 flat angles C4'-P-C4' energy: -167.501 flat angles P-C4'-P energy: -107.421 tors. eta vs tors. theta energy: -212.263 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2183.205540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.205540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.628863 (E_RNA) where: Base-Base interactions energy: -1515.981 where: short stacking energy: -622.026 Base-Backbone interact. energy: -4.926 local terms energy: -673.722170 where: bonds (distance) C4'-P energy: -126.116 bonds (distance) P-C4' energy: -125.493 flat angles C4'-P-C4' energy: -158.468 flat angles P-C4'-P energy: -87.972 tors. eta vs tors. theta energy: -175.672 Dist. restrs. and SS energy: 11.423 (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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2242.966518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.966518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.309315 (E_RNA) where: Base-Base interactions energy: -1503.811 where: short stacking energy: -608.439 Base-Backbone interact. energy: -2.696 local terms energy: -742.802504 where: bonds (distance) C4'-P energy: -143.955 bonds (distance) P-C4' energy: -163.898 flat angles C4'-P-C4' energy: -164.484 flat angles P-C4'-P energy: -85.795 tors. eta vs tors. theta energy: -184.672 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1996.778141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.778141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.120266 (E_RNA) where: Base-Base interactions energy: -1368.878 where: short stacking energy: -521.702 Base-Backbone interact. energy: -2.078 local terms energy: -643.164049 where: bonds (distance) C4'-P energy: -127.587 bonds (distance) P-C4' energy: -148.850 flat angles C4'-P-C4' energy: -147.327 flat angles P-C4'-P energy: -85.942 tors. eta vs tors. theta energy: -133.458 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3277.710894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.710894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.887523 (E_RNA) where: Base-Base interactions energy: -2272.588 where: short stacking energy: -929.835 Base-Backbone interact. energy: -2.135 local terms energy: -1005.164920 where: bonds (distance) C4'-P energy: -188.648 bonds (distance) P-C4' energy: -187.914 flat angles C4'-P-C4' energy: -205.651 flat angles P-C4'-P energy: -132.457 tors. eta vs tors. theta energy: -290.495 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -3147.480128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.480128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.196481 (E_RNA) where: Base-Base interactions energy: -2179.552 where: short stacking energy: -902.164 Base-Backbone interact. energy: -5.530 local terms energy: -967.114408 where: bonds (distance) C4'-P energy: -173.810 bonds (distance) P-C4' energy: -175.218 flat angles C4'-P-C4' energy: -197.838 flat angles P-C4'-P energy: -133.063 tors. eta vs tors. theta energy: -287.187 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -3096.725440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.725440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.930736 (E_RNA) where: Base-Base interactions energy: -2155.766 where: short stacking energy: -902.664 Base-Backbone interact. energy: -2.197 local terms energy: -943.967803 where: bonds (distance) C4'-P energy: -169.742 bonds (distance) P-C4' energy: -178.873 flat angles C4'-P-C4' energy: -185.470 flat angles P-C4'-P energy: -132.216 tors. eta vs tors. theta energy: -277.667 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2899.201042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.201042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.808343 (E_RNA) where: Base-Base interactions energy: -1994.321 where: short stacking energy: -831.261 Base-Backbone interact. energy: -3.474 local terms energy: -905.012779 where: bonds (distance) C4'-P energy: -161.772 bonds (distance) P-C4' energy: -158.067 flat angles C4'-P-C4' energy: -180.229 flat angles P-C4'-P energy: -132.917 tors. eta vs tors. theta energy: -272.028 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2776.299411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.378079 (E_RNA) where: Base-Base interactions energy: -1912.007 where: short stacking energy: -775.655 Base-Backbone interact. energy: -2.877 local terms energy: -865.493983 where: bonds (distance) C4'-P energy: -155.382 bonds (distance) P-C4' energy: -158.076 flat angles C4'-P-C4' energy: -172.406 flat angles P-C4'-P energy: -120.344 tors. eta vs tors. theta energy: -259.286 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2574.137934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.137934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.445247 (E_RNA) where: Base-Base interactions energy: -1732.835 where: short stacking energy: -722.833 Base-Backbone interact. energy: -5.338 local terms energy: -842.272595 where: bonds (distance) C4'-P energy: -154.474 bonds (distance) P-C4' energy: -164.628 flat angles C4'-P-C4' energy: -173.626 flat angles P-C4'-P energy: -125.732 tors. eta vs tors. theta energy: -223.812 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2488.712146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.118933 (E_RNA) where: Base-Base interactions energy: -1721.973 where: short stacking energy: -690.108 Base-Backbone interact. energy: 0.160 local terms energy: -781.305906 where: bonds (distance) C4'-P energy: -134.662 bonds (distance) P-C4' energy: -149.711 flat angles C4'-P-C4' energy: -169.610 flat angles P-C4'-P energy: -117.369 tors. eta vs tors. theta energy: -209.953 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2335.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.502401 (E_RNA) where: Base-Base interactions energy: -1603.636 where: short stacking energy: -648.778 Base-Backbone interact. energy: -2.635 local terms energy: -738.231361 where: bonds (distance) C4'-P energy: -139.511 bonds (distance) P-C4' energy: -139.150 flat angles C4'-P-C4' energy: -169.368 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -201.710 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2041.711791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.711791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.356660 (E_RNA) where: Base-Base interactions energy: -1374.909 where: short stacking energy: -539.178 Base-Backbone interact. energy: 1.002 local terms energy: -689.450092 where: bonds (distance) C4'-P energy: -151.339 bonds (distance) P-C4' energy: -153.557 flat angles C4'-P-C4' energy: -150.702 flat angles P-C4'-P energy: -84.571 tors. eta vs tors. theta energy: -149.281 Dist. restrs. and SS energy: 21.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1924.092571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.092571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.400077 (E_RNA) where: Base-Base interactions energy: -1332.556 where: short stacking energy: -521.376 Base-Backbone interact. energy: 1.184 local terms energy: -616.028584 where: bonds (distance) C4'-P energy: -135.702 bonds (distance) P-C4' energy: -120.681 flat angles C4'-P-C4' energy: -153.500 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -134.060 Dist. restrs. and SS energy: 23.308 (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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -3270.543148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.543148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.112914 (E_RNA) where: Base-Base interactions energy: -2255.756 where: short stacking energy: -928.529 Base-Backbone interact. energy: -4.430 local terms energy: -1013.927240 where: bonds (distance) C4'-P energy: -189.138 bonds (distance) P-C4' energy: -173.855 flat angles C4'-P-C4' energy: -214.338 flat angles P-C4'-P energy: -141.279 tors. eta vs tors. theta energy: -295.317 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -3145.084413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.084413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.394036 (E_RNA) where: Base-Base interactions energy: -2165.137 where: short stacking energy: -878.301 Base-Backbone interact. energy: -7.706 local terms energy: -975.551493 where: bonds (distance) C4'-P energy: -191.761 bonds (distance) P-C4' energy: -182.411 flat angles C4'-P-C4' energy: -187.139 flat angles P-C4'-P energy: -127.183 tors. eta vs tors. theta energy: -287.058 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -3114.928928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.928928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.725562 (E_RNA) where: Base-Base interactions energy: -2145.425 where: short stacking energy: -877.231 Base-Backbone interact. energy: -3.870 local terms energy: -968.431214 where: bonds (distance) C4'-P energy: -163.223 bonds (distance) P-C4' energy: -168.680 flat angles C4'-P-C4' energy: -212.588 flat angles P-C4'-P energy: -141.482 tors. eta vs tors. theta energy: -282.458 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2908.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.622859 (E_RNA) where: Base-Base interactions energy: -2007.811 where: short stacking energy: -822.318 Base-Backbone interact. energy: -1.526 local terms energy: -902.285896 where: bonds (distance) C4'-P energy: -163.168 bonds (distance) P-C4' energy: -163.955 flat angles C4'-P-C4' energy: -184.506 flat angles P-C4'-P energy: -129.079 tors. eta vs tors. theta energy: -261.578 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2790.443726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.443726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.408911 (E_RNA) where: Base-Base interactions energy: -1939.366 where: short stacking energy: -815.786 Base-Backbone interact. energy: -1.905 local terms energy: -853.138059 where: bonds (distance) C4'-P energy: -145.982 bonds (distance) P-C4' energy: -152.456 flat angles C4'-P-C4' energy: -182.077 flat angles P-C4'-P energy: -114.832 tors. eta vs tors. theta energy: -257.790 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2589.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.046861 (E_RNA) where: Base-Base interactions energy: -1758.750 where: short stacking energy: -733.715 Base-Backbone interact. energy: 1.108 local terms energy: -837.404575 where: bonds (distance) C4'-P energy: -170.351 bonds (distance) P-C4' energy: -159.344 flat angles C4'-P-C4' energy: -182.197 flat angles P-C4'-P energy: -106.189 tors. eta vs tors. theta energy: -219.324 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2500.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.318589 (E_RNA) where: Base-Base interactions energy: -1703.640 where: short stacking energy: -698.262 Base-Backbone interact. energy: -0.808 local terms energy: -805.871020 where: bonds (distance) C4'-P energy: -150.699 bonds (distance) P-C4' energy: -167.380 flat angles C4'-P-C4' energy: -179.429 flat angles P-C4'-P energy: -101.238 tors. eta vs tors. theta energy: -207.125 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2287.411124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.411124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.167290 (E_RNA) where: Base-Base interactions energy: -1553.767 where: short stacking energy: -649.025 Base-Backbone interact. energy: -0.168 local terms energy: -740.232386 where: bonds (distance) C4'-P energy: -146.406 bonds (distance) P-C4' energy: -136.414 flat angles C4'-P-C4' energy: -172.451 flat angles P-C4'-P energy: -82.331 tors. eta vs tors. theta energy: -202.631 Dist. restrs. and SS energy: 6.756 (S_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: -2013.495430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.495430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.494048 (E_RNA) where: Base-Base interactions energy: -1381.768 where: short stacking energy: -562.807 Base-Backbone interact. energy: -1.385 local terms energy: -660.341823 where: bonds (distance) C4'-P energy: -136.346 bonds (distance) P-C4' energy: -117.094 flat angles C4'-P-C4' energy: -170.062 flat angles P-C4'-P energy: -82.590 tors. eta vs tors. theta energy: -154.249 Dist. restrs. and SS energy: 29.999 (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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -2024.911062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.911062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.853268 (E_RNA) where: Base-Base interactions energy: -1379.230 where: short stacking energy: -556.767 Base-Backbone interact. energy: 0.280 local terms energy: -663.903487 where: bonds (distance) C4'-P energy: -140.410 bonds (distance) P-C4' energy: -141.999 flat angles C4'-P-C4' energy: -152.324 flat angles P-C4'-P energy: -88.268 tors. eta vs tors. theta energy: -140.902 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -3261.198274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.198274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3265.368797 (E_RNA) where: Base-Base interactions energy: -2236.704 where: short stacking energy: -908.589 Base-Backbone interact. energy: -6.731 local terms energy: -1021.934231 where: bonds (distance) C4'-P energy: -179.748 bonds (distance) P-C4' energy: -180.061 flat angles C4'-P-C4' energy: -214.308 flat angles P-C4'-P energy: -152.986 tors. eta vs tors. theta energy: -294.832 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -3159.989481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.989481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.209388 (E_RNA) where: Base-Base interactions energy: -2191.882 where: short stacking energy: -862.453 Base-Backbone interact. energy: -2.828 local terms energy: -967.499961 where: bonds (distance) C4'-P energy: -178.330 bonds (distance) P-C4' energy: -191.576 flat angles C4'-P-C4' energy: -186.536 flat angles P-C4'-P energy: -131.568 tors. eta vs tors. theta energy: -279.490 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -3098.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.274905 (E_RNA) where: Base-Base interactions energy: -2111.741 where: short stacking energy: -868.260 Base-Backbone interact. energy: -2.002 local terms energy: -987.532514 where: bonds (distance) C4'-P energy: -175.066 bonds (distance) P-C4' energy: -193.519 flat angles C4'-P-C4' energy: -203.872 flat angles P-C4'-P energy: -135.483 tors. eta vs tors. theta energy: -279.593 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2897.520450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.520450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.461435 (E_RNA) where: Base-Base interactions energy: -1992.895 where: short stacking energy: -816.328 Base-Backbone interact. energy: -2.997 local terms energy: -905.569746 where: bonds (distance) C4'-P energy: -165.196 bonds (distance) P-C4' energy: -150.370 flat angles C4'-P-C4' energy: -204.462 flat angles P-C4'-P energy: -129.103 tors. eta vs tors. theta energy: -256.438 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2753.678892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.678892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.800312 (E_RNA) where: Base-Base interactions energy: -1882.545 where: short stacking energy: -785.747 Base-Backbone interact. energy: -2.573 local terms energy: -872.682268 where: bonds (distance) C4'-P energy: -158.139 bonds (distance) P-C4' energy: -165.286 flat angles C4'-P-C4' energy: -184.895 flat angles P-C4'-P energy: -114.976 tors. eta vs tors. theta energy: -249.386 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2583.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.371718 (E_RNA) where: Base-Base interactions energy: -1725.600 where: short stacking energy: -720.650 Base-Backbone interact. energy: 5.640 local terms energy: -868.411163 where: bonds (distance) C4'-P energy: -159.046 bonds (distance) P-C4' energy: -168.457 flat angles C4'-P-C4' energy: -195.005 flat angles P-C4'-P energy: -117.688 tors. eta vs tors. theta energy: -228.215 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2449.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.491621 (E_RNA) where: Base-Base interactions energy: -1688.967 where: short stacking energy: -681.198 Base-Backbone interact. energy: 0.807 local terms energy: -778.331272 where: bonds (distance) C4'-P energy: -133.267 bonds (distance) P-C4' energy: -145.718 flat angles C4'-P-C4' energy: -173.812 flat angles P-C4'-P energy: -134.171 tors. eta vs tors. theta energy: -191.364 Dist. restrs. and SS energy: 17.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2322.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.890366 (E_RNA) where: Base-Base interactions energy: -1552.555 where: short stacking energy: -617.144 Base-Backbone interact. energy: -2.768 local terms energy: -773.567299 where: bonds (distance) C4'-P energy: -158.865 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -179.948 flat angles P-C4'-P energy: -96.407 tors. eta vs tors. theta energy: -199.290 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: 261 Temperature: 1.300000 Total energy: -2028.164056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.164056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.010112 (E_RNA) where: Base-Base interactions energy: -1394.820 where: short stacking energy: -534.556 Base-Backbone interact. energy: -3.512 local terms energy: -650.677260 where: bonds (distance) C4'-P energy: -120.183 bonds (distance) P-C4' energy: -139.411 flat angles C4'-P-C4' energy: -148.428 flat angles P-C4'-P energy: -92.554 tors. eta vs tors. theta energy: -150.101 Dist. restrs. and SS energy: 20.846 (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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1937.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.314659 (E_RNA) where: Base-Base interactions energy: -1316.001 where: short stacking energy: -544.093 Base-Backbone interact. energy: -0.455 local terms energy: -640.858178 where: bonds (distance) C4'-P energy: -145.009 bonds (distance) P-C4' energy: -118.492 flat angles C4'-P-C4' energy: -144.067 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: -148.227 Dist. restrs. and SS energy: 19.350 (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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -3277.286471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.286471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.975447 (E_RNA) where: Base-Base interactions energy: -2255.106 where: short stacking energy: -930.933 Base-Backbone interact. energy: 4.858 local terms energy: -1031.727214 where: bonds (distance) C4'-P energy: -193.123 bonds (distance) P-C4' energy: -195.144 flat angles C4'-P-C4' energy: -211.930 flat angles P-C4'-P energy: -134.759 tors. eta vs tors. theta energy: -296.770 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -3156.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.117684 (E_RNA) where: Base-Base interactions energy: -2196.964 where: short stacking energy: -881.534 Base-Backbone interact. energy: 3.192 local terms energy: -965.345448 where: bonds (distance) C4'-P energy: -180.549 bonds (distance) P-C4' energy: -181.774 flat angles C4'-P-C4' energy: -196.516 flat angles P-C4'-P energy: -115.727 tors. eta vs tors. theta energy: -290.781 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -3057.015625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.015625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.662189 (E_RNA) where: Base-Base interactions energy: -2112.090 where: short stacking energy: -853.906 Base-Backbone interact. energy: -3.660 local terms energy: -944.911789 where: bonds (distance) C4'-P energy: -159.881 bonds (distance) P-C4' energy: -169.017 flat angles C4'-P-C4' energy: -213.500 flat angles P-C4'-P energy: -133.412 tors. eta vs tors. theta energy: -269.101 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2936.486318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.486318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.950693 (E_RNA) where: Base-Base interactions energy: -2042.259 where: short stacking energy: -833.732 Base-Backbone interact. energy: 1.079 local terms energy: -899.771358 where: bonds (distance) C4'-P energy: -161.505 bonds (distance) P-C4' energy: -148.363 flat angles C4'-P-C4' energy: -198.561 flat angles P-C4'-P energy: -123.833 tors. eta vs tors. theta energy: -267.509 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2782.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.883473 (E_RNA) where: Base-Base interactions energy: -1903.033 where: short stacking energy: -814.317 Base-Backbone interact. energy: 0.301 local terms energy: -884.151564 where: bonds (distance) C4'-P energy: -149.374 bonds (distance) P-C4' energy: -162.872 flat angles C4'-P-C4' energy: -194.596 flat angles P-C4'-P energy: -116.389 tors. eta vs tors. theta energy: -260.920 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2569.480875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.480875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.375343 (E_RNA) where: Base-Base interactions energy: -1768.120 where: short stacking energy: -714.380 Base-Backbone interact. energy: -1.099 local terms energy: -805.156430 where: bonds (distance) C4'-P energy: -155.287 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -173.887 flat angles P-C4'-P energy: -120.200 tors. eta vs tors. theta energy: -208.453 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2481.383508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.383508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.428943 (E_RNA) where: Base-Base interactions energy: -1700.124 where: short stacking energy: -698.785 Base-Backbone interact. energy: 0.980 local terms energy: -792.284961 where: bonds (distance) C4'-P energy: -146.304 bonds (distance) P-C4' energy: -137.984 flat angles C4'-P-C4' energy: -184.476 flat angles P-C4'-P energy: -113.542 tors. eta vs tors. theta energy: -209.978 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2359.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.028575 (E_RNA) where: Base-Base interactions energy: -1620.149 where: short stacking energy: -648.157 Base-Backbone interact. energy: -1.604 local terms energy: -742.275263 where: bonds (distance) C4'-P energy: -142.440 bonds (distance) P-C4' energy: -134.922 flat angles C4'-P-C4' energy: -153.819 flat angles P-C4'-P energy: -102.835 tors. eta vs tors. theta energy: -208.259 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2055.782373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.717436 (E_RNA) where: Base-Base interactions energy: -1408.937 where: short stacking energy: -552.381 Base-Backbone interact. energy: -2.597 local terms energy: -663.183127 where: bonds (distance) C4'-P energy: -132.722 bonds (distance) P-C4' energy: -137.723 flat angles C4'-P-C4' energy: -140.753 flat angles P-C4'-P energy: -102.372 tors. eta vs tors. theta energy: -149.612 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1959.604825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.604825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.823663 (E_RNA) where: Base-Base interactions energy: -1341.938 where: short stacking energy: -561.664 Base-Backbone interact. energy: 5.111 local terms energy: -655.996405 where: bonds (distance) C4'-P energy: -153.832 bonds (distance) P-C4' energy: -135.212 flat angles C4'-P-C4' energy: -155.156 flat angles P-C4'-P energy: -72.999 tors. eta vs tors. theta energy: -138.797 Dist. restrs. and SS energy: 33.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -3275.968792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.968792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.089833 (E_RNA) where: Base-Base interactions energy: -2264.051 where: short stacking energy: -943.089 Base-Backbone interact. energy: -1.650 local terms energy: -1014.388224 where: bonds (distance) C4'-P energy: -183.268 bonds (distance) P-C4' energy: -175.683 flat angles C4'-P-C4' energy: -215.858 flat angles P-C4'-P energy: -141.338 tors. eta vs tors. theta energy: -298.242 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -3232.985814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3232.985814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3236.012735 (E_RNA) where: Base-Base interactions energy: -2239.087 where: short stacking energy: -924.023 Base-Backbone interact. energy: -4.832 local terms energy: -992.093947 where: bonds (distance) C4'-P energy: -182.124 bonds (distance) P-C4' energy: -161.889 flat angles C4'-P-C4' energy: -214.327 flat angles P-C4'-P energy: -136.026 tors. eta vs tors. theta energy: -297.728 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -3053.083755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.083755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.857137 (E_RNA) where: Base-Base interactions energy: -2122.839 where: short stacking energy: -859.476 Base-Backbone interact. energy: -2.744 local terms energy: -931.273542 where: bonds (distance) C4'-P energy: -173.448 bonds (distance) P-C4' energy: -169.946 flat angles C4'-P-C4' energy: -193.987 flat angles P-C4'-P energy: -133.287 tors. eta vs tors. theta energy: -260.606 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2894.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.023461 (E_RNA) where: Base-Base interactions energy: -1992.753 where: short stacking energy: -842.091 Base-Backbone interact. energy: -3.792 local terms energy: -904.478271 where: bonds (distance) C4'-P energy: -152.079 bonds (distance) P-C4' energy: -162.809 flat angles C4'-P-C4' energy: -205.222 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -276.417 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2788.863208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.863208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.836850 (E_RNA) where: Base-Base interactions energy: -1903.028 where: short stacking energy: -812.289 Base-Backbone interact. energy: -3.640 local terms energy: -886.168471 where: bonds (distance) C4'-P energy: -150.688 bonds (distance) P-C4' energy: -169.828 flat angles C4'-P-C4' energy: -191.505 flat angles P-C4'-P energy: -125.469 tors. eta vs tors. theta energy: -248.677 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2554.646614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.646614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.949491 (E_RNA) where: Base-Base interactions energy: -1730.852 where: short stacking energy: -695.078 Base-Backbone interact. energy: 0.949 local terms energy: -828.046756 where: bonds (distance) C4'-P energy: -158.956 bonds (distance) P-C4' energy: -177.039 flat angles C4'-P-C4' energy: -175.403 flat angles P-C4'-P energy: -106.932 tors. eta vs tors. theta energy: -209.716 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2486.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.819989 (E_RNA) where: Base-Base interactions energy: -1673.857 where: short stacking energy: -688.854 Base-Backbone interact. energy: -1.525 local terms energy: -821.437398 where: bonds (distance) C4'-P energy: -144.519 bonds (distance) P-C4' energy: -158.980 flat angles C4'-P-C4' energy: -168.930 flat angles P-C4'-P energy: -123.317 tors. eta vs tors. theta energy: -225.692 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2282.775011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.775011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.484752 (E_RNA) where: Base-Base interactions energy: -1553.226 where: short stacking energy: -619.978 Base-Backbone interact. energy: 1.575 local terms energy: -739.833129 where: bonds (distance) C4'-P energy: -146.807 bonds (distance) P-C4' energy: -148.672 flat angles C4'-P-C4' energy: -172.447 flat angles P-C4'-P energy: -89.069 tors. eta vs tors. theta energy: -182.839 Dist. restrs. and SS energy: 8.710 (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: 263 Temperature: 1.300000 Total energy: -2047.825018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.825018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.049888 (E_RNA) where: Base-Base interactions energy: -1405.797 where: short stacking energy: -552.634 Base-Backbone interact. energy: 0.796 local terms energy: -669.048790 where: bonds (distance) C4'-P energy: -136.096 bonds (distance) P-C4' energy: -137.111 flat angles C4'-P-C4' energy: -146.867 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -160.240 Dist. restrs. and SS energy: 26.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1898.992216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.992216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.964155 (E_RNA) where: Base-Base interactions energy: -1340.524 where: short stacking energy: -524.431 Base-Backbone interact. energy: 1.315 local terms energy: -587.754659 where: bonds (distance) C4'-P energy: -129.825 bonds (distance) P-C4' energy: -109.626 flat angles C4'-P-C4' energy: -129.631 flat angles P-C4'-P energy: -92.697 tors. eta vs tors. theta energy: -125.975 Dist. restrs. and SS energy: 27.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -3274.426394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.426394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.343599 (E_RNA) where: Base-Base interactions energy: -2272.711 where: short stacking energy: -921.759 Base-Backbone interact. energy: -3.821 local terms energy: -1003.811694 where: bonds (distance) C4'-P energy: -187.812 bonds (distance) P-C4' energy: -183.369 flat angles C4'-P-C4' energy: -208.750 flat angles P-C4'-P energy: -135.306 tors. eta vs tors. theta energy: -288.574 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -3190.462143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.462143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.434788 (E_RNA) where: Base-Base interactions energy: -2191.251 where: short stacking energy: -911.303 Base-Backbone interact. energy: 2.999 local terms energy: -1005.182291 where: bonds (distance) C4'-P energy: -168.164 bonds (distance) P-C4' energy: -173.483 flat angles C4'-P-C4' energy: -215.008 flat angles P-C4'-P energy: -141.949 tors. eta vs tors. theta energy: -306.578 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -3084.679141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.679141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.202602 (E_RNA) where: Base-Base interactions energy: -2126.007 where: short stacking energy: -865.778 Base-Backbone interact. energy: -4.442 local terms energy: -958.753944 where: bonds (distance) C4'-P energy: -162.625 bonds (distance) P-C4' energy: -185.021 flat angles C4'-P-C4' energy: -197.184 flat angles P-C4'-P energy: -137.944 tors. eta vs tors. theta energy: -275.979 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2895.543649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.543649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.687904 (E_RNA) where: Base-Base interactions energy: -2002.526 where: short stacking energy: -850.083 Base-Backbone interact. energy: -2.321 local terms energy: -894.841205 where: bonds (distance) C4'-P energy: -148.864 bonds (distance) P-C4' energy: -173.143 flat angles C4'-P-C4' energy: -183.801 flat angles P-C4'-P energy: -124.343 tors. eta vs tors. theta energy: -264.689 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2804.423153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.884278 (E_RNA) where: Base-Base interactions energy: -1930.559 where: short stacking energy: -784.780 Base-Backbone interact. energy: 4.437 local terms energy: -883.761849 where: bonds (distance) C4'-P energy: -163.294 bonds (distance) P-C4' energy: -156.336 flat angles C4'-P-C4' energy: -181.189 flat angles P-C4'-P energy: -126.314 tors. eta vs tors. theta energy: -256.629 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2585.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.815747 (E_RNA) where: Base-Base interactions energy: -1742.937 where: short stacking energy: -706.496 Base-Backbone interact. energy: 3.504 local terms energy: -851.382974 where: bonds (distance) C4'-P energy: -159.574 bonds (distance) P-C4' energy: -169.108 flat angles C4'-P-C4' energy: -195.671 flat angles P-C4'-P energy: -107.169 tors. eta vs tors. theta energy: -219.860 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2424.378390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.829817 (E_RNA) where: Base-Base interactions energy: -1649.133 where: short stacking energy: -677.535 Base-Backbone interact. energy: -0.874 local terms energy: -789.822305 where: bonds (distance) C4'-P energy: -143.545 bonds (distance) P-C4' energy: -159.221 flat angles C4'-P-C4' energy: -175.106 flat angles P-C4'-P energy: -104.368 tors. eta vs tors. theta energy: -207.582 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2419.214225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.214225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.913584 (E_RNA) where: Base-Base interactions energy: -1679.160 where: short stacking energy: -669.871 Base-Backbone interact. energy: -1.297 local terms energy: -742.456753 where: bonds (distance) C4'-P energy: -120.589 bonds (distance) P-C4' energy: -139.701 flat angles C4'-P-C4' energy: -162.185 flat angles P-C4'-P energy: -122.287 tors. eta vs tors. theta energy: -197.695 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2073.171524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.171524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.823262 (E_RNA) where: Base-Base interactions energy: -1372.961 where: short stacking energy: -566.850 Base-Backbone interact. energy: -0.132 local terms energy: -725.731007 where: bonds (distance) C4'-P energy: -146.226 bonds (distance) P-C4' energy: -158.592 flat angles C4'-P-C4' energy: -154.576 flat angles P-C4'-P energy: -91.753 tors. eta vs tors. theta energy: -174.584 Dist. restrs. and SS energy: 25.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1926.743326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.743963 (E_RNA) where: Base-Base interactions energy: -1277.475 where: short stacking energy: -499.784 Base-Backbone interact. energy: -0.955 local terms energy: -670.314094 where: bonds (distance) C4'-P energy: -140.441 bonds (distance) P-C4' energy: -144.111 flat angles C4'-P-C4' energy: -158.795 flat angles P-C4'-P energy: -99.666 tors. eta vs tors. theta energy: -127.301 Dist. restrs. and SS energy: 22.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -3267.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.807250 (E_RNA) where: Base-Base interactions energy: -2244.279 where: short stacking energy: -912.911 Base-Backbone interact. energy: -3.860 local terms energy: -1023.668146 where: bonds (distance) C4'-P energy: -177.336 bonds (distance) P-C4' energy: -182.617 flat angles C4'-P-C4' energy: -215.277 flat angles P-C4'-P energy: -147.974 tors. eta vs tors. theta energy: -300.463 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -3170.839741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.839741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.672387 (E_RNA) where: Base-Base interactions energy: -2200.482 where: short stacking energy: -942.689 Base-Backbone interact. energy: -3.472 local terms energy: -969.718065 where: bonds (distance) C4'-P energy: -161.787 bonds (distance) P-C4' energy: -173.988 flat angles C4'-P-C4' energy: -204.852 flat angles P-C4'-P energy: -138.002 tors. eta vs tors. theta energy: -291.089 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -3115.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.036509 (E_RNA) where: Base-Base interactions energy: -2156.322 where: short stacking energy: -864.445 Base-Backbone interact. energy: 1.757 local terms energy: -964.471610 where: bonds (distance) C4'-P energy: -174.881 bonds (distance) P-C4' energy: -170.360 flat angles C4'-P-C4' energy: -207.810 flat angles P-C4'-P energy: -134.452 tors. eta vs tors. theta energy: -276.969 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2921.930594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.930594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.581153 (E_RNA) where: Base-Base interactions energy: -2007.471 where: short stacking energy: -828.572 Base-Backbone interact. energy: -5.396 local terms energy: -917.714575 where: bonds (distance) C4'-P energy: -158.764 bonds (distance) P-C4' energy: -153.324 flat angles C4'-P-C4' energy: -209.073 flat angles P-C4'-P energy: -135.313 tors. eta vs tors. theta energy: -261.241 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2777.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.858498 (E_RNA) where: Base-Base interactions energy: -1895.052 where: short stacking energy: -800.404 Base-Backbone interact. energy: 1.123 local terms energy: -886.929277 where: bonds (distance) C4'-P energy: -173.137 bonds (distance) P-C4' energy: -174.097 flat angles C4'-P-C4' energy: -187.351 flat angles P-C4'-P energy: -107.271 tors. eta vs tors. theta energy: -245.073 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2589.415547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.415547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.623151 (E_RNA) where: Base-Base interactions energy: -1814.253 where: short stacking energy: -729.801 Base-Backbone interact. energy: 1.566 local terms energy: -780.936956 where: bonds (distance) C4'-P energy: -135.288 bonds (distance) P-C4' energy: -154.264 flat angles C4'-P-C4' energy: -164.861 flat angles P-C4'-P energy: -115.000 tors. eta vs tors. theta energy: -211.523 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2424.537698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.537698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.223786 (E_RNA) where: Base-Base interactions energy: -1644.468 where: short stacking energy: -705.747 Base-Backbone interact. energy: 0.369 local terms energy: -794.124587 where: bonds (distance) C4'-P energy: -124.117 bonds (distance) P-C4' energy: -165.165 flat angles C4'-P-C4' energy: -176.882 flat angles P-C4'-P energy: -117.382 tors. eta vs tors. theta energy: -210.579 Dist. restrs. and SS energy: 13.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2439.620531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.620531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.395407 (E_RNA) where: Base-Base interactions energy: -1678.667 where: short stacking energy: -670.623 Base-Backbone interact. energy: -0.497 local terms energy: -770.231133 where: bonds (distance) C4'-P energy: -141.950 bonds (distance) P-C4' energy: -143.565 flat angles C4'-P-C4' energy: -167.945 flat angles P-C4'-P energy: -105.033 tors. eta vs tors. theta energy: -211.738 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2075.446774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.446774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.721504 (E_RNA) where: Base-Base interactions energy: -1386.298 where: short stacking energy: -530.199 Base-Backbone interact. energy: -0.315 local terms energy: -713.108292 where: bonds (distance) C4'-P energy: -156.696 bonds (distance) P-C4' energy: -126.943 flat angles C4'-P-C4' energy: -162.808 flat angles P-C4'-P energy: -110.580 tors. eta vs tors. theta energy: -156.081 Dist. restrs. and SS energy: 24.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1876.014008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.014008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.327183 (E_RNA) where: Base-Base interactions energy: -1304.492 where: short stacking energy: -508.788 Base-Backbone interact. energy: 2.750 local terms energy: -604.584782 where: bonds (distance) C4'-P energy: -132.493 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -121.272 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -113.157 Dist. restrs. and SS energy: 30.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -3281.613766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.613766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.460933 (E_RNA) where: Base-Base interactions energy: -2279.735 where: short stacking energy: -923.323 Base-Backbone interact. energy: 2.989 local terms energy: -1009.714902 where: bonds (distance) C4'-P energy: -175.790 bonds (distance) P-C4' energy: -184.470 flat angles C4'-P-C4' energy: -214.290 flat angles P-C4'-P energy: -141.526 tors. eta vs tors. theta energy: -293.639 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -3176.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.089171 (E_RNA) where: Base-Base interactions energy: -2179.938 where: short stacking energy: -892.724 Base-Backbone interact. energy: -0.725 local terms energy: -998.425515 where: bonds (distance) C4'-P energy: -177.864 bonds (distance) P-C4' energy: -170.531 flat angles C4'-P-C4' energy: -212.118 flat angles P-C4'-P energy: -149.072 tors. eta vs tors. theta energy: -288.840 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: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -3060.291806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.291806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.264739 (E_RNA) where: Base-Base interactions energy: -2069.511 where: short stacking energy: -854.806 Base-Backbone interact. energy: -0.261 local terms energy: -995.492733 where: bonds (distance) C4'-P energy: -168.752 bonds (distance) P-C4' energy: -193.988 flat angles C4'-P-C4' energy: -195.296 flat angles P-C4'-P energy: -157.741 tors. eta vs tors. theta energy: -279.715 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2905.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.992956 (E_RNA) where: Base-Base interactions energy: -1974.369 where: short stacking energy: -838.957 Base-Backbone interact. energy: -1.784 local terms energy: -935.839819 where: bonds (distance) C4'-P energy: -178.172 bonds (distance) P-C4' energy: -170.482 flat angles C4'-P-C4' energy: -195.150 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -275.231 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2821.616899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.616899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.106029 (E_RNA) where: Base-Base interactions energy: -1952.303 where: short stacking energy: -810.356 Base-Backbone interact. energy: 1.123 local terms energy: -872.926596 where: bonds (distance) C4'-P energy: -141.144 bonds (distance) P-C4' energy: -169.013 flat angles C4'-P-C4' energy: -203.644 flat angles P-C4'-P energy: -109.068 tors. eta vs tors. theta energy: -250.058 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2541.887649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.887649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.156861 (E_RNA) where: Base-Base interactions energy: -1752.195 where: short stacking energy: -720.850 Base-Backbone interact. energy: 1.815 local terms energy: -795.776667 where: bonds (distance) C4'-P energy: -142.983 bonds (distance) P-C4' energy: -144.444 flat angles C4'-P-C4' energy: -182.273 flat angles P-C4'-P energy: -115.919 tors. eta vs tors. theta energy: -210.157 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2418.924570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.924570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.944257 (E_RNA) where: Base-Base interactions energy: -1677.807 where: short stacking energy: -648.965 Base-Backbone interact. energy: 3.489 local terms energy: -756.625403 where: bonds (distance) C4'-P energy: -123.953 bonds (distance) P-C4' energy: -155.285 flat angles C4'-P-C4' energy: -180.170 flat angles P-C4'-P energy: -109.236 tors. eta vs tors. theta energy: -187.982 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2379.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.327513 (E_RNA) where: Base-Base interactions energy: -1642.826 where: short stacking energy: -687.965 Base-Backbone interact. energy: -0.870 local terms energy: -741.631975 where: bonds (distance) C4'-P energy: -138.007 bonds (distance) P-C4' energy: -144.867 flat angles C4'-P-C4' energy: -146.871 flat angles P-C4'-P energy: -102.805 tors. eta vs tors. theta energy: -209.083 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2079.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.403692 (E_RNA) where: Base-Base interactions energy: -1410.793 where: short stacking energy: -581.511 Base-Backbone interact. energy: 0.384 local terms energy: -687.994066 where: bonds (distance) C4'-P energy: -165.843 bonds (distance) P-C4' energy: -121.105 flat angles C4'-P-C4' energy: -144.725 flat angles P-C4'-P energy: -99.584 tors. eta vs tors. theta energy: -156.737 Dist. restrs. and SS energy: 19.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1796.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.386752 (E_RNA) where: Base-Base interactions energy: -1197.603 where: short stacking energy: -460.133 Base-Backbone interact. energy: -4.285 local terms energy: -636.499011 where: bonds (distance) C4'-P energy: -146.146 bonds (distance) P-C4' energy: -175.690 flat angles C4'-P-C4' energy: -128.341 flat angles P-C4'-P energy: -71.617 tors. eta vs tors. theta energy: -114.706 Dist. restrs. and SS energy: 41.819 (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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3284.213471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.213471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.955096 (E_RNA) where: Base-Base interactions energy: -2293.797 where: short stacking energy: -926.475 Base-Backbone interact. energy: 4.885 local terms energy: -998.042518 where: bonds (distance) C4'-P energy: -173.877 bonds (distance) P-C4' energy: -184.285 flat angles C4'-P-C4' energy: -204.833 flat angles P-C4'-P energy: -142.616 tors. eta vs tors. theta energy: -292.432 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -3186.567264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.567264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3189.225334 (E_RNA) where: Base-Base interactions energy: -2199.397 where: short stacking energy: -917.574 Base-Backbone interact. energy: -4.167 local terms energy: -985.660988 where: bonds (distance) C4'-P energy: -182.991 bonds (distance) P-C4' energy: -182.032 flat angles C4'-P-C4' energy: -203.583 flat angles P-C4'-P energy: -124.208 tors. eta vs tors. theta energy: -292.848 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -3065.766693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.766693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.141926 (E_RNA) where: Base-Base interactions energy: -2162.028 where: short stacking energy: -886.663 Base-Backbone interact. energy: -3.066 local terms energy: -904.047997 where: bonds (distance) C4'-P energy: -149.898 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -206.093 flat angles P-C4'-P energy: -128.401 tors. eta vs tors. theta energy: -280.044 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2905.476346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.476346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.029674 (E_RNA) where: Base-Base interactions energy: -1986.720 where: short stacking energy: -835.657 Base-Backbone interact. energy: 1.626 local terms energy: -923.936401 where: bonds (distance) C4'-P energy: -186.801 bonds (distance) P-C4' energy: -165.598 flat angles C4'-P-C4' energy: -184.395 flat angles P-C4'-P energy: -123.538 tors. eta vs tors. theta energy: -263.605 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2830.417651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.417651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.621129 (E_RNA) where: Base-Base interactions energy: -1945.665 where: short stacking energy: -805.725 Base-Backbone interact. energy: 0.568 local terms energy: -889.524002 where: bonds (distance) C4'-P energy: -165.487 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -186.597 flat angles P-C4'-P energy: -128.793 tors. eta vs tors. theta energy: -254.419 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2597.480005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.480005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.466072 (E_RNA) where: Base-Base interactions energy: -1763.644 where: short stacking energy: -765.203 Base-Backbone interact. energy: 3.321 local terms energy: -843.143306 where: bonds (distance) C4'-P energy: -151.125 bonds (distance) P-C4' energy: -153.756 flat angles C4'-P-C4' energy: -188.895 flat angles P-C4'-P energy: -101.195 tors. eta vs tors. theta energy: -248.174 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2456.984490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.984490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.010781 (E_RNA) where: Base-Base interactions energy: -1694.102 where: short stacking energy: -709.816 Base-Backbone interact. energy: 1.395 local terms energy: -772.303344 where: bonds (distance) C4'-P energy: -136.038 bonds (distance) P-C4' energy: -146.815 flat angles C4'-P-C4' energy: -186.105 flat angles P-C4'-P energy: -102.236 tors. eta vs tors. theta energy: -201.109 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2366.304255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.304255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.415642 (E_RNA) where: Base-Base interactions energy: -1622.920 where: short stacking energy: -658.860 Base-Backbone interact. energy: 1.575 local terms energy: -753.070303 where: bonds (distance) C4'-P energy: -138.413 bonds (distance) P-C4' energy: -147.524 flat angles C4'-P-C4' energy: -164.168 flat angles P-C4'-P energy: -95.975 tors. eta vs tors. theta energy: -206.990 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2048.866083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.866083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.959157 (E_RNA) where: Base-Base interactions energy: -1414.510 where: short stacking energy: -571.337 Base-Backbone interact. energy: 5.149 local terms energy: -662.598994 where: bonds (distance) C4'-P energy: -132.156 bonds (distance) P-C4' energy: -134.194 flat angles C4'-P-C4' energy: -149.885 flat angles P-C4'-P energy: -93.154 tors. eta vs tors. theta energy: -153.210 Dist. restrs. and SS energy: 23.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1845.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.068023 (E_RNA) where: Base-Base interactions energy: -1250.594 where: short stacking energy: -481.574 Base-Backbone interact. energy: 1.671 local terms energy: -622.145040 where: bonds (distance) C4'-P energy: -129.843 bonds (distance) P-C4' energy: -137.937 flat angles C4'-P-C4' energy: -145.914 flat angles P-C4'-P energy: -78.672 tors. eta vs tors. theta energy: -129.779 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -3305.208911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.208911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.246949 (E_RNA) where: Base-Base interactions energy: -2278.494 where: short stacking energy: -923.011 Base-Backbone interact. energy: 0.651 local terms energy: -1031.404809 where: bonds (distance) C4'-P energy: -185.042 bonds (distance) P-C4' energy: -172.383 flat angles C4'-P-C4' energy: -225.968 flat angles P-C4'-P energy: -145.582 tors. eta vs tors. theta energy: -302.430 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -3166.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.665340 (E_RNA) where: Base-Base interactions energy: -2172.174 where: short stacking energy: -893.362 Base-Backbone interact. energy: 0.581 local terms energy: -1000.072229 where: bonds (distance) C4'-P energy: -176.262 bonds (distance) P-C4' energy: -176.071 flat angles C4'-P-C4' energy: -211.015 flat angles P-C4'-P energy: -141.799 tors. eta vs tors. theta energy: -294.926 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -3067.322333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.322333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.031266 (E_RNA) where: Base-Base interactions energy: -2146.817 where: short stacking energy: -871.005 Base-Backbone interact. energy: 4.529 local terms energy: -928.743045 where: bonds (distance) C4'-P energy: -170.720 bonds (distance) P-C4' energy: -169.576 flat angles C4'-P-C4' energy: -194.391 flat angles P-C4'-P energy: -116.978 tors. eta vs tors. theta energy: -277.078 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2875.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.618537 (E_RNA) where: Base-Base interactions energy: -1972.204 where: short stacking energy: -823.272 Base-Backbone interact. energy: -1.556 local terms energy: -905.858228 where: bonds (distance) C4'-P energy: -156.387 bonds (distance) P-C4' energy: -169.120 flat angles C4'-P-C4' energy: -201.632 flat angles P-C4'-P energy: -128.387 tors. eta vs tors. theta energy: -250.332 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2830.739104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.739104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.836894 (E_RNA) where: Base-Base interactions energy: -1933.926 where: short stacking energy: -790.811 Base-Backbone interact. energy: -3.976 local terms energy: -898.934458 where: bonds (distance) C4'-P energy: -159.700 bonds (distance) P-C4' energy: -170.884 flat angles C4'-P-C4' energy: -188.034 flat angles P-C4'-P energy: -122.409 tors. eta vs tors. theta energy: -257.907 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: 268 Temperature: 1.150000 Total energy: -2620.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.121472 (E_RNA) where: Base-Base interactions energy: -1787.223 where: short stacking energy: -759.599 Base-Backbone interact. energy: -1.387 local terms energy: -835.511854 where: bonds (distance) C4'-P energy: -154.236 bonds (distance) P-C4' energy: -145.183 flat angles C4'-P-C4' energy: -169.598 flat angles P-C4'-P energy: -126.777 tors. eta vs tors. theta energy: -239.717 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2459.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.207247 (E_RNA) where: Base-Base interactions energy: -1695.717 where: short stacking energy: -666.708 Base-Backbone interact. energy: -1.748 local terms energy: -769.742125 where: bonds (distance) C4'-P energy: -147.846 bonds (distance) P-C4' energy: -130.248 flat angles C4'-P-C4' energy: -171.671 flat angles P-C4'-P energy: -114.698 tors. eta vs tors. theta energy: -205.279 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2338.950636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.950636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.316846 (E_RNA) where: Base-Base interactions energy: -1617.043 where: short stacking energy: -652.401 Base-Backbone interact. energy: -1.173 local terms energy: -729.101263 where: bonds (distance) C4'-P energy: -125.949 bonds (distance) P-C4' energy: -144.572 flat angles C4'-P-C4' energy: -165.452 flat angles P-C4'-P energy: -104.942 tors. eta vs tors. theta energy: -188.186 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2123.926167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.926167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.447344 (E_RNA) where: Base-Base interactions energy: -1416.145 where: short stacking energy: -561.221 Base-Backbone interact. energy: 2.700 local terms energy: -737.002303 where: bonds (distance) C4'-P energy: -136.305 bonds (distance) P-C4' energy: -146.711 flat angles C4'-P-C4' energy: -170.779 flat angles P-C4'-P energy: -113.553 tors. eta vs tors. theta energy: -169.654 Dist. restrs. and SS energy: 26.521 (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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1922.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.182520 (E_RNA) where: Base-Base interactions energy: -1305.492 where: short stacking energy: -502.481 Base-Backbone interact. energy: 3.214 local terms energy: -642.904377 where: bonds (distance) C4'-P energy: -143.606 bonds (distance) P-C4' energy: -138.439 flat angles C4'-P-C4' energy: -149.898 flat angles P-C4'-P energy: -76.414 tors. eta vs tors. theta energy: -134.548 Dist. restrs. and SS energy: 22.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -3277.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.350434 (E_RNA) where: Base-Base interactions energy: -2262.459 where: short stacking energy: -897.870 Base-Backbone interact. energy: -1.623 local terms energy: -1017.269101 where: bonds (distance) C4'-P energy: -176.779 bonds (distance) P-C4' energy: -196.211 flat angles C4'-P-C4' energy: -211.799 flat angles P-C4'-P energy: -139.327 tors. eta vs tors. theta energy: -293.153 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -3133.759911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.759911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.488716 (E_RNA) where: Base-Base interactions energy: -2166.327 where: short stacking energy: -883.990 Base-Backbone interact. energy: -1.510 local terms energy: -968.651715 where: bonds (distance) C4'-P energy: -189.484 bonds (distance) P-C4' energy: -166.646 flat angles C4'-P-C4' energy: -196.201 flat angles P-C4'-P energy: -134.291 tors. eta vs tors. theta energy: -282.029 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -3090.147922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.147922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.828338 (E_RNA) where: Base-Base interactions energy: -2138.076 where: short stacking energy: -881.446 Base-Backbone interact. energy: -4.190 local terms energy: -951.562976 where: bonds (distance) C4'-P energy: -170.913 bonds (distance) P-C4' energy: -178.597 flat angles C4'-P-C4' energy: -192.434 flat angles P-C4'-P energy: -126.153 tors. eta vs tors. theta energy: -283.465 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2885.876242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.876242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.843646 (E_RNA) where: Base-Base interactions energy: -1956.903 where: short stacking energy: -793.284 Base-Backbone interact. energy: 0.994 local terms energy: -933.935002 where: bonds (distance) C4'-P energy: -160.352 bonds (distance) P-C4' energy: -188.755 flat angles C4'-P-C4' energy: -203.606 flat angles P-C4'-P energy: -118.713 tors. eta vs tors. theta energy: -262.509 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2779.884005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.884005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.144636 (E_RNA) where: Base-Base interactions energy: -1899.454 where: short stacking energy: -771.710 Base-Backbone interact. energy: -1.015 local terms energy: -883.675155 where: bonds (distance) C4'-P energy: -159.280 bonds (distance) P-C4' energy: -164.683 flat angles C4'-P-C4' energy: -190.607 flat angles P-C4'-P energy: -118.723 tors. eta vs tors. theta energy: -250.383 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2566.809690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.809690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.987994 (E_RNA) where: Base-Base interactions energy: -1708.864 where: short stacking energy: -723.938 Base-Backbone interact. energy: -1.251 local terms energy: -860.873234 where: bonds (distance) C4'-P energy: -157.481 bonds (distance) P-C4' energy: -166.531 flat angles C4'-P-C4' energy: -178.825 flat angles P-C4'-P energy: -113.328 tors. eta vs tors. theta energy: -244.708 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2470.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.709682 (E_RNA) where: Base-Base interactions energy: -1676.738 where: short stacking energy: -708.562 Base-Backbone interact. energy: -2.713 local terms energy: -800.258691 where: bonds (distance) C4'-P energy: -158.982 bonds (distance) P-C4' energy: -153.002 flat angles C4'-P-C4' energy: -175.685 flat angles P-C4'-P energy: -84.639 tors. eta vs tors. theta energy: -227.951 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2354.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.462096 (E_RNA) where: Base-Base interactions energy: -1638.896 where: short stacking energy: -689.411 Base-Backbone interact. energy: -2.532 local terms energy: -719.034350 where: bonds (distance) C4'-P energy: -125.380 bonds (distance) P-C4' energy: -155.161 flat angles C4'-P-C4' energy: -143.410 flat angles P-C4'-P energy: -100.684 tors. eta vs tors. theta energy: -194.400 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2142.762462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.762462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.912564 (E_RNA) where: Base-Base interactions energy: -1474.641 where: short stacking energy: -616.158 Base-Backbone interact. energy: 6.455 local terms energy: -689.726898 where: bonds (distance) C4'-P energy: -135.842 bonds (distance) P-C4' energy: -151.272 flat angles C4'-P-C4' energy: -152.080 flat angles P-C4'-P energy: -88.058 tors. eta vs tors. theta energy: -162.475 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -2010.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.368428 (E_RNA) where: Base-Base interactions energy: -1360.339 where: short stacking energy: -563.559 Base-Backbone interact. energy: 4.966 local terms energy: -681.994961 where: bonds (distance) C4'-P energy: -145.990 bonds (distance) P-C4' energy: -147.980 flat angles C4'-P-C4' energy: -151.086 flat angles P-C4'-P energy: -90.759 tors. eta vs tors. theta energy: -146.180 Dist. restrs. and SS energy: 26.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -3248.405007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.405007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.974912 (E_RNA) where: Base-Base interactions energy: -2230.317 where: short stacking energy: -925.445 Base-Backbone interact. energy: -0.333 local terms energy: -1022.324739 where: bonds (distance) C4'-P energy: -181.746 bonds (distance) P-C4' energy: -198.759 flat angles C4'-P-C4' energy: -201.333 flat angles P-C4'-P energy: -143.669 tors. eta vs tors. theta energy: -296.818 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -3112.511010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.511010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.378696 (E_RNA) where: Base-Base interactions energy: -2132.355 where: short stacking energy: -887.898 Base-Backbone interact. energy: -0.640 local terms energy: -982.383794 where: bonds (distance) C4'-P energy: -168.608 bonds (distance) P-C4' energy: -185.315 flat angles C4'-P-C4' energy: -195.418 flat angles P-C4'-P energy: -141.298 tors. eta vs tors. theta energy: -291.745 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -3056.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.612775 (E_RNA) where: Base-Base interactions energy: -2140.436 where: short stacking energy: -849.203 Base-Backbone interact. energy: -2.276 local terms energy: -917.901332 where: bonds (distance) C4'-P energy: -168.405 bonds (distance) P-C4' energy: -171.110 flat angles C4'-P-C4' energy: -199.869 flat angles P-C4'-P energy: -111.407 tors. eta vs tors. theta energy: -267.111 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2864.453204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.453204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.947548 (E_RNA) where: Base-Base interactions energy: -1976.852 where: short stacking energy: -818.904 Base-Backbone interact. energy: -2.943 local terms energy: -889.152523 where: bonds (distance) C4'-P energy: -160.288 bonds (distance) P-C4' energy: -154.906 flat angles C4'-P-C4' energy: -194.518 flat angles P-C4'-P energy: -117.749 tors. eta vs tors. theta energy: -261.692 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: 270 Temperature: 1.100000 Total energy: -2725.590763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.590763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.578777 (E_RNA) where: Base-Base interactions energy: -1876.395 where: short stacking energy: -773.290 Base-Backbone interact. energy: -0.870 local terms energy: -861.313875 where: bonds (distance) C4'-P energy: -165.416 bonds (distance) P-C4' energy: -162.352 flat angles C4'-P-C4' energy: -182.253 flat angles P-C4'-P energy: -104.353 tors. eta vs tors. theta energy: -246.940 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2573.032291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.032291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.693768 (E_RNA) where: Base-Base interactions energy: -1730.061 where: short stacking energy: -753.243 Base-Backbone interact. energy: 2.218 local terms energy: -853.850297 where: bonds (distance) C4'-P energy: -158.817 bonds (distance) P-C4' energy: -187.144 flat angles C4'-P-C4' energy: -184.503 flat angles P-C4'-P energy: -105.222 tors. eta vs tors. theta energy: -218.164 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2418.448906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.448906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.421653 (E_RNA) where: Base-Base interactions energy: -1656.129 where: short stacking energy: -662.272 Base-Backbone interact. energy: -2.144 local terms energy: -772.148390 where: bonds (distance) C4'-P energy: -147.655 bonds (distance) P-C4' energy: -135.106 flat angles C4'-P-C4' energy: -173.632 flat angles P-C4'-P energy: -104.496 tors. eta vs tors. theta energy: -211.260 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2298.769467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.769467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.222046 (E_RNA) where: Base-Base interactions energy: -1586.886 where: short stacking energy: -633.591 Base-Backbone interact. energy: 0.311 local terms energy: -730.646972 where: bonds (distance) C4'-P energy: -143.159 bonds (distance) P-C4' energy: -156.704 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -91.061 tors. eta vs tors. theta energy: -185.574 Dist. restrs. and SS energy: 18.453 (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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2074.023649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.023649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.392316 (E_RNA) where: Base-Base interactions energy: -1428.683 where: short stacking energy: -586.474 Base-Backbone interact. energy: 4.550 local terms energy: -670.258936 where: bonds (distance) C4'-P energy: -118.502 bonds (distance) P-C4' energy: -127.647 flat angles C4'-P-C4' energy: -155.878 flat angles P-C4'-P energy: -107.666 tors. eta vs tors. theta energy: -160.565 Dist. restrs. and SS energy: 20.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -2025.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.495241 (E_RNA) where: Base-Base interactions energy: -1370.996 where: short stacking energy: -570.552 Base-Backbone interact. energy: -4.282 local terms energy: -679.217121 where: bonds (distance) C4'-P energy: -127.406 bonds (distance) P-C4' energy: -149.902 flat angles C4'-P-C4' energy: -143.939 flat angles P-C4'-P energy: -98.067 tors. eta vs tors. theta energy: -159.903 Dist. restrs. and SS energy: 28.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -3277.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.032412 (E_RNA) where: Base-Base interactions energy: -2278.594 where: short stacking energy: -899.159 Base-Backbone interact. energy: 0.743 local terms energy: -1005.181400 where: bonds (distance) C4'-P energy: -175.602 bonds (distance) P-C4' energy: -181.855 flat angles C4'-P-C4' energy: -212.760 flat angles P-C4'-P energy: -144.117 tors. eta vs tors. theta energy: -290.846 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -3142.620679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.620679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.254675 (E_RNA) where: Base-Base interactions energy: -2135.761 where: short stacking energy: -880.161 Base-Backbone interact. energy: -2.090 local terms energy: -1007.403466 where: bonds (distance) C4'-P energy: -175.645 bonds (distance) P-C4' energy: -186.984 flat angles C4'-P-C4' energy: -211.856 flat angles P-C4'-P energy: -141.672 tors. eta vs tors. theta energy: -291.248 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -3046.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.590219 (E_RNA) where: Base-Base interactions energy: -2098.378 where: short stacking energy: -854.457 Base-Backbone interact. energy: -1.696 local terms energy: -949.515815 where: bonds (distance) C4'-P energy: -168.563 bonds (distance) P-C4' energy: -180.189 flat angles C4'-P-C4' energy: -198.647 flat angles P-C4'-P energy: -128.155 tors. eta vs tors. theta energy: -273.962 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2867.643775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.081499 (E_RNA) where: Base-Base interactions energy: -1927.806 where: short stacking energy: -839.414 Base-Backbone interact. energy: -5.193 local terms energy: -939.083146 where: bonds (distance) C4'-P energy: -169.817 bonds (distance) P-C4' energy: -172.704 flat angles C4'-P-C4' energy: -209.307 flat angles P-C4'-P energy: -129.085 tors. eta vs tors. theta energy: -258.170 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2788.271306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.271306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.157318 (E_RNA) where: Base-Base interactions energy: -1930.007 where: short stacking energy: -785.412 Base-Backbone interact. energy: -0.066 local terms energy: -869.084519 where: bonds (distance) C4'-P energy: -153.637 bonds (distance) P-C4' energy: -164.313 flat angles C4'-P-C4' energy: -190.391 flat angles P-C4'-P energy: -107.614 tors. eta vs tors. theta energy: -253.130 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2585.305745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.763010 (E_RNA) where: Base-Base interactions energy: -1753.268 where: short stacking energy: -744.848 Base-Backbone interact. energy: 1.770 local terms energy: -837.265031 where: bonds (distance) C4'-P energy: -157.011 bonds (distance) P-C4' energy: -155.789 flat angles C4'-P-C4' energy: -181.826 flat angles P-C4'-P energy: -124.783 tors. eta vs tors. theta energy: -217.856 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2420.295617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.295617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.220167 (E_RNA) where: Base-Base interactions energy: -1662.764 where: short stacking energy: -694.554 Base-Backbone interact. energy: -2.759 local terms energy: -765.696613 where: bonds (distance) C4'-P energy: -146.175 bonds (distance) P-C4' energy: -167.041 flat angles C4'-P-C4' energy: -169.961 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -188.932 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2320.625177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.625177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.849565 (E_RNA) where: Base-Base interactions energy: -1621.465 where: short stacking energy: -652.234 Base-Backbone interact. energy: -0.538 local terms energy: -709.846413 where: bonds (distance) C4'-P energy: -149.765 bonds (distance) P-C4' energy: -121.519 flat angles C4'-P-C4' energy: -154.771 flat angles P-C4'-P energy: -89.720 tors. eta vs tors. theta energy: -194.071 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2106.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.576174 (E_RNA) where: Base-Base interactions energy: -1410.769 where: short stacking energy: -554.742 Base-Backbone interact. energy: 1.108 local terms energy: -708.914688 where: bonds (distance) C4'-P energy: -142.017 bonds (distance) P-C4' energy: -160.104 flat angles C4'-P-C4' energy: -151.802 flat angles P-C4'-P energy: -97.091 tors. eta vs tors. theta energy: -157.900 Dist. restrs. and SS energy: 12.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1967.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.512345 (E_RNA) where: Base-Base interactions energy: -1354.916 where: short stacking energy: -515.705 Base-Backbone interact. energy: 8.522 local terms energy: -637.118016 where: bonds (distance) C4'-P energy: -156.665 bonds (distance) P-C4' energy: -131.135 flat angles C4'-P-C4' energy: -128.511 flat angles P-C4'-P energy: -73.262 tors. eta vs tors. theta energy: -147.546 Dist. restrs. and SS energy: 16.261 (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: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -3306.207177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.207177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3310.793287 (E_RNA) where: Base-Base interactions energy: -2286.760 where: short stacking energy: -951.800 Base-Backbone interact. energy: 5.558 local terms energy: -1029.591358 where: bonds (distance) C4'-P energy: -179.128 bonds (distance) P-C4' energy: -182.141 flat angles C4'-P-C4' energy: -219.851 flat angles P-C4'-P energy: -145.096 tors. eta vs tors. theta energy: -303.374 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -3146.368354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.368354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.839766 (E_RNA) where: Base-Base interactions energy: -2171.273 where: short stacking energy: -888.280 Base-Backbone interact. energy: 2.345 local terms energy: -981.911099 where: bonds (distance) C4'-P energy: -178.905 bonds (distance) P-C4' energy: -170.346 flat angles C4'-P-C4' energy: -203.635 flat angles P-C4'-P energy: -132.314 tors. eta vs tors. theta energy: -296.711 Dist. restrs. and SS energy: 4.471 (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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -3056.946019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.946019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.048068 (E_RNA) where: Base-Base interactions energy: -2159.016 where: short stacking energy: -901.666 Base-Backbone interact. energy: 2.958 local terms energy: -904.990411 where: bonds (distance) C4'-P energy: -171.114 bonds (distance) P-C4' energy: -163.535 flat angles C4'-P-C4' energy: -177.663 flat angles P-C4'-P energy: -124.032 tors. eta vs tors. theta energy: -268.646 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2896.013344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.013344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.498685 (E_RNA) where: Base-Base interactions energy: -1989.135 where: short stacking energy: -815.476 Base-Backbone interact. energy: -1.381 local terms energy: -909.983376 where: bonds (distance) C4'-P energy: -161.126 bonds (distance) P-C4' energy: -157.515 flat angles C4'-P-C4' energy: -198.651 flat angles P-C4'-P energy: -121.051 tors. eta vs tors. theta energy: -271.642 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2800.950480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.879205 (E_RNA) where: Base-Base interactions energy: -1919.059 where: short stacking energy: -756.366 Base-Backbone interact. energy: -1.913 local terms energy: -895.907565 where: bonds (distance) C4'-P energy: -168.090 bonds (distance) P-C4' energy: -158.933 flat angles C4'-P-C4' energy: -196.861 flat angles P-C4'-P energy: -115.047 tors. eta vs tors. theta energy: -256.977 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2548.544466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.544466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.519868 (E_RNA) where: Base-Base interactions energy: -1716.827 where: short stacking energy: -707.492 Base-Backbone interact. energy: 1.662 local terms energy: -841.355178 where: bonds (distance) C4'-P energy: -169.315 bonds (distance) P-C4' energy: -166.522 flat angles C4'-P-C4' energy: -179.628 flat angles P-C4'-P energy: -112.503 tors. eta vs tors. theta energy: -213.387 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2465.628377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.628377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.928966 (E_RNA) where: Base-Base interactions energy: -1692.154 where: short stacking energy: -682.275 Base-Backbone interact. energy: -0.185 local terms energy: -787.589839 where: bonds (distance) C4'-P energy: -148.931 bonds (distance) P-C4' energy: -142.067 flat angles C4'-P-C4' energy: -180.547 flat angles P-C4'-P energy: -110.165 tors. eta vs tors. theta energy: -205.881 Dist. restrs. and SS energy: 14.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2329.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.451140 (E_RNA) where: Base-Base interactions energy: -1575.171 where: short stacking energy: -657.736 Base-Backbone interact. energy: -4.565 local terms energy: -760.715087 where: bonds (distance) C4'-P energy: -152.701 bonds (distance) P-C4' energy: -155.837 flat angles C4'-P-C4' energy: -157.359 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -196.563 Dist. restrs. and SS energy: 11.006 (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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2127.272437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.272437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.808703 (E_RNA) where: Base-Base interactions energy: -1474.163 where: short stacking energy: -595.795 Base-Backbone interact. energy: 0.661 local terms energy: -672.306846 where: bonds (distance) C4'-P energy: -134.901 bonds (distance) P-C4' energy: -129.605 flat angles C4'-P-C4' energy: -156.966 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: -175.739 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1957.012678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.012678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.649199 (E_RNA) where: Base-Base interactions energy: -1327.030 where: short stacking energy: -499.218 Base-Backbone interact. energy: 2.330 local terms energy: -655.949181 where: bonds (distance) C4'-P energy: -130.961 bonds (distance) P-C4' energy: -167.354 flat angles C4'-P-C4' energy: -150.964 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -119.023 Dist. restrs. and SS energy: 23.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -3290.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.516175 (E_RNA) where: Base-Base interactions energy: -2258.446 where: short stacking energy: -932.746 Base-Backbone interact. energy: -1.155 local terms energy: -1033.914823 where: bonds (distance) C4'-P energy: -190.996 bonds (distance) P-C4' energy: -192.410 flat angles C4'-P-C4' energy: -213.885 flat angles P-C4'-P energy: -135.530 tors. eta vs tors. theta energy: -301.093 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -3162.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.648259 (E_RNA) where: Base-Base interactions energy: -2162.336 where: short stacking energy: -893.048 Base-Backbone interact. energy: 0.386 local terms energy: -1004.698643 where: bonds (distance) C4'-P energy: -172.907 bonds (distance) P-C4' energy: -200.824 flat angles C4'-P-C4' energy: -206.373 flat angles P-C4'-P energy: -150.338 tors. eta vs tors. theta energy: -274.257 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -3052.778304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.778304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.458919 (E_RNA) where: Base-Base interactions energy: -2132.098 where: short stacking energy: -870.474 Base-Backbone interact. energy: -1.742 local terms energy: -922.619134 where: bonds (distance) C4'-P energy: -166.935 bonds (distance) P-C4' energy: -164.439 flat angles C4'-P-C4' energy: -187.035 flat angles P-C4'-P energy: -124.229 tors. eta vs tors. theta energy: -279.981 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2942.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.018602 (E_RNA) where: Base-Base interactions energy: -2012.671 where: short stacking energy: -847.809 Base-Backbone interact. energy: 5.689 local terms energy: -941.036442 where: bonds (distance) C4'-P energy: -176.976 bonds (distance) P-C4' energy: -153.491 flat angles C4'-P-C4' energy: -196.776 flat angles P-C4'-P energy: -132.275 tors. eta vs tors. theta energy: -281.519 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2804.438662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.438662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.284421 (E_RNA) where: Base-Base interactions energy: -1931.265 where: short stacking energy: -789.257 Base-Backbone interact. energy: -3.958 local terms energy: -882.061026 where: bonds (distance) C4'-P energy: -155.832 bonds (distance) P-C4' energy: -168.307 flat angles C4'-P-C4' energy: -183.293 flat angles P-C4'-P energy: -108.921 tors. eta vs tors. theta energy: -265.707 Dist. restrs. and SS energy: 12.846 (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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2575.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.497295 (E_RNA) where: Base-Base interactions energy: -1761.438 where: short stacking energy: -734.545 Base-Backbone interact. energy: -5.338 local terms energy: -811.721964 where: bonds (distance) C4'-P energy: -160.945 bonds (distance) P-C4' energy: -140.210 flat angles C4'-P-C4' energy: -176.795 flat angles P-C4'-P energy: -102.712 tors. eta vs tors. theta energy: -231.060 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2492.990613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.521613 (E_RNA) where: Base-Base interactions energy: -1695.506 where: short stacking energy: -677.385 Base-Backbone interact. energy: -2.327 local terms energy: -806.687857 where: bonds (distance) C4'-P energy: -146.510 bonds (distance) P-C4' energy: -156.220 flat angles C4'-P-C4' energy: -184.251 flat angles P-C4'-P energy: -118.091 tors. eta vs tors. theta energy: -201.615 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2292.472326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.472326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.371869 (E_RNA) where: Base-Base interactions energy: -1556.901 where: short stacking energy: -618.226 Base-Backbone interact. energy: -4.429 local terms energy: -755.041491 where: bonds (distance) C4'-P energy: -148.155 bonds (distance) P-C4' energy: -166.953 flat angles C4'-P-C4' energy: -167.288 flat angles P-C4'-P energy: -89.066 tors. eta vs tors. theta energy: -183.580 Dist. restrs. and SS energy: 23.900 (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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2144.066972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.066972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.069973 (E_RNA) where: Base-Base interactions energy: -1490.905 where: short stacking energy: -593.751 Base-Backbone interact. energy: 1.451 local terms energy: -670.615850 where: bonds (distance) C4'-P energy: -141.731 bonds (distance) P-C4' energy: -114.592 flat angles C4'-P-C4' energy: -148.409 flat angles P-C4'-P energy: -92.918 tors. eta vs tors. theta energy: -172.966 Dist. restrs. and SS energy: 16.003 (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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1975.169875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.169875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.022673 (E_RNA) where: Base-Base interactions energy: -1379.841 where: short stacking energy: -511.213 Base-Backbone interact. energy: -0.433 local terms energy: -621.749140 where: bonds (distance) C4'-P energy: -136.347 bonds (distance) P-C4' energy: -142.875 flat angles C4'-P-C4' energy: -133.731 flat angles P-C4'-P energy: -84.165 tors. eta vs tors. theta energy: -124.631 Dist. restrs. and SS energy: 26.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3285.677313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.677313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.866630 (E_RNA) where: Base-Base interactions energy: -2302.908 where: short stacking energy: -931.082 Base-Backbone interact. energy: -0.931 local terms energy: -985.027886 where: bonds (distance) C4'-P energy: -171.439 bonds (distance) P-C4' energy: -167.753 flat angles C4'-P-C4' energy: -209.991 flat angles P-C4'-P energy: -147.572 tors. eta vs tors. theta energy: -288.273 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -3122.327797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.327797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.143164 (E_RNA) where: Base-Base interactions energy: -2171.041 where: short stacking energy: -899.781 Base-Backbone interact. energy: -3.704 local terms energy: -951.397840 where: bonds (distance) C4'-P energy: -178.222 bonds (distance) P-C4' energy: -157.626 flat angles C4'-P-C4' energy: -197.024 flat angles P-C4'-P energy: -131.501 tors. eta vs tors. theta energy: -287.025 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -3097.290731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.290731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.178949 (E_RNA) where: Base-Base interactions energy: -2120.963 where: short stacking energy: -861.324 Base-Backbone interact. energy: -1.974 local terms energy: -977.241692 where: bonds (distance) C4'-P energy: -182.731 bonds (distance) P-C4' energy: -189.680 flat angles C4'-P-C4' energy: -189.821 flat angles P-C4'-P energy: -131.503 tors. eta vs tors. theta energy: -283.506 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2958.638467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.638467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.405811 (E_RNA) where: Base-Base interactions energy: -2022.875 where: short stacking energy: -854.083 Base-Backbone interact. energy: -1.317 local terms energy: -938.214155 where: bonds (distance) C4'-P energy: -173.422 bonds (distance) P-C4' energy: -168.058 flat angles C4'-P-C4' energy: -207.474 flat angles P-C4'-P energy: -127.679 tors. eta vs tors. theta energy: -261.582 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2803.725520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.725520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.009754 (E_RNA) where: Base-Base interactions energy: -1930.843 where: short stacking energy: -771.389 Base-Backbone interact. energy: -3.814 local terms energy: -881.353253 where: bonds (distance) C4'-P energy: -146.127 bonds (distance) P-C4' energy: -160.324 flat angles C4'-P-C4' energy: -192.391 flat angles P-C4'-P energy: -133.939 tors. eta vs tors. theta energy: -248.573 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2607.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.054747 (E_RNA) where: Base-Base interactions energy: -1776.057 where: short stacking energy: -742.393 Base-Backbone interact. energy: 0.916 local terms energy: -835.914090 where: bonds (distance) C4'-P energy: -149.423 bonds (distance) P-C4' energy: -153.607 flat angles C4'-P-C4' energy: -183.996 flat angles P-C4'-P energy: -117.866 tors. eta vs tors. theta energy: -231.022 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2476.683604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.683604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.209532 (E_RNA) where: Base-Base interactions energy: -1719.500 where: short stacking energy: -689.452 Base-Backbone interact. energy: -2.378 local terms energy: -765.332431 where: bonds (distance) C4'-P energy: -135.975 bonds (distance) P-C4' energy: -148.150 flat angles C4'-P-C4' energy: -167.612 flat angles P-C4'-P energy: -109.245 tors. eta vs tors. theta energy: -204.350 Dist. restrs. and SS energy: 10.526 (S_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: -2268.823967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.823967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.747060 (E_RNA) where: Base-Base interactions energy: -1587.835 where: short stacking energy: -660.047 Base-Backbone interact. energy: -1.290 local terms energy: -684.621558 where: bonds (distance) C4'-P energy: -126.630 bonds (distance) P-C4' energy: -143.642 flat angles C4'-P-C4' energy: -141.636 flat angles P-C4'-P energy: -90.665 tors. eta vs tors. theta energy: -182.047 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2092.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.094118 (E_RNA) where: Base-Base interactions energy: -1423.128 where: short stacking energy: -580.335 Base-Backbone interact. energy: -3.439 local terms energy: -683.527207 where: bonds (distance) C4'-P energy: -137.676 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -155.531 flat angles P-C4'-P energy: -96.600 tors. eta vs tors. theta energy: -159.922 Dist. restrs. and SS energy: 18.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1951.768545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.768545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.589305 (E_RNA) where: Base-Base interactions energy: -1353.419 where: short stacking energy: -559.835 Base-Backbone interact. energy: -0.019 local terms energy: -624.151255 where: bonds (distance) C4'-P energy: -125.151 bonds (distance) P-C4' energy: -124.641 flat angles C4'-P-C4' energy: -135.903 flat angles P-C4'-P energy: -81.988 tors. eta vs tors. theta energy: -156.469 Dist. restrs. and SS energy: 25.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3285.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.211648 (E_RNA) where: Base-Base interactions energy: -2297.024 where: short stacking energy: -945.357 Base-Backbone interact. energy: -2.130 local terms energy: -993.056938 where: bonds (distance) C4'-P energy: -170.446 bonds (distance) P-C4' energy: -183.076 flat angles C4'-P-C4' energy: -209.471 flat angles P-C4'-P energy: -134.095 tors. eta vs tors. theta energy: -295.968 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -3170.129744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.129744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.241573 (E_RNA) where: Base-Base interactions energy: -2179.512 where: short stacking energy: -899.611 Base-Backbone interact. energy: -0.378 local terms energy: -993.351925 where: bonds (distance) C4'-P energy: -163.984 bonds (distance) P-C4' energy: -188.206 flat angles C4'-P-C4' energy: -209.147 flat angles P-C4'-P energy: -145.079 tors. eta vs tors. theta energy: -286.936 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -3072.541969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.541969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.198652 (E_RNA) where: Base-Base interactions energy: -2136.818 where: short stacking energy: -846.559 Base-Backbone interact. energy: -5.617 local terms energy: -933.763821 where: bonds (distance) C4'-P energy: -163.707 bonds (distance) P-C4' energy: -172.965 flat angles C4'-P-C4' energy: -198.278 flat angles P-C4'-P energy: -119.078 tors. eta vs tors. theta energy: -279.736 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2901.181955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.181955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.986738 (E_RNA) where: Base-Base interactions energy: -1978.192 where: short stacking energy: -833.320 Base-Backbone interact. energy: 0.948 local terms energy: -926.742544 where: bonds (distance) C4'-P energy: -170.467 bonds (distance) P-C4' energy: -172.081 flat angles C4'-P-C4' energy: -191.568 flat angles P-C4'-P energy: -130.083 tors. eta vs tors. theta energy: -262.544 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2824.303176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.303176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.764821 (E_RNA) where: Base-Base interactions energy: -1932.423 where: short stacking energy: -782.613 Base-Backbone interact. energy: -4.756 local terms energy: -901.585804 where: bonds (distance) C4'-P energy: -179.250 bonds (distance) P-C4' energy: -152.343 flat angles C4'-P-C4' energy: -192.219 flat angles P-C4'-P energy: -123.352 tors. eta vs tors. theta energy: -254.421 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2533.870819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.870819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.596599 (E_RNA) where: Base-Base interactions energy: -1745.339 where: short stacking energy: -737.572 Base-Backbone interact. energy: 0.316 local terms energy: -797.573779 where: bonds (distance) C4'-P energy: -147.729 bonds (distance) P-C4' energy: -149.244 flat angles C4'-P-C4' energy: -183.391 flat angles P-C4'-P energy: -95.062 tors. eta vs tors. theta energy: -222.148 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2410.683985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.683985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.777729 (E_RNA) where: Base-Base interactions energy: -1652.682 where: short stacking energy: -669.207 Base-Backbone interact. energy: -0.014 local terms energy: -768.081745 where: bonds (distance) C4'-P energy: -144.426 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -178.682 flat angles P-C4'-P energy: -105.499 tors. eta vs tors. theta energy: -192.072 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2127.829613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.829613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.884992 (E_RNA) where: Base-Base interactions energy: -1465.329 where: short stacking energy: -564.697 Base-Backbone interact. energy: -2.026 local terms energy: -680.530119 where: bonds (distance) C4'-P energy: -126.213 bonds (distance) P-C4' energy: -145.515 flat angles C4'-P-C4' energy: -174.438 flat angles P-C4'-P energy: -88.119 tors. eta vs tors. theta energy: -146.245 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2159.427855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.427855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.349487 (E_RNA) where: Base-Base interactions energy: -1460.190 where: short stacking energy: -591.891 Base-Backbone interact. energy: -1.837 local terms energy: -705.322925 where: bonds (distance) C4'-P energy: -125.316 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -162.609 flat angles P-C4'-P energy: -100.201 tors. eta vs tors. theta energy: -187.855 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1923.384588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.384588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.622190 (E_RNA) where: Base-Base interactions energy: -1293.837 where: short stacking energy: -513.586 Base-Backbone interact. energy: 1.028 local terms energy: -656.812759 where: bonds (distance) C4'-P energy: -134.768 bonds (distance) P-C4' energy: -164.411 flat angles C4'-P-C4' energy: -146.836 flat angles P-C4'-P energy: -88.646 tors. eta vs tors. theta energy: -122.151 Dist. restrs. and SS energy: 26.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -3255.368080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.033706 (E_RNA) where: Base-Base interactions energy: -2254.046 where: short stacking energy: -904.878 Base-Backbone interact. energy: 0.230 local terms energy: -1008.217989 where: bonds (distance) C4'-P energy: -170.053 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -208.214 flat angles P-C4'-P energy: -148.986 tors. eta vs tors. theta energy: -296.667 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -3155.424994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.424994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.925765 (E_RNA) where: Base-Base interactions energy: -2169.295 where: short stacking energy: -901.068 Base-Backbone interact. energy: -1.933 local terms energy: -986.697230 where: bonds (distance) C4'-P energy: -168.113 bonds (distance) P-C4' energy: -179.239 flat angles C4'-P-C4' energy: -206.482 flat angles P-C4'-P energy: -144.606 tors. eta vs tors. theta energy: -288.257 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -3065.337614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.337614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.961571 (E_RNA) where: Base-Base interactions energy: -2141.022 where: short stacking energy: -860.649 Base-Backbone interact. energy: -4.222 local terms energy: -921.717715 where: bonds (distance) C4'-P energy: -159.136 bonds (distance) P-C4' energy: -165.078 flat angles C4'-P-C4' energy: -208.373 flat angles P-C4'-P energy: -121.383 tors. eta vs tors. theta energy: -267.747 Dist. restrs. and SS energy: 1.624 (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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2929.514316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.514316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.942115 (E_RNA) where: Base-Base interactions energy: -2042.010 where: short stacking energy: -847.700 Base-Backbone interact. energy: -4.810 local terms energy: -886.122336 where: bonds (distance) C4'-P energy: -153.843 bonds (distance) P-C4' energy: -174.020 flat angles C4'-P-C4' energy: -186.359 flat angles P-C4'-P energy: -121.402 tors. eta vs tors. theta energy: -250.499 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2804.068574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.068574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.203705 (E_RNA) where: Base-Base interactions energy: -1927.105 where: short stacking energy: -779.253 Base-Backbone interact. energy: -1.544 local terms energy: -886.554168 where: bonds (distance) C4'-P energy: -153.181 bonds (distance) P-C4' energy: -177.707 flat angles C4'-P-C4' energy: -173.483 flat angles P-C4'-P energy: -125.199 tors. eta vs tors. theta energy: -256.984 Dist. restrs. and SS energy: 11.135 (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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2516.117838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.117838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.583858 (E_RNA) where: Base-Base interactions energy: -1712.206 where: short stacking energy: -683.904 Base-Backbone interact. energy: 3.410 local terms energy: -810.787533 where: bonds (distance) C4'-P energy: -158.692 bonds (distance) P-C4' energy: -138.194 flat angles C4'-P-C4' energy: -185.715 flat angles P-C4'-P energy: -129.329 tors. eta vs tors. theta energy: -198.858 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2477.662737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.662737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.542714 (E_RNA) where: Base-Base interactions energy: -1687.744 where: short stacking energy: -685.458 Base-Backbone interact. energy: 9.402 local terms energy: -810.200257 where: bonds (distance) C4'-P energy: -157.619 bonds (distance) P-C4' energy: -155.089 flat angles C4'-P-C4' energy: -179.888 flat angles P-C4'-P energy: -120.239 tors. eta vs tors. theta energy: -197.366 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2153.177062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.177062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.360232 (E_RNA) where: Base-Base interactions energy: -1460.296 where: short stacking energy: -630.995 Base-Backbone interact. energy: -2.809 local terms energy: -713.255555 where: bonds (distance) C4'-P energy: -131.250 bonds (distance) P-C4' energy: -153.134 flat angles C4'-P-C4' energy: -167.966 flat angles P-C4'-P energy: -90.279 tors. eta vs tors. theta energy: -170.626 Dist. restrs. and SS energy: 23.183 (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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2184.944765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.609469 (E_RNA) where: Base-Base interactions energy: -1488.548 where: short stacking energy: -597.064 Base-Backbone interact. energy: -0.930 local terms energy: -707.131364 where: bonds (distance) C4'-P energy: -129.014 bonds (distance) P-C4' energy: -144.962 flat angles C4'-P-C4' energy: -157.318 flat angles P-C4'-P energy: -95.465 tors. eta vs tors. theta energy: -180.372 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1903.227020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.227020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.425921 (E_RNA) where: Base-Base interactions energy: -1293.370 where: short stacking energy: -505.960 Base-Backbone interact. energy: -1.632 local terms energy: -630.424018 where: bonds (distance) C4'-P energy: -122.123 bonds (distance) P-C4' energy: -139.026 flat angles C4'-P-C4' energy: -141.966 flat angles P-C4'-P energy: -91.611 tors. eta vs tors. theta energy: -135.698 Dist. restrs. and SS energy: 22.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3287.375526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.375526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.499848 (E_RNA) where: Base-Base interactions energy: -2283.065 where: short stacking energy: -934.819 Base-Backbone interact. energy: 0.793 local terms energy: -1011.228149 where: bonds (distance) C4'-P energy: -180.520 bonds (distance) P-C4' energy: -184.253 flat angles C4'-P-C4' energy: -209.680 flat angles P-C4'-P energy: -141.177 tors. eta vs tors. theta energy: -295.598 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -3179.722390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.722390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.581369 (E_RNA) where: Base-Base interactions energy: -2190.649 where: short stacking energy: -908.222 Base-Backbone interact. energy: -0.071 local terms energy: -992.860805 where: bonds (distance) C4'-P energy: -172.760 bonds (distance) P-C4' energy: -191.807 flat angles C4'-P-C4' energy: -211.468 flat angles P-C4'-P energy: -141.447 tors. eta vs tors. theta energy: -275.379 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -3080.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.045018 (E_RNA) where: Base-Base interactions energy: -2138.265 where: short stacking energy: -856.460 Base-Backbone interact. energy: -3.223 local terms energy: -942.556793 where: bonds (distance) C4'-P energy: -172.514 bonds (distance) P-C4' energy: -182.681 flat angles C4'-P-C4' energy: -188.534 flat angles P-C4'-P energy: -129.768 tors. eta vs tors. theta energy: -269.060 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2911.961670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.961670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.541666 (E_RNA) where: Base-Base interactions energy: -1990.879 where: short stacking energy: -817.336 Base-Backbone interact. energy: -6.209 local terms energy: -917.453205 where: bonds (distance) C4'-P energy: -160.209 bonds (distance) P-C4' energy: -161.102 flat angles C4'-P-C4' energy: -205.340 flat angles P-C4'-P energy: -118.271 tors. eta vs tors. theta energy: -272.531 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2838.298336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.298336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.941530 (E_RNA) where: Base-Base interactions energy: -1994.939 where: short stacking energy: -816.081 Base-Backbone interact. energy: -0.309 local terms energy: -850.693369 where: bonds (distance) C4'-P energy: -146.777 bonds (distance) P-C4' energy: -157.348 flat angles C4'-P-C4' energy: -189.185 flat angles P-C4'-P energy: -108.965 tors. eta vs tors. theta energy: -248.418 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2587.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.250189 (E_RNA) where: Base-Base interactions energy: -1769.214 where: short stacking energy: -728.194 Base-Backbone interact. energy: -3.706 local terms energy: -819.329909 where: bonds (distance) C4'-P energy: -153.144 bonds (distance) P-C4' energy: -147.636 flat angles C4'-P-C4' energy: -194.090 flat angles P-C4'-P energy: -99.062 tors. eta vs tors. theta energy: -225.398 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2487.256026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.256026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.193137 (E_RNA) where: Base-Base interactions energy: -1719.170 where: short stacking energy: -679.910 Base-Backbone interact. energy: -2.665 local terms energy: -773.358848 where: bonds (distance) C4'-P energy: -141.727 bonds (distance) P-C4' energy: -130.562 flat angles C4'-P-C4' energy: -181.851 flat angles P-C4'-P energy: -115.765 tors. eta vs tors. theta energy: -203.453 Dist. restrs. and SS energy: 7.937 (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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2281.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.869752 (E_RNA) where: Base-Base interactions energy: -1563.172 where: short stacking energy: -630.527 Base-Backbone interact. energy: -1.350 local terms energy: -722.348115 where: bonds (distance) C4'-P energy: -140.232 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -175.129 flat angles P-C4'-P energy: -101.256 tors. eta vs tors. theta energy: -160.092 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2046.312432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.312432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.464613 (E_RNA) where: Base-Base interactions energy: -1394.721 where: short stacking energy: -556.348 Base-Backbone interact. energy: -0.806 local terms energy: -686.937992 where: bonds (distance) C4'-P energy: -132.953 bonds (distance) P-C4' energy: -153.617 flat angles C4'-P-C4' energy: -158.698 flat angles P-C4'-P energy: -86.704 tors. eta vs tors. theta energy: -154.968 Dist. restrs. and SS energy: 36.152 (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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1961.589810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.589810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.327853 (E_RNA) where: Base-Base interactions energy: -1328.566 where: short stacking energy: -530.119 Base-Backbone interact. energy: 4.281 local terms energy: -663.043062 where: bonds (distance) C4'-P energy: -143.957 bonds (distance) P-C4' energy: -115.775 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -94.188 tors. eta vs tors. theta energy: -144.966 Dist. restrs. and SS energy: 25.738 (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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -3265.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.210183 (E_RNA) where: Base-Base interactions energy: -2273.495 where: short stacking energy: -927.524 Base-Backbone interact. energy: -2.905 local terms energy: -993.809571 where: bonds (distance) C4'-P energy: -150.501 bonds (distance) P-C4' energy: -175.357 flat angles C4'-P-C4' energy: -221.229 flat angles P-C4'-P energy: -146.178 tors. eta vs tors. theta energy: -300.545 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -3150.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.022587 (E_RNA) where: Base-Base interactions energy: -2184.552 where: short stacking energy: -865.372 Base-Backbone interact. energy: -1.227 local terms energy: -968.242845 where: bonds (distance) C4'-P energy: -173.613 bonds (distance) P-C4' energy: -183.797 flat angles C4'-P-C4' energy: -206.606 flat angles P-C4'-P energy: -128.829 tors. eta vs tors. theta energy: -275.398 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2960.966579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.966579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.663813 (E_RNA) where: Base-Base interactions energy: -2032.622 where: short stacking energy: -847.119 Base-Backbone interact. energy: -2.258 local terms energy: -927.784053 where: bonds (distance) C4'-P energy: -156.385 bonds (distance) P-C4' energy: -177.264 flat angles C4'-P-C4' energy: -187.533 flat angles P-C4'-P energy: -141.554 tors. eta vs tors. theta energy: -265.048 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2976.310784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.310784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.577992 (E_RNA) where: Base-Base interactions energy: -2075.283 where: short stacking energy: -853.170 Base-Backbone interact. energy: -5.352 local terms energy: -899.943029 where: bonds (distance) C4'-P energy: -142.485 bonds (distance) P-C4' energy: -161.337 flat angles C4'-P-C4' energy: -195.879 flat angles P-C4'-P energy: -126.056 tors. eta vs tors. theta energy: -274.186 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2892.463933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.463933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.481633 (E_RNA) where: Base-Base interactions energy: -1986.429 where: short stacking energy: -849.534 Base-Backbone interact. energy: -2.500 local terms energy: -906.553120 where: bonds (distance) C4'-P energy: -166.018 bonds (distance) P-C4' energy: -166.555 flat angles C4'-P-C4' energy: -191.193 flat angles P-C4'-P energy: -113.468 tors. eta vs tors. theta energy: -269.318 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2588.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.014359 (E_RNA) where: Base-Base interactions energy: -1750.452 where: short stacking energy: -712.332 Base-Backbone interact. energy: -3.111 local terms energy: -838.451867 where: bonds (distance) C4'-P energy: -149.177 bonds (distance) P-C4' energy: -169.074 flat angles C4'-P-C4' energy: -170.824 flat angles P-C4'-P energy: -128.926 tors. eta vs tors. theta energy: -220.451 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2457.162586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.162586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.271754 (E_RNA) where: Base-Base interactions energy: -1686.564 where: short stacking energy: -687.321 Base-Backbone interact. energy: -2.404 local terms energy: -781.303766 where: bonds (distance) C4'-P energy: -151.001 bonds (distance) P-C4' energy: -133.224 flat angles C4'-P-C4' energy: -177.058 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -217.474 Dist. restrs. and SS energy: 13.109 (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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2290.330546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.330546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.260427 (E_RNA) where: Base-Base interactions energy: -1522.739 where: short stacking energy: -640.170 Base-Backbone interact. energy: 0.270 local terms energy: -775.791560 where: bonds (distance) C4'-P energy: -149.932 bonds (distance) P-C4' energy: -156.906 flat angles C4'-P-C4' energy: -176.552 flat angles P-C4'-P energy: -103.148 tors. eta vs tors. theta energy: -189.253 Dist. restrs. and SS energy: 7.930 (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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2059.228158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.228158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.544099 (E_RNA) where: Base-Base interactions energy: -1402.361 where: short stacking energy: -568.706 Base-Backbone interact. energy: 1.081 local terms energy: -679.263703 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -147.950 flat angles C4'-P-C4' energy: -157.406 flat angles P-C4'-P energy: -89.458 tors. eta vs tors. theta energy: -152.719 Dist. restrs. and SS energy: 21.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1902.460712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.460712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.106911 (E_RNA) where: Base-Base interactions energy: -1289.210 where: short stacking energy: -514.147 Base-Backbone interact. energy: 0.116 local terms energy: -641.012775 where: bonds (distance) C4'-P energy: -153.191 bonds (distance) P-C4' energy: -131.054 flat angles C4'-P-C4' energy: -141.776 flat angles P-C4'-P energy: -83.614 tors. eta vs tors. theta energy: -131.378 Dist. restrs. and SS energy: 27.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -3272.084703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.084703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.227334 (E_RNA) where: Base-Base interactions energy: -2274.035 where: short stacking energy: -920.167 Base-Backbone interact. energy: 1.337 local terms energy: -1002.529048 where: bonds (distance) C4'-P energy: -180.039 bonds (distance) P-C4' energy: -177.218 flat angles C4'-P-C4' energy: -213.328 flat angles P-C4'-P energy: -136.363 tors. eta vs tors. theta energy: -295.581 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -3158.780770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.780770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.339458 (E_RNA) where: Base-Base interactions energy: -2220.907 where: short stacking energy: -899.372 Base-Backbone interact. energy: 1.689 local terms energy: -944.121988 where: bonds (distance) C4'-P energy: -161.797 bonds (distance) P-C4' energy: -174.187 flat angles C4'-P-C4' energy: -193.880 flat angles P-C4'-P energy: -137.495 tors. eta vs tors. theta energy: -276.763 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2992.923336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.923336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.309375 (E_RNA) where: Base-Base interactions energy: -2025.837 where: short stacking energy: -833.982 Base-Backbone interact. energy: -2.957 local terms energy: -967.515507 where: bonds (distance) C4'-P energy: -160.876 bonds (distance) P-C4' energy: -177.315 flat angles C4'-P-C4' energy: -213.022 flat angles P-C4'-P energy: -147.911 tors. eta vs tors. theta energy: -268.391 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2966.318091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.573918 (E_RNA) where: Base-Base interactions energy: -2059.387 where: short stacking energy: -803.034 Base-Backbone interact. energy: 1.372 local terms energy: -911.558752 where: bonds (distance) C4'-P energy: -179.824 bonds (distance) P-C4' energy: -156.297 flat angles C4'-P-C4' energy: -188.535 flat angles P-C4'-P energy: -125.004 tors. eta vs tors. theta energy: -261.898 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: 279 Temperature: 1.100000 Total energy: -2801.527420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.527420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.521001 (E_RNA) where: Base-Base interactions energy: -1904.341 where: short stacking energy: -766.874 Base-Backbone interact. energy: -0.755 local terms energy: -900.425243 where: bonds (distance) C4'-P energy: -158.782 bonds (distance) P-C4' energy: -165.197 flat angles C4'-P-C4' energy: -187.291 flat angles P-C4'-P energy: -128.788 tors. eta vs tors. theta energy: -260.367 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2598.345825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.345825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.740160 (E_RNA) where: Base-Base interactions energy: -1768.283 where: short stacking energy: -740.808 Base-Backbone interact. energy: -0.569 local terms energy: -832.887518 where: bonds (distance) C4'-P energy: -152.257 bonds (distance) P-C4' energy: -151.484 flat angles C4'-P-C4' energy: -188.173 flat angles P-C4'-P energy: -107.393 tors. eta vs tors. theta energy: -233.580 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2480.920391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.920391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.667357 (E_RNA) where: Base-Base interactions energy: -1669.541 where: short stacking energy: -702.451 Base-Backbone interact. energy: -1.856 local terms energy: -818.270203 where: bonds (distance) C4'-P energy: -143.757 bonds (distance) P-C4' energy: -166.403 flat angles C4'-P-C4' energy: -172.739 flat angles P-C4'-P energy: -122.082 tors. eta vs tors. theta energy: -213.290 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2285.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.059792 (E_RNA) where: Base-Base interactions energy: -1546.993 where: short stacking energy: -600.493 Base-Backbone interact. energy: -3.617 local terms energy: -738.449614 where: bonds (distance) C4'-P energy: -147.146 bonds (distance) P-C4' energy: -147.506 flat angles C4'-P-C4' energy: -167.580 flat angles P-C4'-P energy: -80.334 tors. eta vs tors. theta energy: -195.884 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2010.135195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.708561 (E_RNA) where: Base-Base interactions energy: -1344.518 where: short stacking energy: -574.471 Base-Backbone interact. energy: -0.491 local terms energy: -691.699549 where: bonds (distance) C4'-P energy: -148.779 bonds (distance) P-C4' energy: -128.609 flat angles C4'-P-C4' energy: -148.404 flat angles P-C4'-P energy: -126.314 tors. eta vs tors. theta energy: -139.594 Dist. restrs. and SS energy: 26.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1955.767399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.767399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.869760 (E_RNA) where: Base-Base interactions energy: -1323.111 where: short stacking energy: -505.638 Base-Backbone interact. energy: 4.379 local terms energy: -656.138130 where: bonds (distance) C4'-P energy: -141.679 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -141.291 flat angles P-C4'-P energy: -103.643 tors. eta vs tors. theta energy: -138.499 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -3297.759897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.759897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.569484 (E_RNA) where: Base-Base interactions energy: -2301.818 where: short stacking energy: -901.771 Base-Backbone interact. energy: -4.703 local terms energy: -994.048508 where: bonds (distance) C4'-P energy: -178.790 bonds (distance) P-C4' energy: -183.459 flat angles C4'-P-C4' energy: -208.203 flat angles P-C4'-P energy: -134.111 tors. eta vs tors. theta energy: -289.486 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -3137.240159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.240159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.383921 (E_RNA) where: Base-Base interactions energy: -2159.769 where: short stacking energy: -872.927 Base-Backbone interact. energy: -0.793 local terms energy: -978.821925 where: bonds (distance) C4'-P energy: -187.146 bonds (distance) P-C4' energy: -185.180 flat angles C4'-P-C4' energy: -206.019 flat angles P-C4'-P energy: -125.849 tors. eta vs tors. theta energy: -274.628 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2987.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.713657 (E_RNA) where: Base-Base interactions energy: -2044.872 where: short stacking energy: -841.133 Base-Backbone interact. energy: -3.053 local terms energy: -942.788840 where: bonds (distance) C4'-P energy: -172.350 bonds (distance) P-C4' energy: -172.737 flat angles C4'-P-C4' energy: -196.886 flat angles P-C4'-P energy: -138.583 tors. eta vs tors. theta energy: -262.233 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2938.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.212430 (E_RNA) where: Base-Base interactions energy: -2049.605 where: short stacking energy: -794.747 Base-Backbone interact. energy: -3.379 local terms energy: -892.228139 where: bonds (distance) C4'-P energy: -183.934 bonds (distance) P-C4' energy: -164.020 flat angles C4'-P-C4' energy: -174.398 flat angles P-C4'-P energy: -116.299 tors. eta vs tors. theta energy: -253.578 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2831.276341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.276341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.653379 (E_RNA) where: Base-Base interactions energy: -1939.014 where: short stacking energy: -794.800 Base-Backbone interact. energy: -3.489 local terms energy: -892.150404 where: bonds (distance) C4'-P energy: -157.612 bonds (distance) P-C4' energy: -158.438 flat angles C4'-P-C4' energy: -202.867 flat angles P-C4'-P energy: -125.249 tors. eta vs tors. theta energy: -247.984 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2643.330459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.330459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.410761 (E_RNA) where: Base-Base interactions energy: -1784.874 where: short stacking energy: -738.600 Base-Backbone interact. energy: -3.953 local terms energy: -860.583947 where: bonds (distance) C4'-P energy: -155.672 bonds (distance) P-C4' energy: -160.716 flat angles C4'-P-C4' energy: -187.793 flat angles P-C4'-P energy: -118.645 tors. eta vs tors. theta energy: -237.757 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2480.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.837275 (E_RNA) where: Base-Base interactions energy: -1690.432 where: short stacking energy: -663.482 Base-Backbone interact. energy: -3.274 local terms energy: -801.131106 where: bonds (distance) C4'-P energy: -165.720 bonds (distance) P-C4' energy: -161.630 flat angles C4'-P-C4' energy: -183.763 flat angles P-C4'-P energy: -100.726 tors. eta vs tors. theta energy: -189.291 Dist. restrs. and SS energy: 13.984 (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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2295.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.867133 (E_RNA) where: Base-Base interactions energy: -1545.286 where: short stacking energy: -618.666 Base-Backbone interact. energy: -1.604 local terms energy: -752.977168 where: bonds (distance) C4'-P energy: -154.874 bonds (distance) P-C4' energy: -163.625 flat angles C4'-P-C4' energy: -162.368 flat angles P-C4'-P energy: -91.790 tors. eta vs tors. theta energy: -180.321 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2049.308399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.308399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.030540 (E_RNA) where: Base-Base interactions energy: -1412.435 where: short stacking energy: -553.481 Base-Backbone interact. energy: 0.533 local terms energy: -654.128438 where: bonds (distance) C4'-P energy: -133.097 bonds (distance) P-C4' energy: -136.116 flat angles C4'-P-C4' energy: -154.091 flat angles P-C4'-P energy: -87.650 tors. eta vs tors. theta energy: -143.175 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1933.825177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.825177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.742053 (E_RNA) where: Base-Base interactions energy: -1303.888 where: short stacking energy: -502.382 Base-Backbone interact. energy: 6.990 local terms energy: -660.844345 where: bonds (distance) C4'-P energy: -135.302 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -172.424 flat angles P-C4'-P energy: -93.883 tors. eta vs tors. theta energy: -130.362 Dist. restrs. and SS energy: 23.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -3250.307024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3250.307024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.680577 (E_RNA) where: Base-Base interactions energy: -2253.472 where: short stacking energy: -892.044 Base-Backbone interact. energy: -3.416 local terms energy: -998.792592 where: bonds (distance) C4'-P energy: -182.025 bonds (distance) P-C4' energy: -185.889 flat angles C4'-P-C4' energy: -212.232 flat angles P-C4'-P energy: -133.311 tors. eta vs tors. theta energy: -285.336 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -3134.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.818263 (E_RNA) where: Base-Base interactions energy: -2161.583 where: short stacking energy: -882.781 Base-Backbone interact. energy: -3.567 local terms energy: -972.668771 where: bonds (distance) C4'-P energy: -163.750 bonds (distance) P-C4' energy: -179.653 flat angles C4'-P-C4' energy: -195.618 flat angles P-C4'-P energy: -140.318 tors. eta vs tors. theta energy: -293.331 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2990.365538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.365538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.687446 (E_RNA) where: Base-Base interactions energy: -2030.033 where: short stacking energy: -847.623 Base-Backbone interact. energy: -5.924 local terms energy: -958.731128 where: bonds (distance) C4'-P energy: -160.390 bonds (distance) P-C4' energy: -179.978 flat angles C4'-P-C4' energy: -206.923 flat angles P-C4'-P energy: -147.593 tors. eta vs tors. theta energy: -263.847 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2989.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.680325 (E_RNA) where: Base-Base interactions energy: -2085.861 where: short stacking energy: -829.121 Base-Backbone interact. energy: -4.754 local terms energy: -904.065350 where: bonds (distance) C4'-P energy: -151.062 bonds (distance) P-C4' energy: -179.048 flat angles C4'-P-C4' energy: -185.400 flat angles P-C4'-P energy: -126.107 tors. eta vs tors. theta energy: -262.449 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2845.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.076718 (E_RNA) where: Base-Base interactions energy: -1965.267 where: short stacking energy: -834.856 Base-Backbone interact. energy: -2.940 local terms energy: -881.869519 where: bonds (distance) C4'-P energy: -151.404 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -185.652 flat angles P-C4'-P energy: -126.670 tors. eta vs tors. theta energy: -262.702 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2618.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.595587 (E_RNA) where: Base-Base interactions energy: -1763.119 where: short stacking energy: -741.344 Base-Backbone interact. energy: -0.438 local terms energy: -858.039100 where: bonds (distance) C4'-P energy: -153.231 bonds (distance) P-C4' energy: -169.654 flat angles C4'-P-C4' energy: -189.635 flat angles P-C4'-P energy: -116.047 tors. eta vs tors. theta energy: -229.471 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2505.535395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.535395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.751708 (E_RNA) where: Base-Base interactions energy: -1720.391 where: short stacking energy: -708.914 Base-Backbone interact. energy: 0.081 local terms energy: -795.441795 where: bonds (distance) C4'-P energy: -149.753 bonds (distance) P-C4' energy: -143.091 flat angles C4'-P-C4' energy: -171.616 flat angles P-C4'-P energy: -117.656 tors. eta vs tors. theta energy: -213.325 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2315.349509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.349509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.148008 (E_RNA) where: Base-Base interactions energy: -1537.561 where: short stacking energy: -594.175 Base-Backbone interact. energy: -3.284 local terms energy: -784.303309 where: bonds (distance) C4'-P energy: -164.275 bonds (distance) P-C4' energy: -148.232 flat angles C4'-P-C4' energy: -179.693 flat angles P-C4'-P energy: -104.098 tors. eta vs tors. theta energy: -188.006 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2050.703133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.703133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.331394 (E_RNA) where: Base-Base interactions energy: -1406.461 where: short stacking energy: -559.721 Base-Backbone interact. energy: -2.795 local terms energy: -670.075064 where: bonds (distance) C4'-P energy: -120.150 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -147.850 flat angles P-C4'-P energy: -105.750 tors. eta vs tors. theta energy: -152.031 Dist. restrs. and SS energy: 28.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2061.246735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.246735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.172994 (E_RNA) where: Base-Base interactions energy: -1366.672 where: short stacking energy: -548.827 Base-Backbone interact. energy: -0.739 local terms energy: -712.761446 where: bonds (distance) C4'-P energy: -134.678 bonds (distance) P-C4' energy: -140.786 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -127.931 tors. eta vs tors. theta energy: -162.149 Dist. restrs. and SS energy: 18.926 (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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -3255.466301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.466301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.649847 (E_RNA) where: Base-Base interactions energy: -2246.801 where: short stacking energy: -890.781 Base-Backbone interact. energy: -0.946 local terms energy: -1010.902851 where: bonds (distance) C4'-P energy: -196.992 bonds (distance) P-C4' energy: -196.539 flat angles C4'-P-C4' energy: -196.786 flat angles P-C4'-P energy: -140.008 tors. eta vs tors. theta energy: -280.578 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -3118.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.126464 (E_RNA) where: Base-Base interactions energy: -2163.939 where: short stacking energy: -904.103 Base-Backbone interact. energy: -3.196 local terms energy: -954.992193 where: bonds (distance) C4'-P energy: -161.060 bonds (distance) P-C4' energy: -168.671 flat angles C4'-P-C4' energy: -196.468 flat angles P-C4'-P energy: -136.299 tors. eta vs tors. theta energy: -292.493 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2947.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.564539 (E_RNA) where: Base-Base interactions energy: -1989.724 where: short stacking energy: -884.459 Base-Backbone interact. energy: -3.891 local terms energy: -957.948660 where: bonds (distance) C4'-P energy: -174.849 bonds (distance) P-C4' energy: -163.609 flat angles C4'-P-C4' energy: -212.552 flat angles P-C4'-P energy: -123.401 tors. eta vs tors. theta energy: -283.538 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2939.915422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.915422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.313094 (E_RNA) where: Base-Base interactions energy: -2060.581 where: short stacking energy: -815.135 Base-Backbone interact. energy: 3.259 local terms energy: -889.990999 where: bonds (distance) C4'-P energy: -164.742 bonds (distance) P-C4' energy: -176.221 flat angles C4'-P-C4' energy: -189.349 flat angles P-C4'-P energy: -111.295 tors. eta vs tors. theta energy: -248.384 Dist. restrs. and SS energy: 7.398 (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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2834.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.374689 (E_RNA) where: Base-Base interactions energy: -1958.106 where: short stacking energy: -811.061 Base-Backbone interact. energy: 0.755 local terms energy: -880.023733 where: bonds (distance) C4'-P energy: -160.171 bonds (distance) P-C4' energy: -154.932 flat angles C4'-P-C4' energy: -182.776 flat angles P-C4'-P energy: -124.641 tors. eta vs tors. theta energy: -257.503 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2649.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.747914 (E_RNA) where: Base-Base interactions energy: -1818.024 where: short stacking energy: -768.438 Base-Backbone interact. energy: -0.792 local terms energy: -835.931777 where: bonds (distance) C4'-P energy: -150.239 bonds (distance) P-C4' energy: -146.097 flat angles C4'-P-C4' energy: -191.626 flat angles P-C4'-P energy: -109.954 tors. eta vs tors. theta energy: -238.016 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2445.830462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.830462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.656763 (E_RNA) where: Base-Base interactions energy: -1666.911 where: short stacking energy: -668.456 Base-Backbone interact. energy: -5.838 local terms energy: -785.907664 where: bonds (distance) C4'-P energy: -129.335 bonds (distance) P-C4' energy: -146.555 flat angles C4'-P-C4' energy: -202.293 flat angles P-C4'-P energy: -106.170 tors. eta vs tors. theta energy: -201.554 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2289.315576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.315576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.333545 (E_RNA) where: Base-Base interactions energy: -1553.186 where: short stacking energy: -609.378 Base-Backbone interact. energy: -1.683 local terms energy: -741.464916 where: bonds (distance) C4'-P energy: -142.514 bonds (distance) P-C4' energy: -152.436 flat angles C4'-P-C4' energy: -156.432 flat angles P-C4'-P energy: -106.390 tors. eta vs tors. theta energy: -183.693 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2104.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.187988 (E_RNA) where: Base-Base interactions energy: -1443.443 where: short stacking energy: -606.015 Base-Backbone interact. energy: -2.961 local terms energy: -668.784351 where: bonds (distance) C4'-P energy: -120.648 bonds (distance) P-C4' energy: -153.376 flat angles C4'-P-C4' energy: -151.232 flat angles P-C4'-P energy: -70.176 tors. eta vs tors. theta energy: -173.352 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -2015.513141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.513141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.701666 (E_RNA) where: Base-Base interactions energy: -1388.679 where: short stacking energy: -557.039 Base-Backbone interact. energy: -2.663 local terms energy: -642.359389 where: bonds (distance) C4'-P energy: -133.201 bonds (distance) P-C4' energy: -124.920 flat angles C4'-P-C4' energy: -135.278 flat angles P-C4'-P energy: -87.358 tors. eta vs tors. theta energy: -161.602 Dist. restrs. and SS energy: 18.189 (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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -3278.913566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.913566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.459186 (E_RNA) where: Base-Base interactions energy: -2266.135 where: short stacking energy: -904.647 Base-Backbone interact. energy: 0.893 local terms energy: -1017.217493 where: bonds (distance) C4'-P energy: -180.399 bonds (distance) P-C4' energy: -181.803 flat angles C4'-P-C4' energy: -209.473 flat angles P-C4'-P energy: -145.089 tors. eta vs tors. theta energy: -300.452 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -3151.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.049186 (E_RNA) where: Base-Base interactions energy: -2185.783 where: short stacking energy: -890.146 Base-Backbone interact. energy: -3.154 local terms energy: -965.112248 where: bonds (distance) C4'-P energy: -166.174 bonds (distance) P-C4' energy: -173.011 flat angles C4'-P-C4' energy: -208.559 flat angles P-C4'-P energy: -137.495 tors. eta vs tors. theta energy: -279.874 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2999.131989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.131989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.384846 (E_RNA) where: Base-Base interactions energy: -2026.614 where: short stacking energy: -890.144 Base-Backbone interact. energy: -0.401 local terms energy: -976.369350 where: bonds (distance) C4'-P energy: -168.416 bonds (distance) P-C4' energy: -173.777 flat angles C4'-P-C4' energy: -209.487 flat angles P-C4'-P energy: -140.746 tors. eta vs tors. theta energy: -283.944 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2936.912653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.912653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.353045 (E_RNA) where: Base-Base interactions energy: -2055.319 where: short stacking energy: -803.155 Base-Backbone interact. energy: -3.714 local terms energy: -884.319848 where: bonds (distance) C4'-P energy: -154.513 bonds (distance) P-C4' energy: -168.413 flat angles C4'-P-C4' energy: -191.224 flat angles P-C4'-P energy: -115.121 tors. eta vs tors. theta energy: -255.050 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2807.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.772225 (E_RNA) where: Base-Base interactions energy: -1930.158 where: short stacking energy: -760.576 Base-Backbone interact. energy: 0.936 local terms energy: -881.550223 where: bonds (distance) C4'-P energy: -183.164 bonds (distance) P-C4' energy: -143.096 flat angles C4'-P-C4' energy: -185.478 flat angles P-C4'-P energy: -121.976 tors. eta vs tors. theta energy: -247.836 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2538.336975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.336975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.285544 (E_RNA) where: Base-Base interactions energy: -1714.010 where: short stacking energy: -698.586 Base-Backbone interact. energy: -1.170 local terms energy: -836.105023 where: bonds (distance) C4'-P energy: -166.232 bonds (distance) P-C4' energy: -162.181 flat angles C4'-P-C4' energy: -182.538 flat angles P-C4'-P energy: -105.958 tors. eta vs tors. theta energy: -219.197 Dist. restrs. and SS energy: 12.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2447.037294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.037294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.284328 (E_RNA) where: Base-Base interactions energy: -1663.683 where: short stacking energy: -679.329 Base-Backbone interact. energy: -2.226 local terms energy: -789.374768 where: bonds (distance) C4'-P energy: -144.587 bonds (distance) P-C4' energy: -147.129 flat angles C4'-P-C4' energy: -173.138 flat angles P-C4'-P energy: -107.417 tors. eta vs tors. theta energy: -217.104 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2275.596280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.596280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.088761 (E_RNA) where: Base-Base interactions energy: -1539.847 where: short stacking energy: -607.445 Base-Backbone interact. energy: -2.358 local terms energy: -743.883714 where: bonds (distance) C4'-P energy: -145.621 bonds (distance) P-C4' energy: -167.367 flat angles C4'-P-C4' energy: -161.129 flat angles P-C4'-P energy: -92.544 tors. eta vs tors. theta energy: -177.223 Dist. restrs. and SS energy: 10.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2119.558422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.558422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.341282 (E_RNA) where: Base-Base interactions energy: -1422.532 where: short stacking energy: -551.154 Base-Backbone interact. energy: -0.866 local terms energy: -714.942449 where: bonds (distance) C4'-P energy: -145.538 bonds (distance) P-C4' energy: -160.893 flat angles C4'-P-C4' energy: -149.465 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -165.147 Dist. restrs. and SS energy: 18.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -2025.588630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.588630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.138031 (E_RNA) where: Base-Base interactions energy: -1396.053 where: short stacking energy: -569.639 Base-Backbone interact. energy: -4.335 local terms energy: -647.750503 where: bonds (distance) C4'-P energy: -129.118 bonds (distance) P-C4' energy: -132.382 flat angles C4'-P-C4' energy: -153.699 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -160.867 Dist. restrs. and SS energy: 22.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -3262.239813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3262.239813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.090384 (E_RNA) where: Base-Base interactions energy: -2265.478 where: short stacking energy: -905.634 Base-Backbone interact. energy: -1.748 local terms energy: -998.864122 where: bonds (distance) C4'-P energy: -184.991 bonds (distance) P-C4' energy: -159.052 flat angles C4'-P-C4' energy: -213.920 flat angles P-C4'-P energy: -148.894 tors. eta vs tors. theta energy: -292.007 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -3176.474959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.474959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3180.527991 (E_RNA) where: Base-Base interactions energy: -2174.564 where: short stacking energy: -889.865 Base-Backbone interact. energy: -6.607 local terms energy: -999.356930 where: bonds (distance) C4'-P energy: -181.653 bonds (distance) P-C4' energy: -191.901 flat angles C4'-P-C4' energy: -206.706 flat angles P-C4'-P energy: -137.037 tors. eta vs tors. theta energy: -282.060 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2979.708335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.708335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.948753 (E_RNA) where: Base-Base interactions energy: -1996.891 where: short stacking energy: -869.120 Base-Backbone interact. energy: -3.430 local terms energy: -984.627918 where: bonds (distance) C4'-P energy: -192.205 bonds (distance) P-C4' energy: -180.261 flat angles C4'-P-C4' energy: -210.319 flat angles P-C4'-P energy: -125.974 tors. eta vs tors. theta energy: -275.870 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2927.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.813453 (E_RNA) where: Base-Base interactions energy: -2023.134 where: short stacking energy: -816.266 Base-Backbone interact. energy: 0.506 local terms energy: -911.185366 where: bonds (distance) C4'-P energy: -159.364 bonds (distance) P-C4' energy: -155.606 flat angles C4'-P-C4' energy: -195.783 flat angles P-C4'-P energy: -130.483 tors. eta vs tors. theta energy: -269.949 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2809.410662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.750126 (E_RNA) where: Base-Base interactions energy: -1931.587 where: short stacking energy: -817.413 Base-Backbone interact. energy: -0.557 local terms energy: -882.606049 where: bonds (distance) C4'-P energy: -165.148 bonds (distance) P-C4' energy: -135.726 flat angles C4'-P-C4' energy: -195.779 flat angles P-C4'-P energy: -131.471 tors. eta vs tors. theta energy: -254.482 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2517.363614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.363614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.141783 (E_RNA) where: Base-Base interactions energy: -1703.577 where: short stacking energy: -714.695 Base-Backbone interact. energy: -1.385 local terms energy: -828.179396 where: bonds (distance) C4'-P energy: -148.252 bonds (distance) P-C4' energy: -167.471 flat angles C4'-P-C4' energy: -183.173 flat angles P-C4'-P energy: -113.277 tors. eta vs tors. theta energy: -216.006 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2468.050832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.050832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.800696 (E_RNA) where: Base-Base interactions energy: -1676.682 where: short stacking energy: -708.704 Base-Backbone interact. energy: -1.824 local terms energy: -794.294974 where: bonds (distance) C4'-P energy: -153.023 bonds (distance) P-C4' energy: -141.147 flat angles C4'-P-C4' energy: -173.078 flat angles P-C4'-P energy: -109.690 tors. eta vs tors. theta energy: -217.358 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2287.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.729365 (E_RNA) where: Base-Base interactions energy: -1561.401 where: short stacking energy: -645.491 Base-Backbone interact. energy: 2.488 local terms energy: -742.816729 where: bonds (distance) C4'-P energy: -123.070 bonds (distance) P-C4' energy: -148.933 flat angles C4'-P-C4' energy: -165.739 flat angles P-C4'-P energy: -114.532 tors. eta vs tors. theta energy: -190.543 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2110.688766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.688766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.167945 (E_RNA) where: Base-Base interactions energy: -1429.072 where: short stacking energy: -562.793 Base-Backbone interact. energy: -0.825 local terms energy: -694.270908 where: bonds (distance) C4'-P energy: -135.582 bonds (distance) P-C4' energy: -147.054 flat angles C4'-P-C4' energy: -159.075 flat angles P-C4'-P energy: -91.865 tors. eta vs tors. theta energy: -160.694 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1951.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.626363 (E_RNA) where: Base-Base interactions energy: -1341.238 where: short stacking energy: -530.500 Base-Backbone interact. energy: 4.819 local terms energy: -641.206947 where: bonds (distance) C4'-P energy: -145.786 bonds (distance) P-C4' energy: -147.171 flat angles C4'-P-C4' energy: -140.466 flat angles P-C4'-P energy: -82.442 tors. eta vs tors. theta energy: -125.341 Dist. restrs. and SS energy: 26.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -3279.542513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.542513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.572044 (E_RNA) where: Base-Base interactions energy: -2256.028 where: short stacking energy: -913.328 Base-Backbone interact. energy: -6.082 local terms energy: -1020.461729 where: bonds (distance) C4'-P energy: -191.195 bonds (distance) P-C4' energy: -177.263 flat angles C4'-P-C4' energy: -221.697 flat angles P-C4'-P energy: -136.046 tors. eta vs tors. theta energy: -294.261 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -3149.336509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.336509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.349680 (E_RNA) where: Base-Base interactions energy: -2178.696 where: short stacking energy: -904.847 Base-Backbone interact. energy: -2.414 local terms energy: -971.240080 where: bonds (distance) C4'-P energy: -171.120 bonds (distance) P-C4' energy: -190.933 flat angles C4'-P-C4' energy: -198.125 flat angles P-C4'-P energy: -120.918 tors. eta vs tors. theta energy: -290.145 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2934.345563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.570075 (E_RNA) where: Base-Base interactions energy: -1988.678 where: short stacking energy: -835.401 Base-Backbone interact. energy: -3.356 local terms energy: -945.535572 where: bonds (distance) C4'-P energy: -184.302 bonds (distance) P-C4' energy: -181.249 flat angles C4'-P-C4' energy: -196.497 flat angles P-C4'-P energy: -125.568 tors. eta vs tors. theta energy: -257.919 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2926.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.465719 (E_RNA) where: Base-Base interactions energy: -2019.721 where: short stacking energy: -827.563 Base-Backbone interact. energy: -0.126 local terms energy: -914.618708 where: bonds (distance) C4'-P energy: -156.649 bonds (distance) P-C4' energy: -178.743 flat angles C4'-P-C4' energy: -193.337 flat angles P-C4'-P energy: -119.219 tors. eta vs tors. theta energy: -266.671 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2868.580149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.580149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.503862 (E_RNA) where: Base-Base interactions energy: -1978.445 where: short stacking energy: -788.913 Base-Backbone interact. energy: -0.808 local terms energy: -893.251169 where: bonds (distance) C4'-P energy: -168.271 bonds (distance) P-C4' energy: -165.249 flat angles C4'-P-C4' energy: -182.747 flat angles P-C4'-P energy: -118.185 tors. eta vs tors. theta energy: -258.799 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2572.683604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.683604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.376331 (E_RNA) where: Base-Base interactions energy: -1731.762 where: short stacking energy: -721.472 Base-Backbone interact. energy: -4.732 local terms energy: -843.882637 where: bonds (distance) C4'-P energy: -161.098 bonds (distance) P-C4' energy: -161.237 flat angles C4'-P-C4' energy: -179.862 flat angles P-C4'-P energy: -123.948 tors. eta vs tors. theta energy: -217.738 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2496.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.951129 (E_RNA) where: Base-Base interactions energy: -1696.806 where: short stacking energy: -686.060 Base-Backbone interact. energy: 0.468 local terms energy: -813.612472 where: bonds (distance) C4'-P energy: -151.161 bonds (distance) P-C4' energy: -180.160 flat angles C4'-P-C4' energy: -175.734 flat angles P-C4'-P energy: -97.799 tors. eta vs tors. theta energy: -208.759 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2318.820076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.820076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.638841 (E_RNA) where: Base-Base interactions energy: -1537.878 where: short stacking energy: -632.058 Base-Backbone interact. energy: -5.465 local terms energy: -784.295850 where: bonds (distance) C4'-P energy: -129.854 bonds (distance) P-C4' energy: -164.345 flat angles C4'-P-C4' energy: -185.233 flat angles P-C4'-P energy: -115.335 tors. eta vs tors. theta energy: -189.529 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2151.677990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.677990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.931597 (E_RNA) where: Base-Base interactions energy: -1461.741 where: short stacking energy: -585.022 Base-Backbone interact. energy: -1.003 local terms energy: -709.187295 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -145.678 flat angles C4'-P-C4' energy: -160.087 flat angles P-C4'-P energy: -95.874 tors. eta vs tors. theta energy: -170.082 Dist. restrs. and SS energy: 20.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1944.716506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.716506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.490513 (E_RNA) where: Base-Base interactions energy: -1331.009 where: short stacking energy: -495.648 Base-Backbone interact. energy: -4.738 local terms energy: -628.743290 where: bonds (distance) C4'-P energy: -135.883 bonds (distance) P-C4' energy: -143.382 flat angles C4'-P-C4' energy: -152.392 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -115.589 Dist. restrs. and SS energy: 19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -3310.485390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.485390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3313.830286 (E_RNA) where: Base-Base interactions energy: -2304.227 where: short stacking energy: -901.729 Base-Backbone interact. energy: -3.408 local terms energy: -1006.195332 where: bonds (distance) C4'-P energy: -185.263 bonds (distance) P-C4' energy: -180.231 flat angles C4'-P-C4' energy: -199.120 flat angles P-C4'-P energy: -149.077 tors. eta vs tors. theta energy: -292.505 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -3157.777990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.686241 (E_RNA) where: Base-Base interactions energy: -2186.590 where: short stacking energy: -909.218 Base-Backbone interact. energy: -4.622 local terms energy: -969.473622 where: bonds (distance) C4'-P energy: -170.885 bonds (distance) P-C4' energy: -168.865 flat angles C4'-P-C4' energy: -195.751 flat angles P-C4'-P energy: -150.955 tors. eta vs tors. theta energy: -283.018 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -3028.874540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.874540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.118168 (E_RNA) where: Base-Base interactions energy: -2084.243 where: short stacking energy: -854.546 Base-Backbone interact. energy: -3.076 local terms energy: -948.799224 where: bonds (distance) C4'-P energy: -174.728 bonds (distance) P-C4' energy: -173.477 flat angles C4'-P-C4' energy: -198.618 flat angles P-C4'-P energy: -124.866 tors. eta vs tors. theta energy: -277.111 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2874.796530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.796530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.925182 (E_RNA) where: Base-Base interactions energy: -1969.653 where: short stacking energy: -827.396 Base-Backbone interact. energy: -0.810 local terms energy: -907.461856 where: bonds (distance) C4'-P energy: -157.189 bonds (distance) P-C4' energy: -161.019 flat angles C4'-P-C4' energy: -183.309 flat angles P-C4'-P energy: -139.750 tors. eta vs tors. theta energy: -266.195 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2824.673840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.673840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.073800 (E_RNA) where: Base-Base interactions energy: -1938.444 where: short stacking energy: -779.497 Base-Backbone interact. energy: -0.860 local terms energy: -889.769385 where: bonds (distance) C4'-P energy: -178.465 bonds (distance) P-C4' energy: -164.577 flat angles C4'-P-C4' energy: -187.107 flat angles P-C4'-P energy: -119.941 tors. eta vs tors. theta energy: -239.679 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: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2628.598650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.598650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.119286 (E_RNA) where: Base-Base interactions energy: -1767.314 where: short stacking energy: -744.955 Base-Backbone interact. energy: -1.067 local terms energy: -866.738821 where: bonds (distance) C4'-P energy: -167.995 bonds (distance) P-C4' energy: -169.278 flat angles C4'-P-C4' energy: -170.967 flat angles P-C4'-P energy: -133.007 tors. eta vs tors. theta energy: -225.490 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2420.856240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.856240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.644187 (E_RNA) where: Base-Base interactions energy: -1642.727 where: short stacking energy: -676.011 Base-Backbone interact. energy: -0.078 local terms energy: -791.839666 where: bonds (distance) C4'-P energy: -154.243 bonds (distance) P-C4' energy: -155.318 flat angles C4'-P-C4' energy: -166.959 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -216.254 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2359.669393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.355919 (E_RNA) where: Base-Base interactions energy: -1666.427 where: short stacking energy: -682.038 Base-Backbone interact. energy: -3.110 local terms energy: -698.818488 where: bonds (distance) C4'-P energy: -129.849 bonds (distance) P-C4' energy: -120.456 flat angles C4'-P-C4' energy: -173.533 flat angles P-C4'-P energy: -87.949 tors. eta vs tors. theta energy: -187.032 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2130.916949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.916949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.515283 (E_RNA) where: Base-Base interactions energy: -1424.037 where: short stacking energy: -569.396 Base-Backbone interact. energy: -2.539 local terms energy: -718.939820 where: bonds (distance) C4'-P energy: -132.452 bonds (distance) P-C4' energy: -162.346 flat angles C4'-P-C4' energy: -156.528 flat angles P-C4'-P energy: -106.011 tors. eta vs tors. theta energy: -161.602 Dist. restrs. and SS energy: 14.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1927.989595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.989595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.842536 (E_RNA) where: Base-Base interactions energy: -1342.287 where: short stacking energy: -531.117 Base-Backbone interact. energy: -3.917 local terms energy: -618.638959 where: bonds (distance) C4'-P energy: -112.058 bonds (distance) P-C4' energy: -136.433 flat angles C4'-P-C4' energy: -152.060 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -132.604 Dist. restrs. and SS energy: 36.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -3287.149421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.149421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.297303 (E_RNA) where: Base-Base interactions energy: -2290.346 where: short stacking energy: -905.314 Base-Backbone interact. energy: -3.421 local terms energy: -997.530074 where: bonds (distance) C4'-P energy: -165.819 bonds (distance) P-C4' energy: -192.417 flat angles C4'-P-C4' energy: -204.800 flat angles P-C4'-P energy: -148.531 tors. eta vs tors. theta energy: -285.964 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -3122.477631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.273681 (E_RNA) where: Base-Base interactions energy: -2136.816 where: short stacking energy: -876.275 Base-Backbone interact. energy: -2.154 local terms energy: -989.304060 where: bonds (distance) C4'-P energy: -184.544 bonds (distance) P-C4' energy: -187.230 flat angles C4'-P-C4' energy: -210.504 flat angles P-C4'-P energy: -143.439 tors. eta vs tors. theta energy: -263.588 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -3028.283935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.283935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.663403 (E_RNA) where: Base-Base interactions energy: -2105.235 where: short stacking energy: -857.542 Base-Backbone interact. energy: -2.349 local terms energy: -924.079321 where: bonds (distance) C4'-P energy: -167.519 bonds (distance) P-C4' energy: -163.353 flat angles C4'-P-C4' energy: -205.283 flat angles P-C4'-P energy: -123.666 tors. eta vs tors. theta energy: -264.258 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2876.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.556524 (E_RNA) where: Base-Base interactions energy: -1976.978 where: short stacking energy: -800.910 Base-Backbone interact. energy: -4.519 local terms energy: -900.059187 where: bonds (distance) C4'-P energy: -170.712 bonds (distance) P-C4' energy: -161.796 flat angles C4'-P-C4' energy: -198.989 flat angles P-C4'-P energy: -122.951 tors. eta vs tors. theta energy: -245.611 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2830.377084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.377084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.515965 (E_RNA) where: Base-Base interactions energy: -1944.772 where: short stacking energy: -779.477 Base-Backbone interact. energy: -5.035 local terms energy: -883.708934 where: bonds (distance) C4'-P energy: -159.889 bonds (distance) P-C4' energy: -170.811 flat angles C4'-P-C4' energy: -207.771 flat angles P-C4'-P energy: -108.958 tors. eta vs tors. theta energy: -236.280 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2585.099534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.099534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.038183 (E_RNA) where: Base-Base interactions energy: -1736.664 where: short stacking energy: -722.313 Base-Backbone interact. energy: 4.917 local terms energy: -860.290968 where: bonds (distance) C4'-P energy: -165.089 bonds (distance) P-C4' energy: -147.096 flat angles C4'-P-C4' energy: -182.302 flat angles P-C4'-P energy: -126.299 tors. eta vs tors. theta energy: -239.505 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2427.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.544428 (E_RNA) where: Base-Base interactions energy: -1696.664 where: short stacking energy: -659.465 Base-Backbone interact. energy: -2.043 local terms energy: -736.836702 where: bonds (distance) C4'-P energy: -146.031 bonds (distance) P-C4' energy: -133.401 flat angles C4'-P-C4' energy: -154.449 flat angles P-C4'-P energy: -115.131 tors. eta vs tors. theta energy: -187.825 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2343.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.119013 (E_RNA) where: Base-Base interactions energy: -1604.587 where: short stacking energy: -650.096 Base-Backbone interact. energy: -2.355 local terms energy: -743.177049 where: bonds (distance) C4'-P energy: -144.111 bonds (distance) P-C4' energy: -130.590 flat angles C4'-P-C4' energy: -179.456 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -206.955 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2140.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.417969 (E_RNA) where: Base-Base interactions energy: -1459.342 where: short stacking energy: -556.184 Base-Backbone interact. energy: -5.191 local terms energy: -694.885257 where: bonds (distance) C4'-P energy: -138.475 bonds (distance) P-C4' energy: -130.669 flat angles C4'-P-C4' energy: -165.863 flat angles P-C4'-P energy: -89.602 tors. eta vs tors. theta energy: -170.277 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1892.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.947992 (E_RNA) where: Base-Base interactions energy: -1286.522 where: short stacking energy: -500.393 Base-Backbone interact. energy: -1.971 local terms energy: -635.455244 where: bonds (distance) C4'-P energy: -134.508 bonds (distance) P-C4' energy: -141.520 flat angles C4'-P-C4' energy: -148.308 flat angles P-C4'-P energy: -82.278 tors. eta vs tors. theta energy: -128.841 Dist. restrs. and SS energy: 31.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -3295.412120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3295.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.309656 (E_RNA) where: Base-Base interactions energy: -2265.140 where: short stacking energy: -920.239 Base-Backbone interact. energy: -1.825 local terms energy: -1032.344611 where: bonds (distance) C4'-P energy: -178.125 bonds (distance) P-C4' energy: -197.784 flat angles C4'-P-C4' energy: -224.129 flat angles P-C4'-P energy: -136.775 tors. eta vs tors. theta energy: -295.531 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -3124.272590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.272590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.255982 (E_RNA) where: Base-Base interactions energy: -2157.517 where: short stacking energy: -894.335 Base-Backbone interact. energy: -3.371 local terms energy: -965.368489 where: bonds (distance) C4'-P energy: -176.171 bonds (distance) P-C4' energy: -177.312 flat angles C4'-P-C4' energy: -206.249 flat angles P-C4'-P energy: -130.389 tors. eta vs tors. theta energy: -275.248 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -3026.320721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.320721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.941379 (E_RNA) where: Base-Base interactions energy: -2099.541 where: short stacking energy: -853.849 Base-Backbone interact. energy: 4.806 local terms energy: -937.206587 where: bonds (distance) C4'-P energy: -181.587 bonds (distance) P-C4' energy: -184.555 flat angles C4'-P-C4' energy: -193.862 flat angles P-C4'-P energy: -120.941 tors. eta vs tors. theta energy: -256.262 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2852.733785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.733785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.181145 (E_RNA) where: Base-Base interactions energy: -1955.807 where: short stacking energy: -800.076 Base-Backbone interact. energy: 3.145 local terms energy: -904.519268 where: bonds (distance) C4'-P energy: -156.778 bonds (distance) P-C4' energy: -170.063 flat angles C4'-P-C4' energy: -194.870 flat angles P-C4'-P energy: -138.407 tors. eta vs tors. theta energy: -244.402 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2778.334483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.334483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.989946 (E_RNA) where: Base-Base interactions energy: -1904.983 where: short stacking energy: -796.240 Base-Backbone interact. energy: -2.611 local terms energy: -875.396536 where: bonds (distance) C4'-P energy: -160.371 bonds (distance) P-C4' energy: -166.416 flat angles C4'-P-C4' energy: -190.694 flat angles P-C4'-P energy: -108.807 tors. eta vs tors. theta energy: -249.110 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2584.193303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.193303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.332565 (E_RNA) where: Base-Base interactions energy: -1753.987 where: short stacking energy: -748.830 Base-Backbone interact. energy: 1.404 local terms energy: -837.750219 where: bonds (distance) C4'-P energy: -146.878 bonds (distance) P-C4' energy: -157.206 flat angles C4'-P-C4' energy: -181.291 flat angles P-C4'-P energy: -111.404 tors. eta vs tors. theta energy: -240.971 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2395.804302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.978956 (E_RNA) where: Base-Base interactions energy: -1616.648 where: short stacking energy: -656.052 Base-Backbone interact. energy: 2.255 local terms energy: -796.586074 where: bonds (distance) C4'-P energy: -154.188 bonds (distance) P-C4' energy: -160.685 flat angles C4'-P-C4' energy: -172.405 flat angles P-C4'-P energy: -108.842 tors. eta vs tors. theta energy: -200.466 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2277.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.740009 (E_RNA) where: Base-Base interactions energy: -1543.455 where: short stacking energy: -633.427 Base-Backbone interact. energy: 3.565 local terms energy: -746.850286 where: bonds (distance) C4'-P energy: -141.679 bonds (distance) P-C4' energy: -149.188 flat angles C4'-P-C4' energy: -167.676 flat angles P-C4'-P energy: -87.790 tors. eta vs tors. theta energy: -200.517 Dist. restrs. and SS energy: 9.160 (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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2172.201864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.201864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.975140 (E_RNA) where: Base-Base interactions energy: -1477.625 where: short stacking energy: -604.268 Base-Backbone interact. energy: 2.482 local terms energy: -718.831463 where: bonds (distance) C4'-P energy: -130.532 bonds (distance) P-C4' energy: -157.294 flat angles C4'-P-C4' energy: -159.642 flat angles P-C4'-P energy: -102.151 tors. eta vs tors. theta energy: -169.212 Dist. restrs. and SS energy: 21.773 (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: 288 Temperature: 1.350000 Total energy: -1947.914682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.914682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.217775 (E_RNA) where: Base-Base interactions energy: -1283.114 where: short stacking energy: -495.487 Base-Backbone interact. energy: 0.654 local terms energy: -689.757228 where: bonds (distance) C4'-P energy: -134.500 bonds (distance) P-C4' energy: -164.491 flat angles C4'-P-C4' energy: -139.229 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -157.111 Dist. restrs. and SS energy: 24.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -3288.029249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.029249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.930826 (E_RNA) where: Base-Base interactions energy: -2290.843 where: short stacking energy: -945.222 Base-Backbone interact. energy: -5.972 local terms energy: -996.115031 where: bonds (distance) C4'-P energy: -170.538 bonds (distance) P-C4' energy: -167.111 flat angles C4'-P-C4' energy: -211.488 flat angles P-C4'-P energy: -150.601 tors. eta vs tors. theta energy: -296.378 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -3118.638775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.638775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.274771 (E_RNA) where: Base-Base interactions energy: -2159.481 where: short stacking energy: -892.903 Base-Backbone interact. energy: -2.424 local terms energy: -960.370183 where: bonds (distance) C4'-P energy: -167.090 bonds (distance) P-C4' energy: -178.663 flat angles C4'-P-C4' energy: -197.641 flat angles P-C4'-P energy: -139.324 tors. eta vs tors. theta energy: -277.652 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -3005.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.862422 (E_RNA) where: Base-Base interactions energy: -2095.573 where: short stacking energy: -854.312 Base-Backbone interact. energy: -2.668 local terms energy: -911.621847 where: bonds (distance) C4'-P energy: -173.589 bonds (distance) P-C4' energy: -162.152 flat angles C4'-P-C4' energy: -198.006 flat angles P-C4'-P energy: -118.503 tors. eta vs tors. theta energy: -259.372 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2902.404328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.404328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.033552 (E_RNA) where: Base-Base interactions energy: -1979.848 where: short stacking energy: -823.664 Base-Backbone interact. energy: 4.053 local terms energy: -930.238569 where: bonds (distance) C4'-P energy: -163.232 bonds (distance) P-C4' energy: -170.104 flat angles C4'-P-C4' energy: -197.180 flat angles P-C4'-P energy: -137.768 tors. eta vs tors. theta energy: -261.955 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2763.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.904746 (E_RNA) where: Base-Base interactions energy: -1892.055 where: short stacking energy: -757.305 Base-Backbone interact. energy: -3.926 local terms energy: -871.923269 where: bonds (distance) C4'-P energy: -154.988 bonds (distance) P-C4' energy: -172.598 flat angles C4'-P-C4' energy: -171.819 flat angles P-C4'-P energy: -138.605 tors. eta vs tors. theta energy: -233.913 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2561.013348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.013348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.272437 (E_RNA) where: Base-Base interactions energy: -1738.478 where: short stacking energy: -707.580 Base-Backbone interact. energy: -1.552 local terms energy: -832.242215 where: bonds (distance) C4'-P energy: -168.933 bonds (distance) P-C4' energy: -160.140 flat angles C4'-P-C4' energy: -182.375 flat angles P-C4'-P energy: -104.636 tors. eta vs tors. theta energy: -216.158 Dist. restrs. and SS energy: 11.259 (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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2382.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.107247 (E_RNA) where: Base-Base interactions energy: -1619.610 where: short stacking energy: -656.705 Base-Backbone interact. energy: -0.747 local terms energy: -777.751082 where: bonds (distance) C4'-P energy: -149.369 bonds (distance) P-C4' energy: -146.226 flat angles C4'-P-C4' energy: -176.222 flat angles P-C4'-P energy: -120.587 tors. eta vs tors. theta energy: -185.348 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2340.396731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.396731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.940273 (E_RNA) where: Base-Base interactions energy: -1585.377 where: short stacking energy: -626.943 Base-Backbone interact. energy: 0.528 local terms energy: -765.091594 where: bonds (distance) C4'-P energy: -144.731 bonds (distance) P-C4' energy: -168.984 flat angles C4'-P-C4' energy: -167.693 flat angles P-C4'-P energy: -104.652 tors. eta vs tors. theta energy: -179.032 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2087.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.776373 (E_RNA) where: Base-Base interactions energy: -1406.140 where: short stacking energy: -593.852 Base-Backbone interact. energy: -1.179 local terms energy: -700.457407 where: bonds (distance) C4'-P energy: -132.011 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -162.015 flat angles P-C4'-P energy: -98.138 tors. eta vs tors. theta energy: -167.741 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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1869.172617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.172617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.114806 (E_RNA) where: Base-Base interactions energy: -1274.426 where: short stacking energy: -521.280 Base-Backbone interact. energy: -1.622 local terms energy: -625.066858 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -122.085 flat angles C4'-P-C4' energy: -151.368 flat angles P-C4'-P energy: -82.189 tors. eta vs tors. theta energy: -126.026 Dist. restrs. and SS energy: 31.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -3287.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3290.066779 (E_RNA) where: Base-Base interactions energy: -2269.035 where: short stacking energy: -893.636 Base-Backbone interact. energy: -3.794 local terms energy: -1017.238740 where: bonds (distance) C4'-P energy: -197.643 bonds (distance) P-C4' energy: -188.070 flat angles C4'-P-C4' energy: -208.804 flat angles P-C4'-P energy: -132.796 tors. eta vs tors. theta energy: -289.925 Dist. restrs. and SS energy: 2.159 (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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -3134.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.288022 (E_RNA) where: Base-Base interactions energy: -2136.895 where: short stacking energy: -876.732 Base-Backbone interact. energy: -7.482 local terms energy: -994.910406 where: bonds (distance) C4'-P energy: -192.232 bonds (distance) P-C4' energy: -181.792 flat angles C4'-P-C4' energy: -206.331 flat angles P-C4'-P energy: -134.761 tors. eta vs tors. theta energy: -279.795 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -3023.711352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.711352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.589735 (E_RNA) where: Base-Base interactions energy: -2088.115 where: short stacking energy: -847.771 Base-Backbone interact. energy: -5.100 local terms energy: -935.375538 where: bonds (distance) C4'-P energy: -178.772 bonds (distance) P-C4' energy: -160.006 flat angles C4'-P-C4' energy: -190.357 flat angles P-C4'-P energy: -129.410 tors. eta vs tors. theta energy: -276.831 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2929.747480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.747480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.175297 (E_RNA) where: Base-Base interactions energy: -2010.497 where: short stacking energy: -834.826 Base-Backbone interact. energy: -1.449 local terms energy: -922.229963 where: bonds (distance) C4'-P energy: -171.913 bonds (distance) P-C4' energy: -151.143 flat angles C4'-P-C4' energy: -192.950 flat angles P-C4'-P energy: -136.308 tors. eta vs tors. theta energy: -269.916 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: 290 Temperature: 1.100000 Total energy: -2709.910608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.910608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.451909 (E_RNA) where: Base-Base interactions energy: -1870.347 where: short stacking energy: -762.961 Base-Backbone interact. energy: 1.447 local terms energy: -847.552686 where: bonds (distance) C4'-P energy: -151.560 bonds (distance) P-C4' energy: -140.244 flat angles C4'-P-C4' energy: -191.631 flat angles P-C4'-P energy: -119.686 tors. eta vs tors. theta energy: -244.432 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2570.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.304919 (E_RNA) where: Base-Base interactions energy: -1740.271 where: short stacking energy: -725.628 Base-Backbone interact. energy: -2.272 local terms energy: -836.761856 where: bonds (distance) C4'-P energy: -155.589 bonds (distance) P-C4' energy: -155.330 flat angles C4'-P-C4' energy: -178.055 flat angles P-C4'-P energy: -117.232 tors. eta vs tors. theta energy: -230.556 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2394.772723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.772723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.406058 (E_RNA) where: Base-Base interactions energy: -1638.515 where: short stacking energy: -653.331 Base-Backbone interact. energy: 0.839 local terms energy: -767.730195 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -134.919 flat angles C4'-P-C4' energy: -196.806 flat angles P-C4'-P energy: -97.052 tors. eta vs tors. theta energy: -201.875 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2331.191715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.191715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.571808 (E_RNA) where: Base-Base interactions energy: -1547.501 where: short stacking energy: -631.010 Base-Backbone interact. energy: -5.432 local terms energy: -785.638683 where: bonds (distance) C4'-P energy: -158.029 bonds (distance) P-C4' energy: -157.948 flat angles C4'-P-C4' energy: -180.060 flat angles P-C4'-P energy: -104.989 tors. eta vs tors. theta energy: -184.612 Dist. restrs. and SS energy: 7.380 (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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2048.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.306542 (E_RNA) where: Base-Base interactions energy: -1381.437 where: short stacking energy: -530.330 Base-Backbone interact. energy: 1.601 local terms energy: -696.470657 where: bonds (distance) C4'-P energy: -156.836 bonds (distance) P-C4' energy: -158.529 flat angles C4'-P-C4' energy: -165.402 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -126.735 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1939.379839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.379839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.172738 (E_RNA) where: Base-Base interactions energy: -1274.878 where: short stacking energy: -493.420 Base-Backbone interact. energy: 1.765 local terms energy: -694.059517 where: bonds (distance) C4'-P energy: -141.383 bonds (distance) P-C4' energy: -147.243 flat angles C4'-P-C4' energy: -168.987 flat angles P-C4'-P energy: -95.757 tors. eta vs tors. theta energy: -140.690 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -3269.129896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3269.129896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.307398 (E_RNA) where: Base-Base interactions energy: -2283.718 where: short stacking energy: -916.467 Base-Backbone interact. energy: -4.189 local terms energy: -984.400553 where: bonds (distance) C4'-P energy: -173.562 bonds (distance) P-C4' energy: -194.463 flat angles C4'-P-C4' energy: -197.751 flat angles P-C4'-P energy: -131.739 tors. eta vs tors. theta energy: -286.885 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -3131.187947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.187947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.874914 (E_RNA) where: Base-Base interactions energy: -2155.571 where: short stacking energy: -901.221 Base-Backbone interact. energy: -6.824 local terms energy: -971.479848 where: bonds (distance) C4'-P energy: -169.475 bonds (distance) P-C4' energy: -172.266 flat angles C4'-P-C4' energy: -226.457 flat angles P-C4'-P energy: -129.282 tors. eta vs tors. theta energy: -273.999 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -3021.492975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.492975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.496988 (E_RNA) where: Base-Base interactions energy: -2084.760 where: short stacking energy: -848.395 Base-Backbone interact. energy: -3.777 local terms energy: -936.960216 where: bonds (distance) C4'-P energy: -159.891 bonds (distance) P-C4' energy: -179.366 flat angles C4'-P-C4' energy: -204.341 flat angles P-C4'-P energy: -118.550 tors. eta vs tors. theta energy: -274.812 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2891.875926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.875926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.978426 (E_RNA) where: Base-Base interactions energy: -1973.558 where: short stacking energy: -818.159 Base-Backbone interact. energy: -4.501 local terms energy: -917.918779 where: bonds (distance) C4'-P energy: -156.963 bonds (distance) P-C4' energy: -171.073 flat angles C4'-P-C4' energy: -197.855 flat angles P-C4'-P energy: -130.521 tors. eta vs tors. theta energy: -261.507 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2759.210093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.210093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.144551 (E_RNA) where: Base-Base interactions energy: -1914.563 where: short stacking energy: -783.236 Base-Backbone interact. energy: -0.023 local terms energy: -848.558196 where: bonds (distance) C4'-P energy: -146.065 bonds (distance) P-C4' energy: -157.288 flat angles C4'-P-C4' energy: -190.984 flat angles P-C4'-P energy: -124.265 tors. eta vs tors. theta energy: -229.956 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2591.138088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.138088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.310386 (E_RNA) where: Base-Base interactions energy: -1729.373 where: short stacking energy: -723.895 Base-Backbone interact. energy: -2.302 local terms energy: -865.635152 where: bonds (distance) C4'-P energy: -167.384 bonds (distance) P-C4' energy: -155.859 flat angles C4'-P-C4' energy: -177.873 flat angles P-C4'-P energy: -128.287 tors. eta vs tors. theta energy: -236.231 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2419.986627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.986627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.725120 (E_RNA) where: Base-Base interactions energy: -1672.167 where: short stacking energy: -648.155 Base-Backbone interact. energy: 8.127 local terms energy: -767.685292 where: bonds (distance) C4'-P energy: -132.220 bonds (distance) P-C4' energy: -156.647 flat angles C4'-P-C4' energy: -172.700 flat angles P-C4'-P energy: -106.169 tors. eta vs tors. theta energy: -199.950 Dist. restrs. and SS energy: 11.738 (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: 291 Temperature: 1.250000 Total energy: -2295.264994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.264994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.655839 (E_RNA) where: Base-Base interactions energy: -1607.547 where: short stacking energy: -622.293 Base-Backbone interact. energy: 0.913 local terms energy: -691.022583 where: bonds (distance) C4'-P energy: -148.356 bonds (distance) P-C4' energy: -109.152 flat angles C4'-P-C4' energy: -154.929 flat angles P-C4'-P energy: -107.980 tors. eta vs tors. theta energy: -170.606 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2058.477540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.477540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.087590 (E_RNA) where: Base-Base interactions energy: -1384.806 where: short stacking energy: -581.859 Base-Backbone interact. energy: 8.681 local terms energy: -712.962769 where: bonds (distance) C4'-P energy: -137.941 bonds (distance) P-C4' energy: -155.158 flat angles C4'-P-C4' energy: -165.040 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -162.395 Dist. restrs. and SS energy: 30.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1909.268725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.268725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.792791 (E_RNA) where: Base-Base interactions energy: -1291.082 where: short stacking energy: -508.188 Base-Backbone interact. energy: -1.919 local terms energy: -641.791153 where: bonds (distance) C4'-P energy: -131.822 bonds (distance) P-C4' energy: -137.873 flat angles C4'-P-C4' energy: -151.531 flat angles P-C4'-P energy: -79.915 tors. eta vs tors. theta energy: -140.650 Dist. restrs. and SS energy: 25.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -3311.954632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.954632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3315.329263 (E_RNA) where: Base-Base interactions energy: -2303.246 where: short stacking energy: -926.171 Base-Backbone interact. energy: -0.384 local terms energy: -1011.699652 where: bonds (distance) C4'-P energy: -174.059 bonds (distance) P-C4' energy: -183.281 flat angles C4'-P-C4' energy: -218.308 flat angles P-C4'-P energy: -138.748 tors. eta vs tors. theta energy: -297.304 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -3152.781904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.781904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.504633 (E_RNA) where: Base-Base interactions energy: -2154.036 where: short stacking energy: -888.849 Base-Backbone interact. energy: -3.484 local terms energy: -997.984804 where: bonds (distance) C4'-P energy: -183.919 bonds (distance) P-C4' energy: -180.949 flat angles C4'-P-C4' energy: -216.717 flat angles P-C4'-P energy: -138.694 tors. eta vs tors. theta energy: -277.706 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -3020.018921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.018921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.326021 (E_RNA) where: Base-Base interactions energy: -2115.134 where: short stacking energy: -863.995 Base-Backbone interact. energy: -1.121 local terms energy: -908.070343 where: bonds (distance) C4'-P energy: -158.862 bonds (distance) P-C4' energy: -155.220 flat angles C4'-P-C4' energy: -182.976 flat angles P-C4'-P energy: -145.728 tors. eta vs tors. theta energy: -265.284 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2944.021791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.021791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.745342 (E_RNA) where: Base-Base interactions energy: -2039.151 where: short stacking energy: -847.303 Base-Backbone interact. energy: -0.060 local terms energy: -908.534541 where: bonds (distance) C4'-P energy: -166.594 bonds (distance) P-C4' energy: -165.538 flat angles C4'-P-C4' energy: -194.884 flat angles P-C4'-P energy: -117.720 tors. eta vs tors. theta energy: -263.798 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2759.445970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.445970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.664624 (E_RNA) where: Base-Base interactions energy: -1886.517 where: short stacking energy: -783.281 Base-Backbone interact. energy: -4.166 local terms energy: -871.981146 where: bonds (distance) C4'-P energy: -137.722 bonds (distance) P-C4' energy: -169.235 flat angles C4'-P-C4' energy: -192.633 flat angles P-C4'-P energy: -124.954 tors. eta vs tors. theta energy: -247.437 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2612.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.579674 (E_RNA) where: Base-Base interactions energy: -1751.383 where: short stacking energy: -733.511 Base-Backbone interact. energy: -1.769 local terms energy: -865.427566 where: bonds (distance) C4'-P energy: -175.655 bonds (distance) P-C4' energy: -153.649 flat angles C4'-P-C4' energy: -201.234 flat angles P-C4'-P energy: -121.629 tors. eta vs tors. theta energy: -213.260 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2435.827523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.827523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.658313 (E_RNA) where: Base-Base interactions energy: -1675.883 where: short stacking energy: -701.363 Base-Backbone interact. energy: -0.950 local terms energy: -772.825640 where: bonds (distance) C4'-P energy: -155.604 bonds (distance) P-C4' energy: -125.867 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -107.571 tors. eta vs tors. theta energy: -205.918 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2323.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.453963 (E_RNA) where: Base-Base interactions energy: -1584.122 where: short stacking energy: -633.421 Base-Backbone interact. energy: -1.398 local terms energy: -742.933921 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -147.926 flat angles C4'-P-C4' energy: -174.431 flat angles P-C4'-P energy: -90.534 tors. eta vs tors. theta energy: -201.582 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2106.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.611878 (E_RNA) where: Base-Base interactions energy: -1428.811 where: short stacking energy: -556.266 Base-Backbone interact. energy: 3.455 local terms energy: -694.255847 where: bonds (distance) C4'-P energy: -141.598 bonds (distance) P-C4' energy: -149.834 flat angles C4'-P-C4' energy: -152.490 flat angles P-C4'-P energy: -85.086 tors. eta vs tors. theta energy: -165.248 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1919.068163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.068163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.657271 (E_RNA) where: Base-Base interactions energy: -1299.680 where: short stacking energy: -522.645 Base-Backbone interact. energy: -1.969 local terms energy: -648.008236 where: bonds (distance) C4'-P energy: -130.442 bonds (distance) P-C4' energy: -126.827 flat angles C4'-P-C4' energy: -151.312 flat angles P-C4'-P energy: -103.087 tors. eta vs tors. theta energy: -136.340 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -3320.035230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.035230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.634626 (E_RNA) where: Base-Base interactions energy: -2307.939 where: short stacking energy: -900.473 Base-Backbone interact. energy: 3.045 local terms energy: -1018.740441 where: bonds (distance) C4'-P energy: -182.796 bonds (distance) P-C4' energy: -179.316 flat angles C4'-P-C4' energy: -211.021 flat angles P-C4'-P energy: -153.749 tors. eta vs tors. theta energy: -291.858 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -3176.086966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.086966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3178.030422 (E_RNA) where: Base-Base interactions energy: -2156.786 where: short stacking energy: -915.048 Base-Backbone interact. energy: -1.744 local terms energy: -1019.500686 where: bonds (distance) C4'-P energy: -177.262 bonds (distance) P-C4' energy: -190.859 flat angles C4'-P-C4' energy: -209.895 flat angles P-C4'-P energy: -142.602 tors. eta vs tors. theta energy: -298.882 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -3038.773354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.773354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.660618 (E_RNA) where: Base-Base interactions energy: -2108.567 where: short stacking energy: -841.433 Base-Backbone interact. energy: -2.251 local terms energy: -932.843121 where: bonds (distance) C4'-P energy: -156.563 bonds (distance) P-C4' energy: -150.659 flat angles C4'-P-C4' energy: -207.682 flat angles P-C4'-P energy: -140.662 tors. eta vs tors. theta energy: -277.278 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2932.546276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.546276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.081189 (E_RNA) where: Base-Base interactions energy: -2010.009 where: short stacking energy: -857.985 Base-Backbone interact. energy: 0.468 local terms energy: -926.540345 where: bonds (distance) C4'-P energy: -150.557 bonds (distance) P-C4' energy: -173.898 flat angles C4'-P-C4' energy: -208.784 flat angles P-C4'-P energy: -137.507 tors. eta vs tors. theta energy: -255.795 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2721.352174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.352174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.225949 (E_RNA) where: Base-Base interactions energy: -1874.319 where: short stacking energy: -767.258 Base-Backbone interact. energy: 0.097 local terms energy: -850.003715 where: bonds (distance) C4'-P energy: -162.114 bonds (distance) P-C4' energy: -151.639 flat angles C4'-P-C4' energy: -184.749 flat angles P-C4'-P energy: -128.078 tors. eta vs tors. theta energy: -223.423 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2609.165981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.762628 (E_RNA) where: Base-Base interactions energy: -1774.381 where: short stacking energy: -749.454 Base-Backbone interact. energy: -4.744 local terms energy: -833.636960 where: bonds (distance) C4'-P energy: -145.973 bonds (distance) P-C4' energy: -167.452 flat angles C4'-P-C4' energy: -178.066 flat angles P-C4'-P energy: -107.183 tors. eta vs tors. theta energy: -234.963 Dist. restrs. and SS energy: 3.597 (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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2449.421467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.421467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.371509 (E_RNA) where: Base-Base interactions energy: -1665.911 where: short stacking energy: -671.270 Base-Backbone interact. energy: 4.732 local terms energy: -802.193037 where: bonds (distance) C4'-P energy: -140.481 bonds (distance) P-C4' energy: -153.626 flat angles C4'-P-C4' energy: -174.782 flat angles P-C4'-P energy: -121.596 tors. eta vs tors. theta energy: -211.708 Dist. restrs. and SS energy: 13.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2285.638000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.638000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.918532 (E_RNA) where: Base-Base interactions energy: -1582.431 where: short stacking energy: -641.359 Base-Backbone interact. energy: -2.094 local terms energy: -707.392837 where: bonds (distance) C4'-P energy: -139.535 bonds (distance) P-C4' energy: -152.799 flat angles C4'-P-C4' energy: -146.926 flat angles P-C4'-P energy: -94.352 tors. eta vs tors. theta energy: -173.781 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2122.025203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.574625 (E_RNA) where: Base-Base interactions energy: -1441.279 where: short stacking energy: -570.699 Base-Backbone interact. energy: -5.221 local terms energy: -695.074768 where: bonds (distance) C4'-P energy: -138.897 bonds (distance) P-C4' energy: -137.517 flat angles C4'-P-C4' energy: -161.799 flat angles P-C4'-P energy: -97.572 tors. eta vs tors. theta energy: -159.289 Dist. restrs. and SS energy: 19.549 (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: 293 Temperature: 1.350000 Total energy: -1886.456576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.456576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.897736 (E_RNA) where: Base-Base interactions energy: -1299.664 where: short stacking energy: -481.488 Base-Backbone interact. energy: 3.208 local terms energy: -618.442049 where: bonds (distance) C4'-P energy: -125.979 bonds (distance) P-C4' energy: -142.462 flat angles C4'-P-C4' energy: -135.846 flat angles P-C4'-P energy: -107.451 tors. eta vs tors. theta energy: -106.705 Dist. restrs. and SS energy: 28.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -3287.031108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.031108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.438650 (E_RNA) where: Base-Base interactions energy: -2302.217 where: short stacking energy: -925.754 Base-Backbone interact. energy: 2.156 local terms energy: -991.377657 where: bonds (distance) C4'-P energy: -183.373 bonds (distance) P-C4' energy: -187.362 flat angles C4'-P-C4' energy: -190.462 flat angles P-C4'-P energy: -145.084 tors. eta vs tors. theta energy: -285.097 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -3143.128333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.128333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.598292 (E_RNA) where: Base-Base interactions energy: -2134.325 where: short stacking energy: -875.633 Base-Backbone interact. energy: -0.733 local terms energy: -1013.540879 where: bonds (distance) C4'-P energy: -169.805 bonds (distance) P-C4' energy: -182.457 flat angles C4'-P-C4' energy: -209.076 flat angles P-C4'-P energy: -158.000 tors. eta vs tors. theta energy: -294.203 Dist. restrs. and SS energy: 5.470 (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: 294 Temperature: 1.000000 Total energy: -3041.232378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.232378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.846244 (E_RNA) where: Base-Base interactions energy: -2097.293 where: short stacking energy: -845.580 Base-Backbone interact. energy: -3.139 local terms energy: -944.414675 where: bonds (distance) C4'-P energy: -160.117 bonds (distance) P-C4' energy: -161.787 flat angles C4'-P-C4' energy: -198.800 flat angles P-C4'-P energy: -145.919 tors. eta vs tors. theta energy: -277.791 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2931.674921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.674921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.486038 (E_RNA) where: Base-Base interactions energy: -1999.561 where: short stacking energy: -845.343 Base-Backbone interact. energy: -5.456 local terms energy: -930.469378 where: bonds (distance) C4'-P energy: -166.727 bonds (distance) P-C4' energy: -166.003 flat angles C4'-P-C4' energy: -205.664 flat angles P-C4'-P energy: -132.388 tors. eta vs tors. theta energy: -259.687 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2746.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.582178 (E_RNA) where: Base-Base interactions energy: -1885.588 where: short stacking energy: -778.354 Base-Backbone interact. energy: -1.002 local terms energy: -863.992860 where: bonds (distance) C4'-P energy: -158.781 bonds (distance) P-C4' energy: -169.188 flat angles C4'-P-C4' energy: -190.985 flat angles P-C4'-P energy: -112.649 tors. eta vs tors. theta energy: -232.390 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2604.327981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.327981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.281927 (E_RNA) where: Base-Base interactions energy: -1773.838 where: short stacking energy: -732.481 Base-Backbone interact. energy: -1.545 local terms energy: -831.898363 where: bonds (distance) C4'-P energy: -134.589 bonds (distance) P-C4' energy: -163.957 flat angles C4'-P-C4' energy: -179.598 flat angles P-C4'-P energy: -111.323 tors. eta vs tors. theta energy: -242.431 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2500.945623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.945623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.836576 (E_RNA) where: Base-Base interactions energy: -1757.466 where: short stacking energy: -708.717 Base-Backbone interact. energy: 1.882 local terms energy: -752.252583 where: bonds (distance) C4'-P energy: -115.156 bonds (distance) P-C4' energy: -140.678 flat angles C4'-P-C4' energy: -166.891 flat angles P-C4'-P energy: -116.179 tors. eta vs tors. theta energy: -213.349 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2324.634595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.634595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.513290 (E_RNA) where: Base-Base interactions energy: -1569.001 where: short stacking energy: -666.694 Base-Backbone interact. energy: -4.183 local terms energy: -757.329188 where: bonds (distance) C4'-P energy: -137.492 bonds (distance) P-C4' energy: -147.168 flat angles C4'-P-C4' energy: -179.094 flat angles P-C4'-P energy: -102.552 tors. eta vs tors. theta energy: -191.024 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2168.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.937353 (E_RNA) where: Base-Base interactions energy: -1507.672 where: short stacking energy: -609.624 Base-Backbone interact. energy: -0.567 local terms energy: -676.698128 where: bonds (distance) C4'-P energy: -134.689 bonds (distance) P-C4' energy: -119.371 flat angles C4'-P-C4' energy: -158.056 flat angles P-C4'-P energy: -91.832 tors. eta vs tors. theta energy: -172.749 Dist. restrs. and SS energy: 16.108 (S_DIST_RNA) chem. 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: -1893.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.869377 (E_RNA) where: Base-Base interactions energy: -1281.774 where: short stacking energy: -497.174 Base-Backbone interact. energy: 1.764 local terms energy: -648.859498 where: bonds (distance) C4'-P energy: -131.569 bonds (distance) P-C4' energy: -147.707 flat angles C4'-P-C4' energy: -146.141 flat angles P-C4'-P energy: -96.457 tors. eta vs tors. theta energy: -126.985 Dist. restrs. and SS energy: 35.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3280.301213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.301213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.595117 (E_RNA) where: Base-Base interactions energy: -2293.520 where: short stacking energy: -926.571 Base-Backbone interact. energy: 1.414 local terms energy: -993.489061 where: bonds (distance) C4'-P energy: -178.181 bonds (distance) P-C4' energy: -181.510 flat angles C4'-P-C4' energy: -209.031 flat angles P-C4'-P energy: -139.062 tors. eta vs tors. theta energy: -285.705 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -3146.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.022868 (E_RNA) where: Base-Base interactions energy: -2169.332 where: short stacking energy: -924.483 Base-Backbone interact. energy: 0.998 local terms energy: -981.688856 where: bonds (distance) C4'-P energy: -180.915 bonds (distance) P-C4' energy: -175.435 flat angles C4'-P-C4' energy: -196.561 flat angles P-C4'-P energy: -133.533 tors. eta vs tors. theta energy: -295.245 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -3015.203900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.020181 (E_RNA) where: Base-Base interactions energy: -2119.460 where: short stacking energy: -861.046 Base-Backbone interact. energy: -0.880 local terms energy: -898.680522 where: bonds (distance) C4'-P energy: -167.224 bonds (distance) P-C4' energy: -165.032 flat angles C4'-P-C4' energy: -176.993 flat angles P-C4'-P energy: -119.586 tors. eta vs tors. theta energy: -269.845 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2931.072683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.072683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.763013 (E_RNA) where: Base-Base interactions energy: -1983.697 where: short stacking energy: -855.049 Base-Backbone interact. energy: -3.818 local terms energy: -948.247332 where: bonds (distance) C4'-P energy: -182.976 bonds (distance) P-C4' energy: -170.549 flat angles C4'-P-C4' energy: -196.662 flat angles P-C4'-P energy: -129.940 tors. eta vs tors. theta energy: -268.121 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2751.628777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.628777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.561476 (E_RNA) where: Base-Base interactions energy: -1878.217 where: short stacking energy: -800.619 Base-Backbone interact. energy: -3.965 local terms energy: -874.379414 where: bonds (distance) C4'-P energy: -151.943 bonds (distance) P-C4' energy: -143.490 flat angles C4'-P-C4' energy: -192.757 flat angles P-C4'-P energy: -129.880 tors. eta vs tors. theta energy: -256.309 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2620.059227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.059227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.350837 (E_RNA) where: Base-Base interactions energy: -1772.560 where: short stacking energy: -734.349 Base-Backbone interact. energy: -2.016 local terms energy: -848.775417 where: bonds (distance) C4'-P energy: -162.868 bonds (distance) P-C4' energy: -154.793 flat angles C4'-P-C4' energy: -190.663 flat angles P-C4'-P energy: -127.738 tors. eta vs tors. theta energy: -212.714 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2474.729185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.729185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.465900 (E_RNA) where: Base-Base interactions energy: -1699.762 where: short stacking energy: -677.960 Base-Backbone interact. energy: -0.608 local terms energy: -788.095677 where: bonds (distance) C4'-P energy: -143.518 bonds (distance) P-C4' energy: -137.722 flat angles C4'-P-C4' energy: -168.645 flat angles P-C4'-P energy: -112.436 tors. eta vs tors. theta energy: -225.775 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2301.677058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.677058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.928534 (E_RNA) where: Base-Base interactions energy: -1543.071 where: short stacking energy: -623.711 Base-Backbone interact. energy: 2.978 local terms energy: -765.835723 where: bonds (distance) C4'-P energy: -141.621 bonds (distance) P-C4' energy: -156.398 flat angles C4'-P-C4' energy: -159.757 flat angles P-C4'-P energy: -114.629 tors. eta vs tors. theta energy: -193.431 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2093.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.195396 (E_RNA) where: Base-Base interactions energy: -1435.234 where: short stacking energy: -550.636 Base-Backbone interact. energy: 2.516 local terms energy: -683.477075 where: bonds (distance) C4'-P energy: -138.786 bonds (distance) P-C4' energy: -141.517 flat angles C4'-P-C4' energy: -151.514 flat angles P-C4'-P energy: -102.806 tors. eta vs tors. theta energy: -148.854 Dist. restrs. and SS energy: 22.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1880.633739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.633739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.083902 (E_RNA) where: Base-Base interactions energy: -1261.701 where: short stacking energy: -503.847 Base-Backbone interact. energy: 3.297 local terms energy: -647.679325 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -158.669 flat angles C4'-P-C4' energy: -133.945 flat angles P-C4'-P energy: -88.112 tors. eta vs tors. theta energy: -126.294 Dist. restrs. and SS energy: 25.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -3263.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.825596 (E_RNA) where: Base-Base interactions energy: -2262.348 where: short stacking energy: -928.869 Base-Backbone interact. energy: -0.779 local terms energy: -1004.699235 where: bonds (distance) C4'-P energy: -180.556 bonds (distance) P-C4' energy: -174.167 flat angles C4'-P-C4' energy: -217.869 flat angles P-C4'-P energy: -141.316 tors. eta vs tors. theta energy: -290.792 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -3186.126688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.126688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.164299 (E_RNA) where: Base-Base interactions energy: -2217.709 where: short stacking energy: -907.455 Base-Backbone interact. energy: -3.623 local terms energy: -969.831704 where: bonds (distance) C4'-P energy: -171.052 bonds (distance) P-C4' energy: -159.004 flat angles C4'-P-C4' energy: -197.422 flat angles P-C4'-P energy: -150.997 tors. eta vs tors. theta energy: -291.357 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -3020.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.609938 (E_RNA) where: Base-Base interactions energy: -2071.867 where: short stacking energy: -850.848 Base-Backbone interact. energy: -0.844 local terms energy: -951.899007 where: bonds (distance) C4'-P energy: -168.016 bonds (distance) P-C4' energy: -171.564 flat angles C4'-P-C4' energy: -194.942 flat angles P-C4'-P energy: -133.133 tors. eta vs tors. theta energy: -284.244 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2925.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.928350 (E_RNA) where: Base-Base interactions energy: -2023.573 where: short stacking energy: -847.069 Base-Backbone interact. energy: -2.285 local terms energy: -904.070160 where: bonds (distance) C4'-P energy: -151.629 bonds (distance) P-C4' energy: -166.292 flat angles C4'-P-C4' energy: -195.561 flat angles P-C4'-P energy: -130.964 tors. eta vs tors. theta energy: -259.623 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2742.908234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.908234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.206308 (E_RNA) where: Base-Base interactions energy: -1873.127 where: short stacking energy: -778.622 Base-Backbone interact. energy: 0.659 local terms energy: -874.738834 where: bonds (distance) C4'-P energy: -174.604 bonds (distance) P-C4' energy: -160.122 flat angles C4'-P-C4' energy: -183.637 flat angles P-C4'-P energy: -113.810 tors. eta vs tors. theta energy: -242.566 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2511.322460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.322460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.875246 (E_RNA) where: Base-Base interactions energy: -1700.779 where: short stacking energy: -697.216 Base-Backbone interact. energy: 4.553 local terms energy: -817.649205 where: bonds (distance) C4'-P energy: -132.459 bonds (distance) P-C4' energy: -173.392 flat angles C4'-P-C4' energy: -171.290 flat angles P-C4'-P energy: -121.445 tors. eta vs tors. theta energy: -219.063 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2426.150687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.150687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.244449 (E_RNA) where: Base-Base interactions energy: -1625.614 where: short stacking energy: -676.636 Base-Backbone interact. energy: -1.823 local terms energy: -802.808016 where: bonds (distance) C4'-P energy: -151.465 bonds (distance) P-C4' energy: -144.576 flat angles C4'-P-C4' energy: -172.731 flat angles P-C4'-P energy: -115.724 tors. eta vs tors. theta energy: -218.311 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2334.080629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.080629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.598486 (E_RNA) where: Base-Base interactions energy: -1595.748 where: short stacking energy: -619.172 Base-Backbone interact. energy: -0.034 local terms energy: -758.816523 where: bonds (distance) C4'-P energy: -155.736 bonds (distance) P-C4' energy: -142.280 flat angles C4'-P-C4' energy: -170.630 flat angles P-C4'-P energy: -105.816 tors. eta vs tors. theta energy: -184.354 Dist. restrs. and SS energy: 20.518 (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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2182.689887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.937614 (E_RNA) where: Base-Base interactions energy: -1462.895 where: short stacking energy: -612.857 Base-Backbone interact. energy: -3.056 local terms energy: -741.986519 where: bonds (distance) C4'-P energy: -154.205 bonds (distance) P-C4' energy: -154.291 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -90.607 tors. eta vs tors. theta energy: -175.190 Dist. restrs. and SS energy: 25.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1842.393616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.393616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.066616 (E_RNA) where: Base-Base interactions energy: -1278.841 where: short stacking energy: -494.338 Base-Backbone interact. energy: 4.189 local terms energy: -597.414059 where: bonds (distance) C4'-P energy: -139.859 bonds (distance) P-C4' energy: -128.577 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -78.389 tors. eta vs tors. theta energy: -120.437 Dist. restrs. and SS energy: 29.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -3272.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.262610 (E_RNA) where: Base-Base interactions energy: -2281.770 where: short stacking energy: -924.824 Base-Backbone interact. energy: -2.427 local terms energy: -993.066324 where: bonds (distance) C4'-P energy: -177.862 bonds (distance) P-C4' energy: -183.251 flat angles C4'-P-C4' energy: -197.438 flat angles P-C4'-P energy: -146.824 tors. eta vs tors. theta energy: -287.692 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -3195.572449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3195.572449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.523540 (E_RNA) where: Base-Base interactions energy: -2196.166 where: short stacking energy: -926.860 Base-Backbone interact. energy: 0.627 local terms energy: -1003.984150 where: bonds (distance) C4'-P energy: -175.516 bonds (distance) P-C4' energy: -177.115 flat angles C4'-P-C4' energy: -199.656 flat angles P-C4'-P energy: -146.611 tors. eta vs tors. theta energy: -305.086 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -3049.488716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.488716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.563833 (E_RNA) where: Base-Base interactions energy: -2088.615 where: short stacking energy: -850.194 Base-Backbone interact. energy: -6.947 local terms energy: -960.001467 where: bonds (distance) C4'-P energy: -167.436 bonds (distance) P-C4' energy: -180.918 flat angles C4'-P-C4' energy: -196.643 flat angles P-C4'-P energy: -135.958 tors. eta vs tors. theta energy: -279.047 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2921.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.996568 (E_RNA) where: Base-Base interactions energy: -2028.402 where: short stacking energy: -835.478 Base-Backbone interact. energy: -0.849 local terms energy: -899.745409 where: bonds (distance) C4'-P energy: -167.509 bonds (distance) P-C4' energy: -163.073 flat angles C4'-P-C4' energy: -179.652 flat angles P-C4'-P energy: -127.467 tors. eta vs tors. theta energy: -262.044 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2734.658205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.658205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.629629 (E_RNA) where: Base-Base interactions energy: -1833.778 where: short stacking energy: -754.188 Base-Backbone interact. energy: -2.116 local terms energy: -902.735773 where: bonds (distance) C4'-P energy: -169.171 bonds (distance) P-C4' energy: -170.226 flat angles C4'-P-C4' energy: -196.167 flat angles P-C4'-P energy: -125.370 tors. eta vs tors. theta energy: -241.802 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2526.817393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.817393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.309437 (E_RNA) where: Base-Base interactions energy: -1718.251 where: short stacking energy: -709.285 Base-Backbone interact. energy: -1.587 local terms energy: -812.471468 where: bonds (distance) C4'-P energy: -142.424 bonds (distance) P-C4' energy: -150.175 flat angles C4'-P-C4' energy: -187.489 flat angles P-C4'-P energy: -118.756 tors. eta vs tors. theta energy: -213.627 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2456.816903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.816903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.642920 (E_RNA) where: Base-Base interactions energy: -1670.653 where: short stacking energy: -700.375 Base-Backbone interact. energy: -1.915 local terms energy: -788.074018 where: bonds (distance) C4'-P energy: -143.601 bonds (distance) P-C4' energy: -147.276 flat angles C4'-P-C4' energy: -160.713 flat angles P-C4'-P energy: -116.528 tors. eta vs tors. theta energy: -219.957 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2237.153327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.153327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.096246 (E_RNA) where: Base-Base interactions energy: -1511.784 where: short stacking energy: -625.050 Base-Backbone interact. energy: -2.803 local terms energy: -735.509375 where: bonds (distance) C4'-P energy: -134.845 bonds (distance) P-C4' energy: -136.076 flat angles C4'-P-C4' energy: -181.368 flat angles P-C4'-P energy: -92.204 tors. eta vs tors. theta energy: -191.017 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2138.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.939802 (E_RNA) where: Base-Base interactions energy: -1425.874 where: short stacking energy: -569.396 Base-Backbone interact. energy: -3.516 local terms energy: -718.549809 where: bonds (distance) C4'-P energy: -150.757 bonds (distance) P-C4' energy: -146.905 flat angles C4'-P-C4' energy: -158.256 flat angles P-C4'-P energy: -87.139 tors. eta vs tors. theta energy: -175.493 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1868.300150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.300150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.344675 (E_RNA) where: Base-Base interactions energy: -1258.657 where: short stacking energy: -502.312 Base-Backbone interact. energy: -2.377 local terms energy: -629.311272 where: bonds (distance) C4'-P energy: -146.868 bonds (distance) P-C4' energy: -132.274 flat angles C4'-P-C4' energy: -146.628 flat angles P-C4'-P energy: -78.077 tors. eta vs tors. theta energy: -125.464 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3302.181582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.181582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3307.264590 (E_RNA) where: Base-Base interactions energy: -2301.309 where: short stacking energy: -924.908 Base-Backbone interact. energy: -0.528 local terms energy: -1005.427189 where: bonds (distance) C4'-P energy: -174.509 bonds (distance) P-C4' energy: -189.988 flat angles C4'-P-C4' energy: -213.019 flat angles P-C4'-P energy: -139.698 tors. eta vs tors. theta energy: -288.213 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -3158.434965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.434965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.959506 (E_RNA) where: Base-Base interactions energy: -2159.399 where: short stacking energy: -896.023 Base-Backbone interact. energy: -2.891 local terms energy: -999.669315 where: bonds (distance) C4'-P energy: -173.676 bonds (distance) P-C4' energy: -180.235 flat angles C4'-P-C4' energy: -218.716 flat angles P-C4'-P energy: -137.295 tors. eta vs tors. theta energy: -289.748 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -3014.142324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.142324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.296866 (E_RNA) where: Base-Base interactions energy: -2094.523 where: short stacking energy: -822.840 Base-Backbone interact. energy: -3.042 local terms energy: -921.731169 where: bonds (distance) C4'-P energy: -148.408 bonds (distance) P-C4' energy: -168.823 flat angles C4'-P-C4' energy: -198.936 flat angles P-C4'-P energy: -137.682 tors. eta vs tors. theta energy: -267.882 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2915.104812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.104812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.064099 (E_RNA) where: Base-Base interactions energy: -2011.548 where: short stacking energy: -845.814 Base-Backbone interact. energy: -4.828 local terms energy: -904.687454 where: bonds (distance) C4'-P energy: -163.054 bonds (distance) P-C4' energy: -169.033 flat angles C4'-P-C4' energy: -186.903 flat angles P-C4'-P energy: -124.967 tors. eta vs tors. theta energy: -260.730 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2750.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.926223 (E_RNA) where: Base-Base interactions energy: -1896.061 where: short stacking energy: -804.447 Base-Backbone interact. energy: -0.429 local terms energy: -858.436370 where: bonds (distance) C4'-P energy: -162.717 bonds (distance) P-C4' energy: -129.491 flat angles C4'-P-C4' energy: -199.479 flat angles P-C4'-P energy: -127.539 tors. eta vs tors. theta energy: -239.210 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2573.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.390659 (E_RNA) where: Base-Base interactions energy: -1767.130 where: short stacking energy: -712.314 Base-Backbone interact. energy: 1.566 local terms energy: -816.826736 where: bonds (distance) C4'-P energy: -146.403 bonds (distance) P-C4' energy: -168.761 flat angles C4'-P-C4' energy: -185.700 flat angles P-C4'-P energy: -93.402 tors. eta vs tors. theta energy: -222.561 Dist. restrs. and SS energy: 8.880 (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: 298 Temperature: 1.200000 Total energy: -2394.451855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.451855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.540910 (E_RNA) where: Base-Base interactions energy: -1603.199 where: short stacking energy: -682.216 Base-Backbone interact. energy: 3.736 local terms energy: -802.078637 where: bonds (distance) C4'-P energy: -146.381 bonds (distance) P-C4' energy: -150.686 flat angles C4'-P-C4' energy: -176.484 flat angles P-C4'-P energy: -123.576 tors. eta vs tors. theta energy: -204.951 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2264.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.013939 (E_RNA) where: Base-Base interactions energy: -1546.544 where: short stacking energy: -583.646 Base-Backbone interact. energy: -0.479 local terms energy: -737.991127 where: bonds (distance) C4'-P energy: -153.173 bonds (distance) P-C4' energy: -122.768 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -105.468 tors. eta vs tors. theta energy: -200.369 Dist. restrs. and SS energy: 20.170 (S_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: 298 Temperature: 1.300000 Total energy: -2141.151397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.151397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.975636 (E_RNA) where: Base-Base interactions energy: -1461.266 where: short stacking energy: -595.143 Base-Backbone interact. energy: 0.940 local terms energy: -696.649299 where: bonds (distance) C4'-P energy: -138.685 bonds (distance) P-C4' energy: -139.070 flat angles C4'-P-C4' energy: -147.691 flat angles P-C4'-P energy: -78.256 tors. eta vs tors. theta energy: -192.948 Dist. restrs. and SS energy: 15.824 (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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1870.839326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.839326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.827759 (E_RNA) where: Base-Base interactions energy: -1264.856 where: short stacking energy: -512.239 Base-Backbone interact. energy: 2.733 local terms energy: -630.704714 where: bonds (distance) C4'-P energy: -121.818 bonds (distance) P-C4' energy: -151.010 flat angles C4'-P-C4' energy: -142.806 flat angles P-C4'-P energy: -84.312 tors. eta vs tors. theta energy: -130.759 Dist. restrs. and SS energy: 21.988 (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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -3290.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3293.250515 (E_RNA) where: Base-Base interactions energy: -2280.789 where: short stacking energy: -921.408 Base-Backbone interact. energy: -1.894 local terms energy: -1010.567323 where: bonds (distance) C4'-P energy: -188.107 bonds (distance) P-C4' energy: -183.615 flat angles C4'-P-C4' energy: -202.895 flat angles P-C4'-P energy: -146.555 tors. eta vs tors. theta energy: -289.397 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -3141.556224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.556224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.237969 (E_RNA) where: Base-Base interactions energy: -2153.563 where: short stacking energy: -880.248 Base-Backbone interact. energy: -1.566 local terms energy: -990.109177 where: bonds (distance) C4'-P energy: -186.954 bonds (distance) P-C4' energy: -151.221 flat angles C4'-P-C4' energy: -210.494 flat angles P-C4'-P energy: -146.598 tors. eta vs tors. theta energy: -294.842 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -3071.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.120840 (E_RNA) where: Base-Base interactions energy: -2132.400 where: short stacking energy: -874.050 Base-Backbone interact. energy: -2.617 local terms energy: -941.104079 where: bonds (distance) C4'-P energy: -159.132 bonds (distance) P-C4' energy: -167.778 flat angles C4'-P-C4' energy: -212.745 flat angles P-C4'-P energy: -133.613 tors. eta vs tors. theta energy: -267.836 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2941.070001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.070001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.274180 (E_RNA) where: Base-Base interactions energy: -1993.826 where: short stacking energy: -847.148 Base-Backbone interact. energy: -2.020 local terms energy: -950.427800 where: bonds (distance) C4'-P energy: -158.609 bonds (distance) P-C4' energy: -176.253 flat angles C4'-P-C4' energy: -201.078 flat angles P-C4'-P energy: -135.705 tors. eta vs tors. theta energy: -278.784 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2716.910764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.910764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.016570 (E_RNA) where: Base-Base interactions energy: -1841.589 where: short stacking energy: -782.066 Base-Backbone interact. energy: -0.945 local terms energy: -879.482477 where: bonds (distance) C4'-P energy: -162.630 bonds (distance) P-C4' energy: -170.904 flat angles C4'-P-C4' energy: -176.237 flat angles P-C4'-P energy: -119.470 tors. eta vs tors. theta energy: -250.241 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2558.289899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.993521 (E_RNA) where: Base-Base interactions energy: -1744.951 where: short stacking energy: -733.912 Base-Backbone interact. energy: -1.504 local terms energy: -816.537972 where: bonds (distance) C4'-P energy: -141.991 bonds (distance) P-C4' energy: -162.070 flat angles C4'-P-C4' energy: -182.267 flat angles P-C4'-P energy: -112.172 tors. eta vs tors. theta energy: -218.037 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2411.231520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.231520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.131218 (E_RNA) where: Base-Base interactions energy: -1623.546 where: short stacking energy: -677.992 Base-Backbone interact. energy: -3.682 local terms energy: -790.903392 where: bonds (distance) C4'-P energy: -148.125 bonds (distance) P-C4' energy: -169.150 flat angles C4'-P-C4' energy: -171.238 flat angles P-C4'-P energy: -104.111 tors. eta vs tors. theta energy: -198.278 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2236.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.319652 (E_RNA) where: Base-Base interactions energy: -1503.123 where: short stacking energy: -603.652 Base-Backbone interact. energy: 3.631 local terms energy: -755.827178 where: bonds (distance) C4'-P energy: -140.437 bonds (distance) P-C4' energy: -165.606 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -104.327 tors. eta vs tors. theta energy: -179.558 Dist. restrs. and SS energy: 19.027 (S_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: 299 Temperature: 1.300000 Total energy: -2125.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.995141 (E_RNA) where: Base-Base interactions energy: -1404.975 where: short stacking energy: -593.006 Base-Backbone interact. energy: 2.673 local terms energy: -749.693853 where: bonds (distance) C4'-P energy: -163.461 bonds (distance) P-C4' energy: -148.472 flat angles C4'-P-C4' energy: -172.803 flat angles P-C4'-P energy: -96.395 tors. eta vs tors. theta energy: -168.562 Dist. restrs. and SS energy: 26.321 (S_DIST_RNA) chem. 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: -1878.813482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.813482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.636639 (E_RNA) where: Base-Base interactions energy: -1257.866 where: short stacking energy: -522.321 Base-Backbone interact. energy: 3.600 local terms energy: -651.370652 where: bonds (distance) C4'-P energy: -140.239 bonds (distance) P-C4' energy: -125.934 flat angles C4'-P-C4' energy: -164.774 flat angles P-C4'-P energy: -86.857 tors. eta vs tors. theta energy: -133.567 Dist. restrs. and SS energy: 26.823 (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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -3276.454943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.180408 (E_RNA) where: Base-Base interactions energy: -2260.447 where: short stacking energy: -934.835 Base-Backbone interact. energy: -1.419 local terms energy: -1017.314420 where: bonds (distance) C4'-P energy: -182.747 bonds (distance) P-C4' energy: -184.774 flat angles C4'-P-C4' energy: -203.405 flat angles P-C4'-P energy: -150.212 tors. eta vs tors. theta energy: -296.178 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -3117.606645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.606645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.801596 (E_RNA) where: Base-Base interactions energy: -2158.071 where: short stacking energy: -886.946 Base-Backbone interact. energy: 0.301 local terms energy: -962.031556 where: bonds (distance) C4'-P energy: -169.726 bonds (distance) P-C4' energy: -177.262 flat angles C4'-P-C4' energy: -208.034 flat angles P-C4'-P energy: -123.456 tors. eta vs tors. theta energy: -283.555 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -3017.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.832276 (E_RNA) where: Base-Base interactions energy: -2085.287 where: short stacking energy: -831.492 Base-Backbone interact. energy: 0.168 local terms energy: -936.713488 where: bonds (distance) C4'-P energy: -169.900 bonds (distance) P-C4' energy: -171.208 flat angles C4'-P-C4' energy: -193.399 flat angles P-C4'-P energy: -130.923 tors. eta vs tors. theta energy: -271.283 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2952.957618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.067900 (E_RNA) where: Base-Base interactions energy: -2031.775 where: short stacking energy: -830.086 Base-Backbone interact. energy: -1.914 local terms energy: -923.378517 where: bonds (distance) C4'-P energy: -167.215 bonds (distance) P-C4' energy: -177.060 flat angles C4'-P-C4' energy: -193.432 flat angles P-C4'-P energy: -128.678 tors. eta vs tors. theta energy: -256.993 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2734.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.338583 (E_RNA) where: Base-Base interactions energy: -1852.744 where: short stacking energy: -774.516 Base-Backbone interact. energy: -3.167 local terms energy: -886.427822 where: bonds (distance) C4'-P energy: -155.863 bonds (distance) P-C4' energy: -173.173 flat angles C4'-P-C4' energy: -183.382 flat angles P-C4'-P energy: -126.897 tors. eta vs tors. theta energy: -247.113 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2562.331343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.331343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.025785 (E_RNA) where: Base-Base interactions energy: -1737.522 where: short stacking energy: -717.826 Base-Backbone interact. energy: -2.955 local terms energy: -825.549140 where: bonds (distance) C4'-P energy: -159.854 bonds (distance) P-C4' energy: -144.149 flat angles C4'-P-C4' energy: -185.912 flat angles P-C4'-P energy: -115.083 tors. eta vs tors. theta energy: -220.551 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2417.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.856150 (E_RNA) where: Base-Base interactions energy: -1649.612 where: short stacking energy: -687.915 Base-Backbone interact. energy: 3.865 local terms energy: -783.109292 where: bonds (distance) C4'-P energy: -138.503 bonds (distance) P-C4' energy: -155.636 flat angles C4'-P-C4' energy: -165.514 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -217.009 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2254.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.521510 (E_RNA) where: Base-Base interactions energy: -1554.756 where: short stacking energy: -645.580 Base-Backbone interact. energy: 1.995 local terms energy: -716.760126 where: bonds (distance) C4'-P energy: -159.381 bonds (distance) P-C4' energy: -118.585 flat angles C4'-P-C4' energy: -158.424 flat angles P-C4'-P energy: -85.156 tors. eta vs tors. theta energy: -195.214 Dist. restrs. and SS energy: 15.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2202.131344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.131344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.028471 (E_RNA) where: Base-Base interactions energy: -1535.408 where: short stacking energy: -624.000 Base-Backbone interact. energy: -1.327 local terms energy: -682.293319 where: bonds (distance) C4'-P energy: -138.770 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -160.841 flat angles P-C4'-P energy: -92.961 tors. eta vs tors. theta energy: -165.248 Dist. restrs. and SS energy: 16.897 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1965.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.815099 (E_RNA) where: Base-Base interactions energy: -1329.140 where: short stacking energy: -561.607 Base-Backbone interact. energy: -2.100 local terms energy: -667.574202 where: bonds (distance) C4'-P energy: -127.775 bonds (distance) P-C4' energy: -154.270 flat angles C4'-P-C4' energy: -146.644 flat angles P-C4'-P energy: -94.823 tors. eta vs tors. theta energy: -144.063 Dist. restrs. and SS energy: 33.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -3278.368248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.368248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.337013 (E_RNA) where: Base-Base interactions energy: -2291.395 where: short stacking energy: -942.488 Base-Backbone interact. energy: 0.079 local terms energy: -991.020653 where: bonds (distance) C4'-P energy: -177.693 bonds (distance) P-C4' energy: -171.402 flat angles C4'-P-C4' energy: -205.165 flat angles P-C4'-P energy: -148.796 tors. eta vs tors. theta energy: -287.965 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -3133.377298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.377298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.207573 (E_RNA) where: Base-Base interactions energy: -2165.936 where: short stacking energy: -893.800 Base-Backbone interact. energy: -2.068 local terms energy: -968.203451 where: bonds (distance) C4'-P energy: -175.881 bonds (distance) P-C4' energy: -170.111 flat angles C4'-P-C4' energy: -200.024 flat angles P-C4'-P energy: -145.063 tors. eta vs tors. theta energy: -277.125 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -3049.672348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.672348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.336642 (E_RNA) where: Base-Base interactions energy: -2119.382 where: short stacking energy: -838.104 Base-Backbone interact. energy: 1.901 local terms energy: -934.855741 where: bonds (distance) C4'-P energy: -183.996 bonds (distance) P-C4' energy: -146.801 flat angles C4'-P-C4' energy: -196.297 flat angles P-C4'-P energy: -129.133 tors. eta vs tors. theta energy: -278.629 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2917.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.193797 (E_RNA) where: Base-Base interactions energy: -1991.403 where: short stacking energy: -816.426 Base-Backbone interact. energy: -1.317 local terms energy: -928.474330 where: bonds (distance) C4'-P energy: -164.634 bonds (distance) P-C4' energy: -174.604 flat angles C4'-P-C4' energy: -188.501 flat angles P-C4'-P energy: -140.656 tors. eta vs tors. theta energy: -260.079 Dist. restrs. and SS energy: 4.151 (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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2726.876276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.876276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.873535 (E_RNA) where: Base-Base interactions energy: -1850.923 where: short stacking energy: -771.843 Base-Backbone interact. energy: -3.705 local terms energy: -875.246194 where: bonds (distance) C4'-P energy: -161.240 bonds (distance) P-C4' energy: -157.542 flat angles C4'-P-C4' energy: -196.198 flat angles P-C4'-P energy: -129.182 tors. eta vs tors. theta energy: -231.084 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2607.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.127569 (E_RNA) where: Base-Base interactions energy: -1768.758 where: short stacking energy: -734.286 Base-Backbone interact. energy: -2.863 local terms energy: -841.507001 where: bonds (distance) C4'-P energy: -175.433 bonds (distance) P-C4' energy: -145.755 flat angles C4'-P-C4' energy: -178.308 flat angles P-C4'-P energy: -111.025 tors. eta vs tors. theta energy: -230.986 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2432.255331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.255331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.667416 (E_RNA) where: Base-Base interactions energy: -1630.182 where: short stacking energy: -676.700 Base-Backbone interact. energy: -1.030 local terms energy: -807.454791 where: bonds (distance) C4'-P energy: -157.135 bonds (distance) P-C4' energy: -143.495 flat angles C4'-P-C4' energy: -184.877 flat angles P-C4'-P energy: -116.136 tors. eta vs tors. theta energy: -205.812 Dist. restrs. and SS energy: 6.412 (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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2203.503605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.503605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.810258 (E_RNA) where: Base-Base interactions energy: -1486.335 where: short stacking energy: -628.261 Base-Backbone interact. energy: -3.736 local terms energy: -729.740045 where: bonds (distance) C4'-P energy: -142.848 bonds (distance) P-C4' energy: -142.599 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -106.209 tors. eta vs tors. theta energy: -183.711 Dist. restrs. and SS energy: 16.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2122.920478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.920478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.613088 (E_RNA) where: Base-Base interactions energy: -1478.074 where: short stacking energy: -598.164 Base-Backbone interact. energy: -2.622 local terms energy: -658.916978 where: bonds (distance) C4'-P energy: -150.265 bonds (distance) P-C4' energy: -131.625 flat angles C4'-P-C4' energy: -156.414 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -162.116 Dist. restrs. and SS energy: 16.693 (S_DIST_RNA) chem. 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: -1973.696193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.696193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.002082 (E_RNA) where: Base-Base interactions energy: -1324.139 where: short stacking energy: -536.641 Base-Backbone interact. energy: -1.022 local terms energy: -671.840425 where: bonds (distance) C4'-P energy: -123.936 bonds (distance) P-C4' energy: -144.450 flat angles C4'-P-C4' energy: -150.322 flat angles P-C4'-P energy: -116.161 tors. eta vs tors. theta energy: -136.971 Dist. restrs. and SS energy: 23.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -3267.810439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.810439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.154850 (E_RNA) where: Base-Base interactions energy: -2252.086 where: short stacking energy: -940.478 Base-Backbone interact. energy: -3.660 local terms energy: -1015.409176 where: bonds (distance) C4'-P energy: -168.708 bonds (distance) P-C4' energy: -208.173 flat angles C4'-P-C4' energy: -200.707 flat angles P-C4'-P energy: -138.971 tors. eta vs tors. theta energy: -298.850 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -3119.024737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.024737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.942233 (E_RNA) where: Base-Base interactions energy: -2154.680 where: short stacking energy: -885.694 Base-Backbone interact. energy: -3.412 local terms energy: -963.850158 where: bonds (distance) C4'-P energy: -155.732 bonds (distance) P-C4' energy: -172.208 flat angles C4'-P-C4' energy: -206.552 flat angles P-C4'-P energy: -143.271 tors. eta vs tors. theta energy: -286.087 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -3048.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.081233 (E_RNA) where: Base-Base interactions energy: -2088.920 where: short stacking energy: -813.391 Base-Backbone interact. energy: -0.827 local terms energy: -963.334385 where: bonds (distance) C4'-P energy: -176.213 bonds (distance) P-C4' energy: -179.257 flat angles C4'-P-C4' energy: -209.587 flat angles P-C4'-P energy: -123.008 tors. eta vs tors. theta energy: -275.271 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2957.471908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.471908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.795711 (E_RNA) where: Base-Base interactions energy: -2013.669 where: short stacking energy: -838.858 Base-Backbone interact. energy: -1.548 local terms energy: -945.578847 where: bonds (distance) C4'-P energy: -171.265 bonds (distance) P-C4' energy: -182.646 flat angles C4'-P-C4' energy: -194.882 flat angles P-C4'-P energy: -144.378 tors. eta vs tors. theta energy: -252.408 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2774.442396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.442396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.876885 (E_RNA) where: Base-Base interactions energy: -1885.473 where: short stacking energy: -771.834 Base-Backbone interact. energy: -2.412 local terms energy: -889.991751 where: bonds (distance) C4'-P energy: -156.250 bonds (distance) P-C4' energy: -158.131 flat angles C4'-P-C4' energy: -199.236 flat angles P-C4'-P energy: -122.094 tors. eta vs tors. theta energy: -254.281 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2559.070029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.070029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.806921 (E_RNA) where: Base-Base interactions energy: -1723.949 where: short stacking energy: -712.124 Base-Backbone interact. energy: -1.168 local terms energy: -839.690362 where: bonds (distance) C4'-P energy: -173.584 bonds (distance) P-C4' energy: -163.314 flat angles C4'-P-C4' energy: -184.697 flat angles P-C4'-P energy: -94.217 tors. eta vs tors. theta energy: -223.879 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2471.651675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.651675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.927802 (E_RNA) where: Base-Base interactions energy: -1661.423 where: short stacking energy: -662.028 Base-Backbone interact. energy: -3.302 local terms energy: -811.203315 where: bonds (distance) C4'-P energy: -140.220 bonds (distance) P-C4' energy: -165.947 flat angles C4'-P-C4' energy: -176.178 flat angles P-C4'-P energy: -121.842 tors. eta vs tors. theta energy: -207.016 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2203.502378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.502378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.171022 (E_RNA) where: Base-Base interactions energy: -1469.224 where: short stacking energy: -586.965 Base-Backbone interact. energy: -4.279 local terms energy: -746.667935 where: bonds (distance) C4'-P energy: -159.172 bonds (distance) P-C4' energy: -151.274 flat angles C4'-P-C4' energy: -171.088 flat angles P-C4'-P energy: -89.655 tors. eta vs tors. theta energy: -175.478 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2099.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.734252 (E_RNA) where: Base-Base interactions energy: -1450.489 where: short stacking energy: -582.358 Base-Backbone interact. energy: 6.286 local terms energy: -675.531309 where: bonds (distance) C4'-P energy: -124.554 bonds (distance) P-C4' energy: -149.473 flat angles C4'-P-C4' energy: -145.567 flat angles P-C4'-P energy: -96.055 tors. eta vs tors. theta energy: -159.882 Dist. restrs. and SS energy: 19.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2036.957867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.957867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.759112 (E_RNA) where: Base-Base interactions energy: -1410.759 where: short stacking energy: -575.089 Base-Backbone interact. energy: 11.178 local terms energy: -653.177797 where: bonds (distance) C4'-P energy: -128.305 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -88.389 tors. eta vs tors. theta energy: -163.334 Dist. restrs. and SS energy: 15.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -3236.616123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.616123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3242.181041 (E_RNA) where: Base-Base interactions energy: -2244.679 where: short stacking energy: -905.798 Base-Backbone interact. energy: 7.010 local terms energy: -1004.512033 where: bonds (distance) C4'-P energy: -184.960 bonds (distance) P-C4' energy: -187.899 flat angles C4'-P-C4' energy: -206.628 flat angles P-C4'-P energy: -133.886 tors. eta vs tors. theta energy: -291.140 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -3117.611541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.611541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.542836 (E_RNA) where: Base-Base interactions energy: -2153.000 where: short stacking energy: -891.763 Base-Backbone interact. energy: -5.682 local terms energy: -960.861164 where: bonds (distance) C4'-P energy: -176.212 bonds (distance) P-C4' energy: -175.964 flat angles C4'-P-C4' energy: -201.286 flat angles P-C4'-P energy: -141.374 tors. eta vs tors. theta energy: -266.025 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -3022.623479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.623479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.537390 (E_RNA) where: Base-Base interactions energy: -2129.603 where: short stacking energy: -860.206 Base-Backbone interact. energy: -2.415 local terms energy: -895.519834 where: bonds (distance) C4'-P energy: -148.107 bonds (distance) P-C4' energy: -181.584 flat angles C4'-P-C4' energy: -191.394 flat angles P-C4'-P energy: -124.250 tors. eta vs tors. theta energy: -250.184 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2906.173737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.173737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.669904 (E_RNA) where: Base-Base interactions energy: -1996.818 where: short stacking energy: -842.286 Base-Backbone interact. energy: 1.859 local terms energy: -914.710370 where: bonds (distance) C4'-P energy: -156.351 bonds (distance) P-C4' energy: -172.435 flat angles C4'-P-C4' energy: -200.517 flat angles P-C4'-P energy: -118.010 tors. eta vs tors. theta energy: -267.398 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2750.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.864427 (E_RNA) where: Base-Base interactions energy: -1870.469 where: short stacking energy: -755.162 Base-Backbone interact. energy: -2.313 local terms energy: -883.081891 where: bonds (distance) C4'-P energy: -172.202 bonds (distance) P-C4' energy: -174.996 flat angles C4'-P-C4' energy: -173.110 flat angles P-C4'-P energy: -134.783 tors. eta vs tors. theta energy: -227.990 Dist. restrs. and SS energy: 5.110 (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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2597.741937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.741937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.804180 (E_RNA) where: Base-Base interactions energy: -1761.737 where: short stacking energy: -752.806 Base-Backbone interact. energy: -2.457 local terms energy: -837.610475 where: bonds (distance) C4'-P energy: -159.060 bonds (distance) P-C4' energy: -144.330 flat angles C4'-P-C4' energy: -190.106 flat angles P-C4'-P energy: -105.102 tors. eta vs tors. theta energy: -239.013 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2478.553420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.553420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.342558 (E_RNA) where: Base-Base interactions energy: -1663.513 where: short stacking energy: -681.027 Base-Backbone interact. energy: -4.014 local terms energy: -815.814855 where: bonds (distance) C4'-P energy: -159.763 bonds (distance) P-C4' energy: -155.816 flat angles C4'-P-C4' energy: -168.110 flat angles P-C4'-P energy: -127.754 tors. eta vs tors. theta energy: -204.372 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2242.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.755002 (E_RNA) where: Base-Base interactions energy: -1505.085 where: short stacking energy: -608.410 Base-Backbone interact. energy: -1.522 local terms energy: -752.147681 where: bonds (distance) C4'-P energy: -169.011 bonds (distance) P-C4' energy: -148.710 flat angles C4'-P-C4' energy: -171.044 flat angles P-C4'-P energy: -104.359 tors. eta vs tors. theta energy: -159.024 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2101.095625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.095625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.428294 (E_RNA) where: Base-Base interactions energy: -1408.642 where: short stacking energy: -567.386 Base-Backbone interact. energy: 2.063 local terms energy: -720.849431 where: bonds (distance) C4'-P energy: -134.826 bonds (distance) P-C4' energy: -151.567 flat angles C4'-P-C4' energy: -152.866 flat angles P-C4'-P energy: -125.679 tors. eta vs tors. theta energy: -155.912 Dist. restrs. and SS energy: 26.333 (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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2053.953299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.953299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.167769 (E_RNA) where: Base-Base interactions energy: -1403.444 where: short stacking energy: -548.751 Base-Backbone interact. energy: 2.047 local terms energy: -680.770558 where: bonds (distance) C4'-P energy: -136.633 bonds (distance) P-C4' energy: -156.363 flat angles C4'-P-C4' energy: -133.665 flat angles P-C4'-P energy: -91.324 tors. eta vs tors. theta energy: -162.785 Dist. restrs. and SS energy: 28.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -3241.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.769426 (E_RNA) where: Base-Base interactions energy: -2250.174 where: short stacking energy: -885.948 Base-Backbone interact. energy: -3.975 local terms energy: -992.620638 where: bonds (distance) C4'-P energy: -186.387 bonds (distance) P-C4' energy: -172.671 flat angles C4'-P-C4' energy: -209.204 flat angles P-C4'-P energy: -139.276 tors. eta vs tors. theta energy: -285.083 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -3131.856302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.856302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.944388 (E_RNA) where: Base-Base interactions energy: -2164.987 where: short stacking energy: -895.992 Base-Backbone interact. energy: -0.497 local terms energy: -969.461147 where: bonds (distance) C4'-P energy: -180.637 bonds (distance) P-C4' energy: -170.161 flat angles C4'-P-C4' energy: -210.161 flat angles P-C4'-P energy: -128.016 tors. eta vs tors. theta energy: -280.485 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -3039.785361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.785361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.639262 (E_RNA) where: Base-Base interactions energy: -2111.273 where: short stacking energy: -839.600 Base-Backbone interact. energy: -2.279 local terms energy: -932.087544 where: bonds (distance) C4'-P energy: -172.736 bonds (distance) P-C4' energy: -169.720 flat angles C4'-P-C4' energy: -192.365 flat angles P-C4'-P energy: -133.219 tors. eta vs tors. theta energy: -264.049 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2859.883447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.883447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.257133 (E_RNA) where: Base-Base interactions energy: -1975.523 where: short stacking energy: -840.375 Base-Backbone interact. energy: -1.810 local terms energy: -886.924485 where: bonds (distance) C4'-P energy: -158.467 bonds (distance) P-C4' energy: -162.084 flat angles C4'-P-C4' energy: -183.473 flat angles P-C4'-P energy: -121.479 tors. eta vs tors. theta energy: -261.421 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2726.120654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.120654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.681245 (E_RNA) where: Base-Base interactions energy: -1841.592 where: short stacking energy: -761.586 Base-Backbone interact. energy: -1.593 local terms energy: -887.496856 where: bonds (distance) C4'-P energy: -182.249 bonds (distance) P-C4' energy: -154.689 flat angles C4'-P-C4' energy: -192.997 flat angles P-C4'-P energy: -133.059 tors. eta vs tors. theta energy: -224.504 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2616.351176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.351176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.276636 (E_RNA) where: Base-Base interactions energy: -1768.818 where: short stacking energy: -805.845 Base-Backbone interact. energy: -2.445 local terms energy: -851.014315 where: bonds (distance) C4'-P energy: -140.430 bonds (distance) P-C4' energy: -153.818 flat angles C4'-P-C4' energy: -184.697 flat angles P-C4'-P energy: -115.542 tors. eta vs tors. theta energy: -256.528 Dist. restrs. and SS energy: 5.925 (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: 304 Temperature: 1.200000 Total energy: -2498.924681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.924681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.461604 (E_RNA) where: Base-Base interactions energy: -1697.023 where: short stacking energy: -710.643 Base-Backbone interact. energy: 6.821 local terms energy: -812.259465 where: bonds (distance) C4'-P energy: -151.199 bonds (distance) P-C4' energy: -151.918 flat angles C4'-P-C4' energy: -186.420 flat angles P-C4'-P energy: -109.300 tors. eta vs tors. theta energy: -213.422 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2255.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.869617 (E_RNA) where: Base-Base interactions energy: -1552.364 where: short stacking energy: -605.275 Base-Backbone interact. energy: 1.417 local terms energy: -712.922349 where: bonds (distance) C4'-P energy: -142.961 bonds (distance) P-C4' energy: -130.452 flat angles C4'-P-C4' energy: -159.401 flat angles P-C4'-P energy: -100.062 tors. eta vs tors. theta energy: -180.047 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2136.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.000352 (E_RNA) where: Base-Base interactions energy: -1442.583 where: short stacking energy: -609.151 Base-Backbone interact. energy: 3.347 local terms energy: -718.764286 where: bonds (distance) C4'-P energy: -148.679 bonds (distance) P-C4' energy: -128.427 flat angles C4'-P-C4' energy: -165.739 flat angles P-C4'-P energy: -97.529 tors. eta vs tors. theta energy: -178.390 Dist. restrs. and SS energy: 21.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -2033.264460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.264460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.692852 (E_RNA) where: Base-Base interactions energy: -1394.092 where: short stacking energy: -582.011 Base-Backbone interact. energy: -3.245 local terms energy: -660.355991 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -136.256 flat angles C4'-P-C4' energy: -152.216 flat angles P-C4'-P energy: -92.167 tors. eta vs tors. theta energy: -156.358 Dist. restrs. and SS energy: 24.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -3268.638017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.638017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.225644 (E_RNA) where: Base-Base interactions energy: -2284.376 where: short stacking energy: -935.337 Base-Backbone interact. energy: 1.552 local terms energy: -992.401632 where: bonds (distance) C4'-P energy: -177.371 bonds (distance) P-C4' energy: -168.947 flat angles C4'-P-C4' energy: -209.121 flat angles P-C4'-P energy: -148.775 tors. eta vs tors. theta energy: -288.188 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -3091.306549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.306549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.860392 (E_RNA) where: Base-Base interactions energy: -2137.428 where: short stacking energy: -899.127 Base-Backbone interact. energy: -0.190 local terms energy: -956.242205 where: bonds (distance) C4'-P energy: -176.536 bonds (distance) P-C4' energy: -171.107 flat angles C4'-P-C4' energy: -199.727 flat angles P-C4'-P energy: -133.284 tors. eta vs tors. theta energy: -275.588 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -3073.508726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.332459 (E_RNA) where: Base-Base interactions energy: -2130.796 where: short stacking energy: -863.621 Base-Backbone interact. energy: 0.326 local terms energy: -947.862735 where: bonds (distance) C4'-P energy: -165.791 bonds (distance) P-C4' energy: -175.532 flat angles C4'-P-C4' energy: -206.424 flat angles P-C4'-P energy: -121.754 tors. eta vs tors. theta energy: -278.361 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: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2849.326153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.326153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.811777 (E_RNA) where: Base-Base interactions energy: -1957.853 where: short stacking energy: -808.085 Base-Backbone interact. energy: 2.915 local terms energy: -899.874203 where: bonds (distance) C4'-P energy: -166.574 bonds (distance) P-C4' energy: -174.211 flat angles C4'-P-C4' energy: -190.191 flat angles P-C4'-P energy: -121.632 tors. eta vs tors. theta energy: -247.267 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2744.380163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.380163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.517337 (E_RNA) where: Base-Base interactions energy: -1868.353 where: short stacking energy: -786.931 Base-Backbone interact. energy: 2.752 local terms energy: -881.916553 where: bonds (distance) C4'-P energy: -144.225 bonds (distance) P-C4' energy: -171.162 flat angles C4'-P-C4' energy: -185.352 flat angles P-C4'-P energy: -132.663 tors. eta vs tors. theta energy: -248.515 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2579.322367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.322367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.710389 (E_RNA) where: Base-Base interactions energy: -1741.030 where: short stacking energy: -716.924 Base-Backbone interact. energy: 1.832 local terms energy: -845.512330 where: bonds (distance) C4'-P energy: -158.647 bonds (distance) P-C4' energy: -148.851 flat angles C4'-P-C4' energy: -189.062 flat angles P-C4'-P energy: -129.571 tors. eta vs tors. theta energy: -219.382 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2480.805712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.805712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.276865 (E_RNA) where: Base-Base interactions energy: -1696.046 where: short stacking energy: -699.472 Base-Backbone interact. energy: 0.985 local terms energy: -792.215991 where: bonds (distance) C4'-P energy: -140.454 bonds (distance) P-C4' energy: -144.024 flat angles C4'-P-C4' energy: -189.817 flat angles P-C4'-P energy: -108.044 tors. eta vs tors. theta energy: -209.877 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2236.064813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.064813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.218673 (E_RNA) where: Base-Base interactions energy: -1496.846 where: short stacking energy: -622.064 Base-Backbone interact. energy: 0.183 local terms energy: -753.555724 where: bonds (distance) C4'-P energy: -160.050 bonds (distance) P-C4' energy: -138.825 flat angles C4'-P-C4' energy: -172.703 flat angles P-C4'-P energy: -92.817 tors. eta vs tors. theta energy: -189.161 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2137.460827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.118093 (E_RNA) where: Base-Base interactions energy: -1473.318 where: short stacking energy: -590.677 Base-Backbone interact. energy: -2.286 local terms energy: -690.514700 where: bonds (distance) C4'-P energy: -140.419 bonds (distance) P-C4' energy: -160.587 flat angles C4'-P-C4' energy: -146.983 flat angles P-C4'-P energy: -84.181 tors. eta vs tors. theta energy: -158.344 Dist. restrs. and SS energy: 28.657 (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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -2038.178848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.178848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.593975 (E_RNA) where: Base-Base interactions energy: -1400.055 where: short stacking energy: -556.221 Base-Backbone interact. energy: 5.757 local terms energy: -668.295425 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -143.993 flat angles C4'-P-C4' energy: -156.474 flat angles P-C4'-P energy: -94.050 tors. eta vs tors. theta energy: -141.402 Dist. restrs. and SS energy: 24.415 (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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -3238.066655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.066655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3243.488622 (E_RNA) where: Base-Base interactions energy: -2245.801 where: short stacking energy: -883.975 Base-Backbone interact. energy: -4.461 local terms energy: -993.226708 where: bonds (distance) C4'-P energy: -175.844 bonds (distance) P-C4' energy: -200.336 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -131.521 tors. eta vs tors. theta energy: -279.943 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -3076.308181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.308181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.929321 (E_RNA) where: Base-Base interactions energy: -2102.345 where: short stacking energy: -882.393 Base-Backbone interact. energy: -4.546 local terms energy: -973.037907 where: bonds (distance) C4'-P energy: -189.561 bonds (distance) P-C4' energy: -161.128 flat angles C4'-P-C4' energy: -207.566 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -286.028 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -3049.294406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.294406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.857410 (E_RNA) where: Base-Base interactions energy: -2121.044 where: short stacking energy: -869.971 Base-Backbone interact. energy: -3.915 local terms energy: -929.898293 where: bonds (distance) C4'-P energy: -156.065 bonds (distance) P-C4' energy: -170.228 flat angles C4'-P-C4' energy: -190.679 flat angles P-C4'-P energy: -132.451 tors. eta vs tors. theta energy: -280.475 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2874.182844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.182844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.104324 (E_RNA) where: Base-Base interactions energy: -1971.407 where: short stacking energy: -796.386 Base-Backbone interact. energy: -3.653 local terms energy: -905.044730 where: bonds (distance) C4'-P energy: -147.887 bonds (distance) P-C4' energy: -162.783 flat angles C4'-P-C4' energy: -194.008 flat angles P-C4'-P energy: -143.481 tors. eta vs tors. theta energy: -256.886 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2721.662771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.662771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.828721 (E_RNA) where: Base-Base interactions energy: -1885.668 where: short stacking energy: -785.301 Base-Backbone interact. energy: -4.493 local terms energy: -837.667395 where: bonds (distance) C4'-P energy: -153.918 bonds (distance) P-C4' energy: -159.366 flat angles C4'-P-C4' energy: -185.200 flat angles P-C4'-P energy: -103.052 tors. eta vs tors. theta energy: -236.130 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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2546.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.250538 (E_RNA) where: Base-Base interactions energy: -1742.334 where: short stacking energy: -686.885 Base-Backbone interact. energy: -3.234 local terms energy: -807.682522 where: bonds (distance) C4'-P energy: -144.287 bonds (distance) P-C4' energy: -148.245 flat angles C4'-P-C4' energy: -183.245 flat angles P-C4'-P energy: -111.899 tors. eta vs tors. theta energy: -220.007 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2482.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.026186 (E_RNA) where: Base-Base interactions energy: -1666.626 where: short stacking energy: -676.525 Base-Backbone interact. energy: -2.610 local terms energy: -817.790717 where: bonds (distance) C4'-P energy: -156.169 bonds (distance) P-C4' energy: -149.985 flat angles C4'-P-C4' energy: -179.153 flat angles P-C4'-P energy: -108.503 tors. eta vs tors. theta energy: -223.981 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2204.111004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.111004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.507985 (E_RNA) where: Base-Base interactions energy: -1514.340 where: short stacking energy: -609.384 Base-Backbone interact. energy: -1.604 local terms energy: -709.563873 where: bonds (distance) C4'-P energy: -119.372 bonds (distance) P-C4' energy: -160.683 flat angles C4'-P-C4' energy: -163.134 flat angles P-C4'-P energy: -90.977 tors. eta vs tors. theta energy: -175.397 Dist. restrs. and SS energy: 21.397 (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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2074.964253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.964253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.608041 (E_RNA) where: Base-Base interactions energy: -1412.358 where: short stacking energy: -567.259 Base-Backbone interact. energy: 6.901 local terms energy: -686.151552 where: bonds (distance) C4'-P energy: -140.415 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -144.969 flat angles P-C4'-P energy: -105.369 tors. eta vs tors. theta energy: -164.145 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1961.205012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.205012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.539281 (E_RNA) where: Base-Base interactions energy: -1322.696 where: short stacking energy: -537.912 Base-Backbone interact. energy: -1.454 local terms energy: -659.389214 where: bonds (distance) C4'-P energy: -137.789 bonds (distance) P-C4' energy: -152.865 flat angles C4'-P-C4' energy: -168.619 flat angles P-C4'-P energy: -86.905 tors. eta vs tors. theta energy: -113.211 Dist. restrs. and SS energy: 22.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -3265.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.967348 (E_RNA) where: Base-Base interactions energy: -2259.303 where: short stacking energy: -929.067 Base-Backbone interact. energy: 0.497 local terms energy: -1012.161063 where: bonds (distance) C4'-P energy: -179.793 bonds (distance) P-C4' energy: -178.836 flat angles C4'-P-C4' energy: -218.053 flat angles P-C4'-P energy: -144.165 tors. eta vs tors. theta energy: -291.315 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -3162.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.441837 (E_RNA) where: Base-Base interactions energy: -2177.083 where: short stacking energy: -878.780 Base-Backbone interact. energy: -2.055 local terms energy: -991.303756 where: bonds (distance) C4'-P energy: -188.979 bonds (distance) P-C4' energy: -186.706 flat angles C4'-P-C4' energy: -202.696 flat angles P-C4'-P energy: -133.268 tors. eta vs tors. theta energy: -279.655 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -3007.390156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.390156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.652939 (E_RNA) where: Base-Base interactions energy: -2076.591 where: short stacking energy: -855.079 Base-Backbone interact. energy: -4.450 local terms energy: -929.611706 where: bonds (distance) C4'-P energy: -170.052 bonds (distance) P-C4' energy: -162.015 flat angles C4'-P-C4' energy: -201.138 flat angles P-C4'-P energy: -125.839 tors. eta vs tors. theta energy: -270.568 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2853.509401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.509401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.671332 (E_RNA) where: Base-Base interactions energy: -1960.193 where: short stacking energy: -798.398 Base-Backbone interact. energy: 0.604 local terms energy: -897.081967 where: bonds (distance) C4'-P energy: -162.714 bonds (distance) P-C4' energy: -172.930 flat angles C4'-P-C4' energy: -186.248 flat angles P-C4'-P energy: -117.003 tors. eta vs tors. theta energy: -258.187 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2745.001311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.001311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.682604 (E_RNA) where: Base-Base interactions energy: -1881.696 where: short stacking energy: -799.243 Base-Backbone interact. energy: 0.147 local terms energy: -867.133843 where: bonds (distance) C4'-P energy: -160.042 bonds (distance) P-C4' energy: -185.167 flat angles C4'-P-C4' energy: -178.996 flat angles P-C4'-P energy: -115.678 tors. eta vs tors. theta energy: -227.251 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2606.552737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.552737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.187479 (E_RNA) where: Base-Base interactions energy: -1764.676 where: short stacking energy: -737.787 Base-Backbone interact. energy: -1.624 local terms energy: -845.887822 where: bonds (distance) C4'-P energy: -153.863 bonds (distance) P-C4' energy: -177.720 flat angles C4'-P-C4' energy: -171.610 flat angles P-C4'-P energy: -109.873 tors. eta vs tors. theta energy: -232.822 Dist. restrs. and SS energy: 5.635 (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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2511.480439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.480439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.306859 (E_RNA) where: Base-Base interactions energy: -1704.031 where: short stacking energy: -699.311 Base-Backbone interact. energy: -2.716 local terms energy: -808.560183 where: bonds (distance) C4'-P energy: -149.712 bonds (distance) P-C4' energy: -151.164 flat angles C4'-P-C4' energy: -178.581 flat angles P-C4'-P energy: -113.936 tors. eta vs tors. theta energy: -215.167 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2248.507983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.507983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.672504 (E_RNA) where: Base-Base interactions energy: -1522.041 where: short stacking energy: -608.599 Base-Backbone interact. energy: 1.920 local terms energy: -746.551771 where: bonds (distance) C4'-P energy: -144.176 bonds (distance) P-C4' energy: -160.494 flat angles C4'-P-C4' energy: -190.773 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -174.292 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2119.715245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.715245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.083056 (E_RNA) where: Base-Base interactions energy: -1415.433 where: short stacking energy: -556.970 Base-Backbone interact. energy: -0.958 local terms energy: -723.691860 where: bonds (distance) C4'-P energy: -137.551 bonds (distance) P-C4' energy: -164.129 flat angles C4'-P-C4' energy: -161.915 flat angles P-C4'-P energy: -96.166 tors. eta vs tors. theta energy: -163.931 Dist. restrs. and SS energy: 20.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2021.155464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.155464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.127136 (E_RNA) where: Base-Base interactions energy: -1363.537 where: short stacking energy: -532.821 Base-Backbone interact. energy: -0.362 local terms energy: -670.227981 where: bonds (distance) C4'-P energy: -136.135 bonds (distance) P-C4' energy: -126.539 flat angles C4'-P-C4' energy: -164.295 flat angles P-C4'-P energy: -99.162 tors. eta vs tors. theta energy: -144.097 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -3290.366515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.366515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.581767 (E_RNA) where: Base-Base interactions energy: -2273.009 where: short stacking energy: -913.136 Base-Backbone interact. energy: -3.650 local terms energy: -1018.922934 where: bonds (distance) C4'-P energy: -171.371 bonds (distance) P-C4' energy: -189.159 flat angles C4'-P-C4' energy: -214.461 flat angles P-C4'-P energy: -150.956 tors. eta vs tors. theta energy: -292.975 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -3117.069388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.069388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.837496 (E_RNA) where: Base-Base interactions energy: -2139.798 where: short stacking energy: -879.009 Base-Backbone interact. energy: 1.908 local terms energy: -983.946825 where: bonds (distance) C4'-P energy: -178.941 bonds (distance) P-C4' energy: -185.998 flat angles C4'-P-C4' energy: -210.640 flat angles P-C4'-P energy: -135.057 tors. eta vs tors. theta energy: -273.312 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -3007.225307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.225307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.096541 (E_RNA) where: Base-Base interactions energy: -2076.271 where: short stacking energy: -858.136 Base-Backbone interact. energy: -4.051 local terms energy: -929.774860 where: bonds (distance) C4'-P energy: -158.639 bonds (distance) P-C4' energy: -172.166 flat angles C4'-P-C4' energy: -193.305 flat angles P-C4'-P energy: -140.669 tors. eta vs tors. theta energy: -264.997 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2857.414571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.817013 (E_RNA) where: Base-Base interactions energy: -1928.542 where: short stacking energy: -816.125 Base-Backbone interact. energy: -4.859 local terms energy: -928.415951 where: bonds (distance) C4'-P energy: -179.192 bonds (distance) P-C4' energy: -177.274 flat angles C4'-P-C4' energy: -194.136 flat angles P-C4'-P energy: -121.410 tors. eta vs tors. theta energy: -256.404 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2724.102064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.102064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.946341 (E_RNA) where: Base-Base interactions energy: -1871.176 where: short stacking energy: -793.891 Base-Backbone interact. energy: -0.861 local terms energy: -860.909481 where: bonds (distance) C4'-P energy: -155.616 bonds (distance) P-C4' energy: -159.091 flat angles C4'-P-C4' energy: -190.309 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -260.084 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2596.523763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.523763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.810774 (E_RNA) where: Base-Base interactions energy: -1746.460 where: short stacking energy: -744.284 Base-Backbone interact. energy: -1.591 local terms energy: -852.759627 where: bonds (distance) C4'-P energy: -158.540 bonds (distance) P-C4' energy: -138.821 flat angles C4'-P-C4' energy: -177.427 flat angles P-C4'-P energy: -136.996 tors. eta vs tors. theta energy: -240.975 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2549.624533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.624533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.808117 (E_RNA) where: Base-Base interactions energy: -1714.101 where: short stacking energy: -734.114 Base-Backbone interact. energy: 0.304 local terms energy: -840.010750 where: bonds (distance) C4'-P energy: -155.565 bonds (distance) P-C4' energy: -130.216 flat angles C4'-P-C4' energy: -196.537 flat angles P-C4'-P energy: -122.883 tors. eta vs tors. theta energy: -234.809 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2318.680675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.680675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.366422 (E_RNA) where: Base-Base interactions energy: -1557.169 where: short stacking energy: -601.840 Base-Backbone interact. energy: -1.456 local terms energy: -768.740556 where: bonds (distance) C4'-P energy: -141.603 bonds (distance) P-C4' energy: -151.144 flat angles C4'-P-C4' energy: -177.627 flat angles P-C4'-P energy: -114.645 tors. eta vs tors. theta energy: -183.722 Dist. restrs. and SS energy: 8.686 (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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2169.696758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.696758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.930362 (E_RNA) where: Base-Base interactions energy: -1449.658 where: short stacking energy: -591.409 Base-Backbone interact. energy: 8.084 local terms energy: -744.356504 where: bonds (distance) C4'-P energy: -145.160 bonds (distance) P-C4' energy: -160.807 flat angles C4'-P-C4' energy: -163.957 flat angles P-C4'-P energy: -98.339 tors. eta vs tors. theta energy: -176.093 Dist. restrs. and SS energy: 16.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2034.409160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.409160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.663204 (E_RNA) where: Base-Base interactions energy: -1402.199 where: short stacking energy: -569.054 Base-Backbone interact. energy: -1.733 local terms energy: -664.731630 where: bonds (distance) C4'-P energy: -132.754 bonds (distance) P-C4' energy: -148.128 flat angles C4'-P-C4' energy: -145.625 flat angles P-C4'-P energy: -85.931 tors. eta vs tors. theta energy: -152.293 Dist. restrs. and SS energy: 34.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -3281.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.382239 (E_RNA) where: Base-Base interactions energy: -2321.135 where: short stacking energy: -955.259 Base-Backbone interact. energy: -4.505 local terms energy: -959.741990 where: bonds (distance) C4'-P energy: -158.490 bonds (distance) P-C4' energy: -161.289 flat angles C4'-P-C4' energy: -210.349 flat angles P-C4'-P energy: -145.051 tors. eta vs tors. theta energy: -284.564 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -3124.982667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.982667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.495616 (E_RNA) where: Base-Base interactions energy: -2143.184 where: short stacking energy: -859.321 Base-Backbone interact. energy: -0.428 local terms energy: -987.883898 where: bonds (distance) C4'-P energy: -167.279 bonds (distance) P-C4' energy: -191.712 flat angles C4'-P-C4' energy: -211.085 flat angles P-C4'-P energy: -141.467 tors. eta vs tors. theta energy: -276.341 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2964.203308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.203308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.134176 (E_RNA) where: Base-Base interactions energy: -2026.332 where: short stacking energy: -847.646 Base-Backbone interact. energy: -1.597 local terms energy: -939.205195 where: bonds (distance) C4'-P energy: -168.888 bonds (distance) P-C4' energy: -179.003 flat angles C4'-P-C4' energy: -188.037 flat angles P-C4'-P energy: -137.422 tors. eta vs tors. theta energy: -265.855 Dist. restrs. and SS energy: 2.931 (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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2827.963768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.963768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.245272 (E_RNA) where: Base-Base interactions energy: -1950.177 where: short stacking energy: -801.444 Base-Backbone interact. energy: -0.965 local terms energy: -881.102753 where: bonds (distance) C4'-P energy: -173.799 bonds (distance) P-C4' energy: -133.696 flat angles C4'-P-C4' energy: -204.098 flat angles P-C4'-P energy: -119.461 tors. eta vs tors. theta energy: -250.048 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2762.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.213754 (E_RNA) where: Base-Base interactions energy: -1910.563 where: short stacking energy: -832.614 Base-Backbone interact. energy: -1.864 local terms energy: -856.786971 where: bonds (distance) C4'-P energy: -150.889 bonds (distance) P-C4' energy: -150.712 flat angles C4'-P-C4' energy: -192.386 flat angles P-C4'-P energy: -111.626 tors. eta vs tors. theta energy: -251.174 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2630.376994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.376994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.035972 (E_RNA) where: Base-Base interactions energy: -1764.480 where: short stacking energy: -730.899 Base-Backbone interact. energy: -0.253 local terms energy: -870.303546 where: bonds (distance) C4'-P energy: -153.709 bonds (distance) P-C4' energy: -163.461 flat angles C4'-P-C4' energy: -179.403 flat angles P-C4'-P energy: -126.614 tors. eta vs tors. theta energy: -247.117 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2511.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.341905 (E_RNA) where: Base-Base interactions energy: -1722.107 where: short stacking energy: -725.537 Base-Backbone interact. energy: -3.533 local terms energy: -790.701982 where: bonds (distance) C4'-P energy: -157.515 bonds (distance) P-C4' energy: -139.324 flat angles C4'-P-C4' energy: -170.042 flat angles P-C4'-P energy: -98.075 tors. eta vs tors. theta energy: -225.746 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2278.008779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.008779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.933736 (E_RNA) where: Base-Base interactions energy: -1569.294 where: short stacking energy: -633.011 Base-Backbone interact. energy: -1.568 local terms energy: -719.072308 where: bonds (distance) C4'-P energy: -137.738 bonds (distance) P-C4' energy: -142.612 flat angles C4'-P-C4' energy: -156.898 flat angles P-C4'-P energy: -105.340 tors. eta vs tors. theta energy: -176.484 Dist. restrs. and SS energy: 11.925 (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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2109.026325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.026325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.219251 (E_RNA) where: Base-Base interactions energy: -1462.319 where: short stacking energy: -578.085 Base-Backbone interact. energy: -4.253 local terms energy: -661.646400 where: bonds (distance) C4'-P energy: -123.935 bonds (distance) P-C4' energy: -142.444 flat angles C4'-P-C4' energy: -136.295 flat angles P-C4'-P energy: -100.378 tors. eta vs tors. theta energy: -158.594 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -2002.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.054629 (E_RNA) where: Base-Base interactions energy: -1360.952 where: short stacking energy: -549.801 Base-Backbone interact. energy: -3.295 local terms energy: -661.807770 where: bonds (distance) C4'-P energy: -142.406 bonds (distance) P-C4' energy: -140.908 flat angles C4'-P-C4' energy: -138.790 flat angles P-C4'-P energy: -87.185 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: 24.046 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -3267.318074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.318074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.336967 (E_RNA) where: Base-Base interactions energy: -2292.604 where: short stacking energy: -903.316 Base-Backbone interact. energy: 1.143 local terms energy: -979.875938 where: bonds (distance) C4'-P energy: -183.563 bonds (distance) P-C4' energy: -176.335 flat angles C4'-P-C4' energy: -204.194 flat angles P-C4'-P energy: -138.505 tors. eta vs tors. theta energy: -277.278 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -3116.320926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.320926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.227533 (E_RNA) where: Base-Base interactions energy: -2135.494 where: short stacking energy: -854.564 Base-Backbone interact. energy: -2.410 local terms energy: -984.323545 where: bonds (distance) C4'-P energy: -180.991 bonds (distance) P-C4' energy: -181.248 flat angles C4'-P-C4' energy: -217.961 flat angles P-C4'-P energy: -130.232 tors. eta vs tors. theta energy: -273.892 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2974.997077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.997077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.265670 (E_RNA) where: Base-Base interactions energy: -2063.139 where: short stacking energy: -856.563 Base-Backbone interact. energy: -1.990 local terms energy: -913.137429 where: bonds (distance) C4'-P energy: -165.135 bonds (distance) P-C4' energy: -172.949 flat angles C4'-P-C4' energy: -186.243 flat angles P-C4'-P energy: -132.249 tors. eta vs tors. theta energy: -256.562 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2854.496700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.496700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.769005 (E_RNA) where: Base-Base interactions energy: -1941.708 where: short stacking energy: -791.919 Base-Backbone interact. energy: -0.945 local terms energy: -916.115692 where: bonds (distance) C4'-P energy: -163.970 bonds (distance) P-C4' energy: -175.922 flat angles C4'-P-C4' energy: -186.069 flat angles P-C4'-P energy: -135.802 tors. eta vs tors. theta energy: -254.353 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2642.837049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.837049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.020398 (E_RNA) where: Base-Base interactions energy: -1791.017 where: short stacking energy: -761.114 Base-Backbone interact. energy: -0.675 local terms energy: -856.328083 where: bonds (distance) C4'-P energy: -171.983 bonds (distance) P-C4' energy: -149.979 flat angles C4'-P-C4' energy: -172.343 flat angles P-C4'-P energy: -121.974 tors. eta vs tors. theta energy: -240.049 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2590.290185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.290185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.255543 (E_RNA) where: Base-Base interactions energy: -1793.089 where: short stacking energy: -702.998 Base-Backbone interact. energy: -3.628 local terms energy: -802.538382 where: bonds (distance) C4'-P energy: -122.071 bonds (distance) P-C4' energy: -162.815 flat angles C4'-P-C4' energy: -183.411 flat angles P-C4'-P energy: -115.286 tors. eta vs tors. theta energy: -218.955 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2463.395023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.395023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.382939 (E_RNA) where: Base-Base interactions energy: -1698.225 where: short stacking energy: -718.591 Base-Backbone interact. energy: -3.552 local terms energy: -766.605942 where: bonds (distance) C4'-P energy: -123.533 bonds (distance) P-C4' energy: -149.204 flat angles C4'-P-C4' energy: -168.288 flat angles P-C4'-P energy: -109.551 tors. eta vs tors. theta energy: -216.030 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2269.036200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.036200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.197689 (E_RNA) where: Base-Base interactions energy: -1509.651 where: short stacking energy: -619.520 Base-Backbone interact. energy: -0.816 local terms energy: -777.730318 where: bonds (distance) C4'-P energy: -168.405 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -133.085 flat angles P-C4'-P energy: -125.163 tors. eta vs tors. theta energy: -196.850 Dist. restrs. and SS energy: 19.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2091.550502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.550502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.127371 (E_RNA) where: Base-Base interactions energy: -1416.523 where: short stacking energy: -560.805 Base-Backbone interact. energy: 2.497 local terms energy: -700.101297 where: bonds (distance) C4'-P energy: -142.733 bonds (distance) P-C4' energy: -161.023 flat angles C4'-P-C4' energy: -159.448 flat angles P-C4'-P energy: -86.552 tors. eta vs tors. theta energy: -150.344 Dist. restrs. and SS energy: 22.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1955.856069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.856069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.448475 (E_RNA) where: Base-Base interactions energy: -1337.832 where: short stacking energy: -541.859 Base-Backbone interact. energy: 3.433 local terms energy: -641.050128 where: bonds (distance) C4'-P energy: -135.475 bonds (distance) P-C4' energy: -141.049 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -69.763 tors. eta vs tors. theta energy: -152.442 Dist. restrs. and SS energy: 19.592 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -3287.215509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.215509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.635973 (E_RNA) where: Base-Base interactions energy: -2299.522 where: short stacking energy: -941.367 Base-Backbone interact. energy: 5.404 local terms energy: -997.518024 where: bonds (distance) C4'-P energy: -179.013 bonds (distance) P-C4' energy: -186.379 flat angles C4'-P-C4' energy: -209.811 flat angles P-C4'-P energy: -133.211 tors. eta vs tors. theta energy: -289.104 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -3120.214173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.214173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.661366 (E_RNA) where: Base-Base interactions energy: -2130.528 where: short stacking energy: -880.676 Base-Backbone interact. energy: 2.725 local terms energy: -998.858345 where: bonds (distance) C4'-P energy: -177.149 bonds (distance) P-C4' energy: -180.469 flat angles C4'-P-C4' energy: -203.770 flat angles P-C4'-P energy: -151.460 tors. eta vs tors. theta energy: -286.010 Dist. restrs. and SS energy: 6.447 (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: 311 Temperature: 1.000000 Total energy: -3019.632933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.632933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.485364 (E_RNA) where: Base-Base interactions energy: -2067.549 where: short stacking energy: -868.654 Base-Backbone interact. energy: 0.638 local terms energy: -955.573756 where: bonds (distance) C4'-P energy: -164.534 bonds (distance) P-C4' energy: -179.303 flat angles C4'-P-C4' energy: -198.891 flat angles P-C4'-P energy: -138.048 tors. eta vs tors. theta energy: -274.797 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2889.561077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.561077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.871210 (E_RNA) where: Base-Base interactions energy: -1982.260 where: short stacking energy: -806.805 Base-Backbone interact. energy: -2.267 local terms energy: -908.344471 where: bonds (distance) C4'-P energy: -155.135 bonds (distance) P-C4' energy: -176.532 flat angles C4'-P-C4' energy: -192.642 flat angles P-C4'-P energy: -136.845 tors. eta vs tors. theta energy: -247.191 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2676.819284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.819284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.858421 (E_RNA) where: Base-Base interactions energy: -1786.241 where: short stacking energy: -743.597 Base-Backbone interact. energy: -0.905 local terms energy: -892.713317 where: bonds (distance) C4'-P energy: -171.486 bonds (distance) P-C4' energy: -176.153 flat angles C4'-P-C4' energy: -156.785 flat angles P-C4'-P energy: -142.528 tors. eta vs tors. theta energy: -245.761 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2597.029807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.029807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.206463 (E_RNA) where: Base-Base interactions energy: -1778.964 where: short stacking energy: -731.371 Base-Backbone interact. energy: -0.337 local terms energy: -829.905358 where: bonds (distance) C4'-P energy: -133.015 bonds (distance) P-C4' energy: -175.075 flat angles C4'-P-C4' energy: -180.054 flat angles P-C4'-P energy: -115.015 tors. eta vs tors. theta energy: -226.747 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2443.153979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.153979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.033482 (E_RNA) where: Base-Base interactions energy: -1677.074 where: short stacking energy: -678.334 Base-Backbone interact. energy: 0.470 local terms energy: -771.429907 where: bonds (distance) C4'-P energy: -135.427 bonds (distance) P-C4' energy: -160.084 flat angles C4'-P-C4' energy: -168.445 flat angles P-C4'-P energy: -105.211 tors. eta vs tors. theta energy: -202.263 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2248.862298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.862298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.857538 (E_RNA) where: Base-Base interactions energy: -1521.489 where: short stacking energy: -618.651 Base-Backbone interact. energy: 2.204 local terms energy: -744.572914 where: bonds (distance) C4'-P energy: -156.941 bonds (distance) P-C4' energy: -146.452 flat angles C4'-P-C4' energy: -162.245 flat angles P-C4'-P energy: -91.426 tors. eta vs tors. theta energy: -187.510 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2106.295635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.295635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.128969 (E_RNA) where: Base-Base interactions energy: -1417.538 where: short stacking energy: -548.955 Base-Backbone interact. energy: -0.110 local terms energy: -710.481004 where: bonds (distance) C4'-P energy: -127.285 bonds (distance) P-C4' energy: -164.142 flat angles C4'-P-C4' energy: -153.590 flat angles P-C4'-P energy: -119.925 tors. eta vs tors. theta energy: -145.539 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1957.674397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.674397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.977424 (E_RNA) where: Base-Base interactions energy: -1366.475 where: short stacking energy: -559.126 Base-Backbone interact. energy: 0.519 local terms energy: -620.021349 where: bonds (distance) C4'-P energy: -117.174 bonds (distance) P-C4' energy: -132.933 flat angles C4'-P-C4' energy: -141.701 flat angles P-C4'-P energy: -83.346 tors. eta vs tors. theta energy: -144.867 Dist. restrs. and SS energy: 28.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -3266.630144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.985729 (E_RNA) where: Base-Base interactions energy: -2272.281 where: short stacking energy: -947.493 Base-Backbone interact. energy: 0.275 local terms energy: -997.980533 where: bonds (distance) C4'-P energy: -185.720 bonds (distance) P-C4' energy: -180.331 flat angles C4'-P-C4' energy: -201.247 flat angles P-C4'-P energy: -139.716 tors. eta vs tors. theta energy: -290.967 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -3107.690507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.690507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.051452 (E_RNA) where: Base-Base interactions energy: -2173.770 where: short stacking energy: -883.475 Base-Backbone interact. energy: -4.676 local terms energy: -934.606083 where: bonds (distance) C4'-P energy: -165.009 bonds (distance) P-C4' energy: -168.823 flat angles C4'-P-C4' energy: -209.575 flat angles P-C4'-P energy: -130.388 tors. eta vs tors. theta energy: -260.810 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2973.541908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.541908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.726503 (E_RNA) where: Base-Base interactions energy: -2043.703 where: short stacking energy: -860.413 Base-Backbone interact. energy: -3.320 local terms energy: -929.703837 where: bonds (distance) C4'-P energy: -170.382 bonds (distance) P-C4' energy: -173.032 flat angles C4'-P-C4' energy: -199.803 flat angles P-C4'-P energy: -130.365 tors. eta vs tors. theta energy: -256.121 Dist. restrs. and SS energy: 3.185 (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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2884.196685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.196685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.248944 (E_RNA) where: Base-Base interactions energy: -1986.747 where: short stacking energy: -813.304 Base-Backbone interact. energy: 0.977 local terms energy: -903.479114 where: bonds (distance) C4'-P energy: -165.255 bonds (distance) P-C4' energy: -157.596 flat angles C4'-P-C4' energy: -188.153 flat angles P-C4'-P energy: -138.187 tors. eta vs tors. theta energy: -254.287 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2687.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.808382 (E_RNA) where: Base-Base interactions energy: -1826.484 where: short stacking energy: -768.186 Base-Backbone interact. energy: -3.128 local terms energy: -862.195832 where: bonds (distance) C4'-P energy: -163.205 bonds (distance) P-C4' energy: -159.383 flat angles C4'-P-C4' energy: -182.393 flat angles P-C4'-P energy: -116.805 tors. eta vs tors. theta energy: -240.410 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2611.315161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.315161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.691488 (E_RNA) where: Base-Base interactions energy: -1802.448 where: short stacking energy: -738.536 Base-Backbone interact. energy: -4.985 local terms energy: -811.257761 where: bonds (distance) C4'-P energy: -149.666 bonds (distance) P-C4' energy: -165.778 flat angles C4'-P-C4' energy: -173.912 flat angles P-C4'-P energy: -109.824 tors. eta vs tors. theta energy: -212.077 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2422.046634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.046634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.680085 (E_RNA) where: Base-Base interactions energy: -1665.136 where: short stacking energy: -693.855 Base-Backbone interact. energy: -2.673 local terms energy: -758.871052 where: bonds (distance) C4'-P energy: -135.192 bonds (distance) P-C4' energy: -133.634 flat angles C4'-P-C4' energy: -171.494 flat angles P-C4'-P energy: -112.386 tors. eta vs tors. theta energy: -206.165 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2248.993915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.438185 (E_RNA) where: Base-Base interactions energy: -1531.488 where: short stacking energy: -598.447 Base-Backbone interact. energy: 0.051 local terms energy: -731.001012 where: bonds (distance) C4'-P energy: -151.275 bonds (distance) P-C4' energy: -143.282 flat angles C4'-P-C4' energy: -170.288 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -166.900 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2139.421957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.421957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.781861 (E_RNA) where: Base-Base interactions energy: -1465.659 where: short stacking energy: -622.587 Base-Backbone interact. energy: -0.696 local terms energy: -692.427294 where: bonds (distance) C4'-P energy: -135.531 bonds (distance) P-C4' energy: -130.336 flat angles C4'-P-C4' energy: -168.706 flat angles P-C4'-P energy: -100.095 tors. eta vs tors. theta energy: -157.759 Dist. restrs. and SS energy: 19.360 (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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -2038.145920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.145920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.952267 (E_RNA) where: Base-Base interactions energy: -1390.029 where: short stacking energy: -546.142 Base-Backbone interact. energy: 0.706 local terms energy: -664.628970 where: bonds (distance) C4'-P energy: -137.806 bonds (distance) P-C4' energy: -133.277 flat angles C4'-P-C4' energy: -152.025 flat angles P-C4'-P energy: -91.458 tors. eta vs tors. theta energy: -150.062 Dist. restrs. and SS energy: 15.806 (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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -3317.934687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.934687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.000097 (E_RNA) where: Base-Base interactions energy: -2306.338 where: short stacking energy: -921.448 Base-Backbone interact. energy: 3.823 local terms energy: -1020.485800 where: bonds (distance) C4'-P energy: -183.647 bonds (distance) P-C4' energy: -180.425 flat angles C4'-P-C4' energy: -213.522 flat angles P-C4'-P energy: -143.116 tors. eta vs tors. theta energy: -299.774 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -3114.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.750259 (E_RNA) where: Base-Base interactions energy: -2143.808 where: short stacking energy: -895.167 Base-Backbone interact. energy: -5.921 local terms energy: -970.021112 where: bonds (distance) C4'-P energy: -163.546 bonds (distance) P-C4' energy: -182.009 flat angles C4'-P-C4' energy: -210.638 flat angles P-C4'-P energy: -136.445 tors. eta vs tors. theta energy: -277.383 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: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2977.764509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.764509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.719631 (E_RNA) where: Base-Base interactions energy: -2013.456 where: short stacking energy: -834.023 Base-Backbone interact. energy: -0.412 local terms energy: -966.851904 where: bonds (distance) C4'-P energy: -176.271 bonds (distance) P-C4' energy: -169.390 flat angles C4'-P-C4' energy: -205.266 flat angles P-C4'-P energy: -154.516 tors. eta vs tors. theta energy: -261.409 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2880.207608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.207608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.117801 (E_RNA) where: Base-Base interactions energy: -2002.777 where: short stacking energy: -831.578 Base-Backbone interact. energy: -0.868 local terms energy: -884.472284 where: bonds (distance) C4'-P energy: -158.269 bonds (distance) P-C4' energy: -154.099 flat angles C4'-P-C4' energy: -193.678 flat angles P-C4'-P energy: -125.949 tors. eta vs tors. theta energy: -252.477 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2746.253967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.676330 (E_RNA) where: Base-Base interactions energy: -1865.298 where: short stacking energy: -791.353 Base-Backbone interact. energy: 5.930 local terms energy: -890.308129 where: bonds (distance) C4'-P energy: -153.662 bonds (distance) P-C4' energy: -180.592 flat angles C4'-P-C4' energy: -170.866 flat angles P-C4'-P energy: -132.002 tors. eta vs tors. theta energy: -253.186 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2604.204107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.204107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.179649 (E_RNA) where: Base-Base interactions energy: -1791.259 where: short stacking energy: -727.831 Base-Backbone interact. energy: 1.434 local terms energy: -823.354572 where: bonds (distance) C4'-P energy: -161.600 bonds (distance) P-C4' energy: -155.107 flat angles C4'-P-C4' energy: -174.511 flat angles P-C4'-P energy: -106.661 tors. eta vs tors. theta energy: -225.476 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2495.165783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.165783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.926694 (E_RNA) where: Base-Base interactions energy: -1655.375 where: short stacking energy: -685.636 Base-Backbone interact. energy: -3.260 local terms energy: -841.291582 where: bonds (distance) C4'-P energy: -162.449 bonds (distance) P-C4' energy: -134.894 flat angles C4'-P-C4' energy: -183.167 flat angles P-C4'-P energy: -126.910 tors. eta vs tors. theta energy: -233.872 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2206.734369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.734369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.357912 (E_RNA) where: Base-Base interactions energy: -1506.963 where: short stacking energy: -598.957 Base-Backbone interact. energy: 0.625 local terms energy: -720.019802 where: bonds (distance) C4'-P energy: -145.688 bonds (distance) P-C4' energy: -152.994 flat angles C4'-P-C4' energy: -155.669 flat angles P-C4'-P energy: -109.342 tors. eta vs tors. theta energy: -156.327 Dist. restrs. and SS energy: 19.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2135.686884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.686884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.234227 (E_RNA) where: Base-Base interactions energy: -1478.101 where: short stacking energy: -585.203 Base-Backbone interact. energy: 5.682 local terms energy: -677.815121 where: bonds (distance) C4'-P energy: -133.889 bonds (distance) P-C4' energy: -143.897 flat angles C4'-P-C4' energy: -137.649 flat angles P-C4'-P energy: -100.576 tors. eta vs tors. theta energy: -161.805 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1875.043476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.043476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.889950 (E_RNA) where: Base-Base interactions energy: -1275.637 where: short stacking energy: -495.091 Base-Backbone interact. energy: -5.302 local terms energy: -631.951551 where: bonds (distance) C4'-P energy: -136.254 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -151.111 flat angles P-C4'-P energy: -89.398 tors. eta vs tors. theta energy: -113.961 Dist. restrs. and SS energy: 37.846 (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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -3291.479024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.479024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.286024 (E_RNA) where: Base-Base interactions energy: -2305.094 where: short stacking energy: -928.458 Base-Backbone interact. energy: 2.726 local terms energy: -993.918092 where: bonds (distance) C4'-P energy: -180.178 bonds (distance) P-C4' energy: -178.450 flat angles C4'-P-C4' energy: -197.898 flat angles P-C4'-P energy: -141.429 tors. eta vs tors. theta energy: -295.963 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -3128.606421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.606421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.356613 (E_RNA) where: Base-Base interactions energy: -2181.540 where: short stacking energy: -872.920 Base-Backbone interact. energy: -6.075 local terms energy: -944.742438 where: bonds (distance) C4'-P energy: -151.932 bonds (distance) P-C4' energy: -188.142 flat angles C4'-P-C4' energy: -189.108 flat angles P-C4'-P energy: -147.034 tors. eta vs tors. theta energy: -268.527 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: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -3019.043529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.043529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.251438 (E_RNA) where: Base-Base interactions energy: -2053.487 where: short stacking energy: -852.808 Base-Backbone interact. energy: -4.674 local terms energy: -964.090531 where: bonds (distance) C4'-P energy: -179.085 bonds (distance) P-C4' energy: -174.590 flat angles C4'-P-C4' energy: -203.146 flat angles P-C4'-P energy: -134.444 tors. eta vs tors. theta energy: -272.826 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2962.507337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.507337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.822335 (E_RNA) where: Base-Base interactions energy: -2073.338 where: short stacking energy: -861.850 Base-Backbone interact. energy: 3.836 local terms energy: -899.321021 where: bonds (distance) C4'-P energy: -175.224 bonds (distance) P-C4' energy: -157.260 flat angles C4'-P-C4' energy: -183.678 flat angles P-C4'-P energy: -114.411 tors. eta vs tors. theta energy: -268.748 Dist. restrs. and SS energy: 6.315 (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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2683.521148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.521148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.044228 (E_RNA) where: Base-Base interactions energy: -1824.137 where: short stacking energy: -753.590 Base-Backbone interact. energy: -1.665 local terms energy: -862.241950 where: bonds (distance) C4'-P energy: -162.085 bonds (distance) P-C4' energy: -148.743 flat angles C4'-P-C4' energy: -184.114 flat angles P-C4'-P energy: -131.653 tors. eta vs tors. theta energy: -235.646 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2631.834646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.834646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.327316 (E_RNA) where: Base-Base interactions energy: -1811.348 where: short stacking energy: -747.567 Base-Backbone interact. energy: -0.423 local terms energy: -829.556249 where: bonds (distance) C4'-P energy: -141.817 bonds (distance) P-C4' energy: -164.144 flat angles C4'-P-C4' energy: -174.227 flat angles P-C4'-P energy: -122.999 tors. eta vs tors. theta energy: -226.369 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2509.809227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.809227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.538332 (E_RNA) where: Base-Base interactions energy: -1672.490 where: short stacking energy: -681.698 Base-Backbone interact. energy: -1.504 local terms energy: -839.544777 where: bonds (distance) C4'-P energy: -154.652 bonds (distance) P-C4' energy: -153.344 flat angles C4'-P-C4' energy: -188.286 flat angles P-C4'-P energy: -129.172 tors. eta vs tors. theta energy: -214.091 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2253.709448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.709448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.423391 (E_RNA) where: Base-Base interactions energy: -1518.272 where: short stacking energy: -640.775 Base-Backbone interact. energy: -0.692 local terms energy: -752.459478 where: bonds (distance) C4'-P energy: -154.001 bonds (distance) P-C4' energy: -145.131 flat angles C4'-P-C4' energy: -168.376 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -198.529 Dist. restrs. and SS energy: 17.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2102.194351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.194351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.947685 (E_RNA) where: Base-Base interactions energy: -1462.855 where: short stacking energy: -581.552 Base-Backbone interact. energy: 0.683 local terms energy: -655.775600 where: bonds (distance) C4'-P energy: -124.317 bonds (distance) P-C4' energy: -135.416 flat angles C4'-P-C4' energy: -139.155 flat angles P-C4'-P energy: -91.375 tors. eta vs tors. theta energy: -165.513 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1895.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.956729 (E_RNA) where: Base-Base interactions energy: -1357.271 where: short stacking energy: -545.993 Base-Backbone interact. energy: -3.118 local terms energy: -555.567493 where: bonds (distance) C4'-P energy: -133.914 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -84.480 tors. eta vs tors. theta energy: -108.476 Dist. restrs. and SS energy: 20.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -3295.663928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3295.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.507518 (E_RNA) where: Base-Base interactions energy: -2296.640 where: short stacking energy: -932.499 Base-Backbone interact. energy: -1.106 local terms energy: -1001.761735 where: bonds (distance) C4'-P energy: -180.114 bonds (distance) P-C4' energy: -195.709 flat angles C4'-P-C4' energy: -191.042 flat angles P-C4'-P energy: -138.198 tors. eta vs tors. theta energy: -296.699 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: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -3139.393040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.393040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.232485 (E_RNA) where: Base-Base interactions energy: -2158.752 where: short stacking energy: -899.417 Base-Backbone interact. energy: -0.864 local terms energy: -984.616541 where: bonds (distance) C4'-P energy: -169.732 bonds (distance) P-C4' energy: -185.057 flat angles C4'-P-C4' energy: -215.384 flat angles P-C4'-P energy: -133.144 tors. eta vs tors. theta energy: -281.300 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -3051.052962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.052962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.808095 (E_RNA) where: Base-Base interactions energy: -2091.698 where: short stacking energy: -898.455 Base-Backbone interact. energy: -0.063 local terms energy: -965.047113 where: bonds (distance) C4'-P energy: -177.890 bonds (distance) P-C4' energy: -170.662 flat angles C4'-P-C4' energy: -210.417 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -281.777 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2924.481881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.481881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.041963 (E_RNA) where: Base-Base interactions energy: -2047.187 where: short stacking energy: -846.764 Base-Backbone interact. energy: -3.058 local terms energy: -881.797231 where: bonds (distance) C4'-P energy: -149.963 bonds (distance) P-C4' energy: -154.028 flat angles C4'-P-C4' energy: -196.216 flat angles P-C4'-P energy: -119.540 tors. eta vs tors. theta energy: -262.051 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: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2717.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.172063 (E_RNA) where: Base-Base interactions energy: -1846.640 where: short stacking energy: -759.338 Base-Backbone interact. energy: -3.110 local terms energy: -869.422938 where: bonds (distance) C4'-P energy: -151.233 bonds (distance) P-C4' energy: -162.020 flat angles C4'-P-C4' energy: -190.920 flat angles P-C4'-P energy: -124.688 tors. eta vs tors. theta energy: -240.563 Dist. restrs. and SS energy: 2.153 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2636.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.493414 (E_RNA) where: Base-Base interactions energy: -1803.402 where: short stacking energy: -750.508 Base-Backbone interact. energy: -4.204 local terms energy: -842.887513 where: bonds (distance) C4'-P energy: -146.468 bonds (distance) P-C4' energy: -165.633 flat angles C4'-P-C4' energy: -189.992 flat angles P-C4'-P energy: -102.034 tors. eta vs tors. theta energy: -238.760 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2395.578762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.578762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.014218 (E_RNA) where: Base-Base interactions energy: -1628.314 where: short stacking energy: -655.656 Base-Backbone interact. energy: 6.419 local terms energy: -781.119333 where: bonds (distance) C4'-P energy: -143.187 bonds (distance) P-C4' energy: -147.186 flat angles C4'-P-C4' energy: -166.501 flat angles P-C4'-P energy: -117.569 tors. eta vs tors. theta energy: -206.676 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2313.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.766989 (E_RNA) where: Base-Base interactions energy: -1574.454 where: short stacking energy: -654.001 Base-Backbone interact. energy: 2.691 local terms energy: -765.003261 where: bonds (distance) C4'-P energy: -149.872 bonds (distance) P-C4' energy: -157.061 flat angles C4'-P-C4' energy: -168.719 flat angles P-C4'-P energy: -88.553 tors. eta vs tors. theta energy: -200.799 Dist. restrs. and SS energy: 22.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2110.467058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.467058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.685431 (E_RNA) where: Base-Base interactions energy: -1386.731 where: short stacking energy: -569.697 Base-Backbone interact. energy: 1.554 local terms energy: -743.507582 where: bonds (distance) C4'-P energy: -150.207 bonds (distance) P-C4' energy: -148.614 flat angles C4'-P-C4' energy: -154.392 flat angles P-C4'-P energy: -118.014 tors. eta vs tors. theta energy: -172.281 Dist. restrs. and SS energy: 18.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1945.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.228934 (E_RNA) where: Base-Base interactions energy: -1338.123 where: short stacking energy: -546.310 Base-Backbone interact. energy: -0.081 local terms energy: -628.024455 where: bonds (distance) C4'-P energy: -128.035 bonds (distance) P-C4' energy: -128.910 flat angles C4'-P-C4' energy: -140.336 flat angles P-C4'-P energy: -82.786 tors. eta vs tors. theta energy: -147.957 Dist. restrs. and SS energy: 20.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3275.743832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.743832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.399320 (E_RNA) where: Base-Base interactions energy: -2271.751 where: short stacking energy: -923.629 Base-Backbone interact. energy: -4.030 local terms energy: -1007.618597 where: bonds (distance) C4'-P energy: -178.063 bonds (distance) P-C4' energy: -176.786 flat angles C4'-P-C4' energy: -214.806 flat angles P-C4'-P energy: -138.095 tors. eta vs tors. theta energy: -299.868 Dist. restrs. and SS energy: 7.655 (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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -3113.382252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.382252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.656821 (E_RNA) where: Base-Base interactions energy: -2163.359 where: short stacking energy: -874.942 Base-Backbone interact. energy: 7.254 local terms energy: -961.552430 where: bonds (distance) C4'-P energy: -171.688 bonds (distance) P-C4' energy: -170.214 flat angles C4'-P-C4' energy: -211.861 flat angles P-C4'-P energy: -124.968 tors. eta vs tors. theta energy: -282.821 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -3002.743146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.743146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.516776 (E_RNA) where: Base-Base interactions energy: -2078.760 where: short stacking energy: -825.409 Base-Backbone interact. energy: -4.808 local terms energy: -921.948594 where: bonds (distance) C4'-P energy: -169.807 bonds (distance) P-C4' energy: -164.226 flat angles C4'-P-C4' energy: -200.429 flat angles P-C4'-P energy: -124.593 tors. eta vs tors. theta energy: -262.894 Dist. restrs. and SS energy: 2.774 (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: 316 Temperature: 1.050000 Total energy: -2918.084272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.778789 (E_RNA) where: Base-Base interactions energy: -1992.051 where: short stacking energy: -823.051 Base-Backbone interact. energy: -5.223 local terms energy: -929.504619 where: bonds (distance) C4'-P energy: -169.795 bonds (distance) P-C4' energy: -168.347 flat angles C4'-P-C4' energy: -195.765 flat angles P-C4'-P energy: -129.850 tors. eta vs tors. theta energy: -265.747 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2668.293256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.293256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.173924 (E_RNA) where: Base-Base interactions energy: -1818.515 where: short stacking energy: -756.479 Base-Backbone interact. energy: 1.622 local terms energy: -856.281202 where: bonds (distance) C4'-P energy: -143.282 bonds (distance) P-C4' energy: -153.815 flat angles C4'-P-C4' energy: -184.503 flat angles P-C4'-P energy: -131.287 tors. eta vs tors. theta energy: -243.394 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2628.639135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.639135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.232213 (E_RNA) where: Base-Base interactions energy: -1799.654 where: short stacking energy: -706.190 Base-Backbone interact. energy: 0.059 local terms energy: -842.637053 where: bonds (distance) C4'-P energy: -155.250 bonds (distance) P-C4' energy: -166.250 flat angles C4'-P-C4' energy: -171.907 flat angles P-C4'-P energy: -115.448 tors. eta vs tors. theta energy: -233.783 Dist. restrs. and SS energy: 13.593 (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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2454.129767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.129767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.697776 (E_RNA) where: Base-Base interactions energy: -1627.259 where: short stacking energy: -649.642 Base-Backbone interact. energy: -2.653 local terms energy: -832.785433 where: bonds (distance) C4'-P energy: -180.453 bonds (distance) P-C4' energy: -141.634 flat angles C4'-P-C4' energy: -167.522 flat angles P-C4'-P energy: -122.699 tors. eta vs tors. theta energy: -220.477 Dist. restrs. and SS energy: 8.568 (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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2280.304527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.304527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.748337 (E_RNA) where: Base-Base interactions energy: -1520.633 where: short stacking energy: -612.700 Base-Backbone interact. energy: -5.679 local terms energy: -770.436506 where: bonds (distance) C4'-P energy: -150.138 bonds (distance) P-C4' energy: -170.347 flat angles C4'-P-C4' energy: -167.229 flat angles P-C4'-P energy: -89.784 tors. eta vs tors. theta energy: -192.940 Dist. restrs. and SS energy: 16.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2066.973265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.973265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.858988 (E_RNA) where: Base-Base interactions energy: -1450.630 where: short stacking energy: -559.065 Base-Backbone interact. energy: 4.337 local terms energy: -635.566732 where: bonds (distance) C4'-P energy: -119.599 bonds (distance) P-C4' energy: -153.395 flat angles C4'-P-C4' energy: -133.636 flat angles P-C4'-P energy: -80.574 tors. eta vs tors. theta energy: -148.363 Dist. restrs. and SS energy: 14.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1900.827579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.827579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.178090 (E_RNA) where: Base-Base interactions energy: -1281.740 where: short stacking energy: -510.326 Base-Backbone interact. energy: -3.045 local terms energy: -643.393079 where: bonds (distance) C4'-P energy: -141.144 bonds (distance) P-C4' energy: -137.757 flat angles C4'-P-C4' energy: -152.108 flat angles P-C4'-P energy: -68.749 tors. eta vs tors. theta energy: -143.636 Dist. restrs. and SS energy: 27.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -3310.814291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.814291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3313.021113 (E_RNA) where: Base-Base interactions energy: -2305.407 where: short stacking energy: -916.764 Base-Backbone interact. energy: 1.247 local terms energy: -1008.861001 where: bonds (distance) C4'-P energy: -194.356 bonds (distance) P-C4' energy: -183.531 flat angles C4'-P-C4' energy: -200.958 flat angles P-C4'-P energy: -137.161 tors. eta vs tors. theta energy: -292.855 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -3121.686744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.686744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.152216 (E_RNA) where: Base-Base interactions energy: -2124.548 where: short stacking energy: -866.400 Base-Backbone interact. energy: -3.799 local terms energy: -997.805575 where: bonds (distance) C4'-P energy: -186.545 bonds (distance) P-C4' energy: -184.858 flat angles C4'-P-C4' energy: -210.808 flat angles P-C4'-P energy: -134.469 tors. eta vs tors. theta energy: -281.126 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -3026.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.894624 (E_RNA) where: Base-Base interactions energy: -2097.996 where: short stacking energy: -874.500 Base-Backbone interact. energy: -1.436 local terms energy: -931.463365 where: bonds (distance) C4'-P energy: -148.743 bonds (distance) P-C4' energy: -177.147 flat angles C4'-P-C4' energy: -200.196 flat angles P-C4'-P energy: -132.829 tors. eta vs tors. theta energy: -272.549 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2886.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.749291 (E_RNA) where: Base-Base interactions energy: -1994.612 where: short stacking energy: -827.099 Base-Backbone interact. energy: -0.056 local terms energy: -896.081941 where: bonds (distance) C4'-P energy: -152.808 bonds (distance) P-C4' energy: -180.326 flat angles C4'-P-C4' energy: -194.972 flat angles P-C4'-P energy: -120.401 tors. eta vs tors. theta energy: -247.575 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2697.622112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.622112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.907792 (E_RNA) where: Base-Base interactions energy: -1827.354 where: short stacking energy: -767.373 Base-Backbone interact. energy: -2.493 local terms energy: -872.061301 where: bonds (distance) C4'-P energy: -158.973 bonds (distance) P-C4' energy: -155.030 flat angles C4'-P-C4' energy: -198.102 flat angles P-C4'-P energy: -124.331 tors. eta vs tors. theta energy: -235.625 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2612.976930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.976930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.312336 (E_RNA) where: Base-Base interactions energy: -1763.830 where: short stacking energy: -724.103 Base-Backbone interact. energy: 5.447 local terms energy: -865.929613 where: bonds (distance) C4'-P energy: -165.947 bonds (distance) P-C4' energy: -155.523 flat angles C4'-P-C4' energy: -180.347 flat angles P-C4'-P energy: -122.082 tors. eta vs tors. theta energy: -242.030 Dist. restrs. and SS energy: 11.335 (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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2547.171212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.171212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.224287 (E_RNA) where: Base-Base interactions energy: -1728.462 where: short stacking energy: -709.153 Base-Backbone interact. energy: 2.335 local terms energy: -828.097438 where: bonds (distance) C4'-P energy: -138.199 bonds (distance) P-C4' energy: -167.636 flat angles C4'-P-C4' energy: -175.720 flat angles P-C4'-P energy: -117.451 tors. eta vs tors. theta energy: -229.091 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2293.552982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.832016 (E_RNA) where: Base-Base interactions energy: -1530.769 where: short stacking energy: -603.014 Base-Backbone interact. energy: -5.255 local terms energy: -767.807926 where: bonds (distance) C4'-P energy: -162.040 bonds (distance) P-C4' energy: -158.661 flat angles C4'-P-C4' energy: -156.543 flat angles P-C4'-P energy: -105.189 tors. eta vs tors. theta energy: -185.374 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2107.846660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.846660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.831867 (E_RNA) where: Base-Base interactions energy: -1429.636 where: short stacking energy: -576.290 Base-Backbone interact. energy: 5.841 local terms energy: -696.037398 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -162.307 flat angles C4'-P-C4' energy: -145.377 flat angles P-C4'-P energy: -90.427 tors. eta vs tors. theta energy: -152.738 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1972.152836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.152836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.360723 (E_RNA) where: Base-Base interactions energy: -1340.155 where: short stacking energy: -507.192 Base-Backbone interact. energy: 2.375 local terms energy: -651.580223 where: bonds (distance) C4'-P energy: -151.192 bonds (distance) P-C4' energy: -124.928 flat angles C4'-P-C4' energy: -157.919 flat angles P-C4'-P energy: -86.002 tors. eta vs tors. theta energy: -131.539 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3300.286808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.286808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3304.797767 (E_RNA) where: Base-Base interactions energy: -2290.233 where: short stacking energy: -937.868 Base-Backbone interact. energy: 0.979 local terms energy: -1015.543995 where: bonds (distance) C4'-P energy: -194.881 bonds (distance) P-C4' energy: -185.182 flat angles C4'-P-C4' energy: -200.876 flat angles P-C4'-P energy: -134.652 tors. eta vs tors. theta energy: -299.953 Dist. restrs. and SS energy: 4.511 (S_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: 318 Temperature: 0.950000 Total energy: -3128.332605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.332605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.587711 (E_RNA) where: Base-Base interactions energy: -2153.327 where: short stacking energy: -887.889 Base-Backbone interact. energy: -1.887 local terms energy: -977.373576 where: bonds (distance) C4'-P energy: -168.408 bonds (distance) P-C4' energy: -163.355 flat angles C4'-P-C4' energy: -210.613 flat angles P-C4'-P energy: -151.695 tors. eta vs tors. theta energy: -283.302 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -3094.758516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.758516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.769554 (E_RNA) where: Base-Base interactions energy: -2158.183 where: short stacking energy: -890.404 Base-Backbone interact. energy: 1.014 local terms energy: -941.600228 where: bonds (distance) C4'-P energy: -158.893 bonds (distance) P-C4' energy: -162.712 flat angles C4'-P-C4' energy: -209.446 flat angles P-C4'-P energy: -133.280 tors. eta vs tors. theta energy: -277.269 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2911.861050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.861050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.871291 (E_RNA) where: Base-Base interactions energy: -1978.346 where: short stacking energy: -833.694 Base-Backbone interact. energy: -4.019 local terms energy: -933.506810 where: bonds (distance) C4'-P energy: -162.696 bonds (distance) P-C4' energy: -172.558 flat angles C4'-P-C4' energy: -193.905 flat angles P-C4'-P energy: -126.638 tors. eta vs tors. theta energy: -277.709 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2720.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.373814 (E_RNA) where: Base-Base interactions energy: -1873.645 where: short stacking energy: -771.348 Base-Backbone interact. energy: -1.063 local terms energy: -853.665921 where: bonds (distance) C4'-P energy: -167.230 bonds (distance) P-C4' energy: -165.871 flat angles C4'-P-C4' energy: -165.702 flat angles P-C4'-P energy: -118.591 tors. eta vs tors. theta energy: -236.271 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2569.532937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.532937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.213789 (E_RNA) where: Base-Base interactions energy: -1728.832 where: short stacking energy: -720.138 Base-Backbone interact. energy: -2.900 local terms energy: -847.482017 where: bonds (distance) C4'-P energy: -161.393 bonds (distance) P-C4' energy: -147.546 flat angles C4'-P-C4' energy: -199.074 flat angles P-C4'-P energy: -122.404 tors. eta vs tors. theta energy: -217.065 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2555.320169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.320169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.796062 (E_RNA) where: Base-Base interactions energy: -1737.402 where: short stacking energy: -706.155 Base-Backbone interact. energy: -3.734 local terms energy: -816.660770 where: bonds (distance) C4'-P energy: -160.032 bonds (distance) P-C4' energy: -133.246 flat angles C4'-P-C4' energy: -178.323 flat angles P-C4'-P energy: -123.774 tors. eta vs tors. theta energy: -221.286 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2286.787257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.919533 (E_RNA) where: Base-Base interactions energy: -1535.266 where: short stacking energy: -645.881 Base-Backbone interact. energy: -5.360 local terms energy: -766.293999 where: bonds (distance) C4'-P energy: -137.799 bonds (distance) P-C4' energy: -151.954 flat angles C4'-P-C4' energy: -164.628 flat angles P-C4'-P energy: -107.237 tors. eta vs tors. theta energy: -204.676 Dist. restrs. and SS energy: 20.132 (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: 318 Temperature: 1.300000 Total energy: -2073.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.401942 (E_RNA) where: Base-Base interactions energy: -1426.706 where: short stacking energy: -570.010 Base-Backbone interact. energy: 7.876 local terms energy: -684.572111 where: bonds (distance) C4'-P energy: -120.647 bonds (distance) P-C4' energy: -161.783 flat angles C4'-P-C4' energy: -158.536 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -155.017 Dist. restrs. and SS energy: 29.667 (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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1926.502796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.502796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.627075 (E_RNA) where: Base-Base interactions energy: -1275.285 where: short stacking energy: -477.491 Base-Backbone interact. energy: 0.250 local terms energy: -672.591500 where: bonds (distance) C4'-P energy: -126.774 bonds (distance) P-C4' energy: -146.996 flat angles C4'-P-C4' energy: -161.135 flat angles P-C4'-P energy: -98.796 tors. eta vs tors. theta energy: -138.891 Dist. restrs. and SS energy: 21.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -3258.798464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.798464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3261.932158 (E_RNA) where: Base-Base interactions energy: -2266.741 where: short stacking energy: -906.566 Base-Backbone interact. energy: -2.726 local terms energy: -992.465745 where: bonds (distance) C4'-P energy: -186.284 bonds (distance) P-C4' energy: -170.841 flat angles C4'-P-C4' energy: -207.815 flat angles P-C4'-P energy: -140.613 tors. eta vs tors. theta energy: -286.912 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -3132.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.589239 (E_RNA) where: Base-Base interactions energy: -2137.365 where: short stacking energy: -892.697 Base-Backbone interact. energy: 1.421 local terms energy: -999.645378 where: bonds (distance) C4'-P energy: -185.370 bonds (distance) P-C4' energy: -194.091 flat angles C4'-P-C4' energy: -202.565 flat angles P-C4'-P energy: -142.665 tors. eta vs tors. theta energy: -274.954 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -3048.863092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.863092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.705369 (E_RNA) where: Base-Base interactions energy: -2078.210 where: short stacking energy: -846.689 Base-Backbone interact. energy: -1.719 local terms energy: -974.776021 where: bonds (distance) C4'-P energy: -172.620 bonds (distance) P-C4' energy: -177.928 flat angles C4'-P-C4' energy: -207.192 flat angles P-C4'-P energy: -131.240 tors. eta vs tors. theta energy: -285.796 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2865.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.529665 (E_RNA) where: Base-Base interactions energy: -1960.173 where: short stacking energy: -815.920 Base-Backbone interact. energy: -0.918 local terms energy: -909.438657 where: bonds (distance) C4'-P energy: -150.708 bonds (distance) P-C4' energy: -157.355 flat angles C4'-P-C4' energy: -196.540 flat angles P-C4'-P energy: -145.160 tors. eta vs tors. theta energy: -259.676 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2732.556994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.556994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.168526 (E_RNA) where: Base-Base interactions energy: -1864.245 where: short stacking energy: -755.978 Base-Backbone interact. energy: -1.503 local terms energy: -874.420321 where: bonds (distance) C4'-P energy: -153.071 bonds (distance) P-C4' energy: -177.779 flat angles C4'-P-C4' energy: -185.944 flat angles P-C4'-P energy: -108.060 tors. eta vs tors. theta energy: -249.567 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2564.055448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.055448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.017639 (E_RNA) where: Base-Base interactions energy: -1776.548 where: short stacking energy: -746.050 Base-Backbone interact. energy: -3.636 local terms energy: -789.833574 where: bonds (distance) C4'-P energy: -128.215 bonds (distance) P-C4' energy: -150.215 flat angles C4'-P-C4' energy: -186.724 flat angles P-C4'-P energy: -104.546 tors. eta vs tors. theta energy: -220.132 Dist. restrs. and SS energy: 5.962 (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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2418.063041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.063041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.643026 (E_RNA) where: Base-Base interactions energy: -1666.823 where: short stacking energy: -679.785 Base-Backbone interact. energy: -1.046 local terms energy: -757.774222 where: bonds (distance) C4'-P energy: -142.910 bonds (distance) P-C4' energy: -130.128 flat angles C4'-P-C4' energy: -172.499 flat angles P-C4'-P energy: -112.272 tors. eta vs tors. theta energy: -199.965 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2255.683750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.683750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.401938 (E_RNA) where: Base-Base interactions energy: -1503.342 where: short stacking energy: -623.941 Base-Backbone interact. energy: 2.294 local terms energy: -764.354537 where: bonds (distance) C4'-P energy: -159.225 bonds (distance) P-C4' energy: -146.166 flat angles C4'-P-C4' energy: -183.230 flat angles P-C4'-P energy: -103.225 tors. eta vs tors. theta energy: -172.508 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2070.590284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.590284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.795369 (E_RNA) where: Base-Base interactions energy: -1410.067 where: short stacking energy: -562.850 Base-Backbone interact. energy: 3.331 local terms energy: -695.059652 where: bonds (distance) C4'-P energy: -132.746 bonds (distance) P-C4' energy: -149.437 flat angles C4'-P-C4' energy: -151.596 flat angles P-C4'-P energy: -95.366 tors. eta vs tors. theta energy: -165.915 Dist. restrs. and SS energy: 31.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -2031.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.170993 (E_RNA) where: Base-Base interactions energy: -1382.807 where: short stacking energy: -537.684 Base-Backbone interact. energy: -1.961 local terms energy: -660.402876 where: bonds (distance) C4'-P energy: -118.898 bonds (distance) P-C4' energy: -163.205 flat angles C4'-P-C4' energy: -131.246 flat angles P-C4'-P energy: -93.829 tors. eta vs tors. theta energy: -153.224 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -3291.412217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.619707 (E_RNA) where: Base-Base interactions energy: -2284.425 where: short stacking energy: -930.215 Base-Backbone interact. energy: -3.076 local terms energy: -1010.118633 where: bonds (distance) C4'-P energy: -175.702 bonds (distance) P-C4' energy: -177.494 flat angles C4'-P-C4' energy: -221.659 flat angles P-C4'-P energy: -141.149 tors. eta vs tors. theta energy: -294.115 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -3125.740484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.740484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.810037 (E_RNA) where: Base-Base interactions energy: -2170.516 where: short stacking energy: -890.229 Base-Backbone interact. energy: -4.335 local terms energy: -953.958303 where: bonds (distance) C4'-P energy: -159.940 bonds (distance) P-C4' energy: -182.260 flat angles C4'-P-C4' energy: -203.348 flat angles P-C4'-P energy: -121.585 tors. eta vs tors. theta energy: -286.825 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: 320 Temperature: 1.000000 Total energy: -3037.877513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.877513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.574277 (E_RNA) where: Base-Base interactions energy: -2116.862 where: short stacking energy: -831.355 Base-Backbone interact. energy: -5.753 local terms energy: -918.959862 where: bonds (distance) C4'-P energy: -169.037 bonds (distance) P-C4' energy: -164.527 flat angles C4'-P-C4' energy: -182.841 flat angles P-C4'-P energy: -125.363 tors. eta vs tors. theta energy: -277.192 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2882.314271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.314271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.124258 (E_RNA) where: Base-Base interactions energy: -1946.704 where: short stacking energy: -804.575 Base-Backbone interact. energy: -1.216 local terms energy: -939.204197 where: bonds (distance) C4'-P energy: -168.966 bonds (distance) P-C4' energy: -174.756 flat angles C4'-P-C4' energy: -202.119 flat angles P-C4'-P energy: -126.086 tors. eta vs tors. theta energy: -267.277 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2753.695756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.695756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.593067 (E_RNA) where: Base-Base interactions energy: -1877.035 where: short stacking energy: -780.978 Base-Backbone interact. energy: 3.609 local terms energy: -888.166256 where: bonds (distance) C4'-P energy: -162.214 bonds (distance) P-C4' energy: -152.903 flat angles C4'-P-C4' energy: -184.657 flat angles P-C4'-P energy: -124.375 tors. eta vs tors. theta energy: -264.018 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2629.282372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.282372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.372621 (E_RNA) where: Base-Base interactions energy: -1806.421 where: short stacking energy: -746.391 Base-Backbone interact. energy: -2.191 local terms energy: -824.761195 where: bonds (distance) C4'-P energy: -165.913 bonds (distance) P-C4' energy: -136.706 flat angles C4'-P-C4' energy: -181.759 flat angles P-C4'-P energy: -109.999 tors. eta vs tors. theta energy: -230.384 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2433.824411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.824411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.029069 (E_RNA) where: Base-Base interactions energy: -1693.690 where: short stacking energy: -694.545 Base-Backbone interact. energy: -0.426 local terms energy: -746.913709 where: bonds (distance) C4'-P energy: -127.874 bonds (distance) P-C4' energy: -135.954 flat angles C4'-P-C4' energy: -172.350 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -207.430 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2249.152346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.152346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.863693 (E_RNA) where: Base-Base interactions energy: -1515.705 where: short stacking energy: -613.566 Base-Backbone interact. energy: 4.439 local terms energy: -749.597345 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -145.507 flat angles C4'-P-C4' energy: -162.517 flat angles P-C4'-P energy: -106.413 tors. eta vs tors. theta energy: -194.514 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2090.440491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.440491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.012744 (E_RNA) where: Base-Base interactions energy: -1442.637 where: short stacking energy: -580.021 Base-Backbone interact. energy: 0.428 local terms energy: -657.803313 where: bonds (distance) C4'-P energy: -147.767 bonds (distance) P-C4' energy: -126.141 flat angles C4'-P-C4' energy: -132.656 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -157.918 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -2019.638626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.846238 (E_RNA) where: Base-Base interactions energy: -1419.248 where: short stacking energy: -563.104 Base-Backbone interact. energy: -4.753 local terms energy: -614.845766 where: bonds (distance) C4'-P energy: -123.242 bonds (distance) P-C4' energy: -122.066 flat angles C4'-P-C4' energy: -157.237 flat angles P-C4'-P energy: -70.933 tors. eta vs tors. theta energy: -141.368 Dist. restrs. and SS energy: 19.208 (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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -3281.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.554378 (E_RNA) where: Base-Base interactions energy: -2289.855 where: short stacking energy: -935.528 Base-Backbone interact. energy: -0.169 local terms energy: -996.530581 where: bonds (distance) C4'-P energy: -180.800 bonds (distance) P-C4' energy: -189.972 flat angles C4'-P-C4' energy: -211.150 flat angles P-C4'-P energy: -126.602 tors. eta vs tors. theta energy: -288.007 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -3096.470344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.470344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.118897 (E_RNA) where: Base-Base interactions energy: -2134.675 where: short stacking energy: -884.557 Base-Backbone interact. energy: 3.331 local terms energy: -968.774886 where: bonds (distance) C4'-P energy: -176.754 bonds (distance) P-C4' energy: -170.367 flat angles C4'-P-C4' energy: -207.234 flat angles P-C4'-P energy: -141.854 tors. eta vs tors. theta energy: -272.566 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2994.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.699343 (E_RNA) where: Base-Base interactions energy: -2058.841 where: short stacking energy: -837.841 Base-Backbone interact. energy: -4.518 local terms energy: -935.340440 where: bonds (distance) C4'-P energy: -175.354 bonds (distance) P-C4' energy: -165.474 flat angles C4'-P-C4' energy: -191.952 flat angles P-C4'-P energy: -130.955 tors. eta vs tors. theta energy: -271.605 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2859.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.198639 (E_RNA) where: Base-Base interactions energy: -1958.098 where: short stacking energy: -822.189 Base-Backbone interact. energy: -3.347 local terms energy: -903.754010 where: bonds (distance) C4'-P energy: -160.750 bonds (distance) P-C4' energy: -173.904 flat angles C4'-P-C4' energy: -189.824 flat angles P-C4'-P energy: -128.673 tors. eta vs tors. theta energy: -250.603 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2749.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.869595 (E_RNA) where: Base-Base interactions energy: -1867.868 where: short stacking energy: -781.132 Base-Backbone interact. energy: 0.171 local terms energy: -889.172108 where: bonds (distance) C4'-P energy: -169.071 bonds (distance) P-C4' energy: -155.117 flat angles C4'-P-C4' energy: -183.076 flat angles P-C4'-P energy: -138.939 tors. eta vs tors. theta energy: -242.970 Dist. restrs. and SS energy: 7.020 (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: 321 Temperature: 1.150000 Total energy: -2507.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.851429 (E_RNA) where: Base-Base interactions energy: -1698.205 where: short stacking energy: -738.818 Base-Backbone interact. energy: -4.780 local terms energy: -809.866651 where: bonds (distance) C4'-P energy: -143.771 bonds (distance) P-C4' energy: -148.264 flat angles C4'-P-C4' energy: -178.859 flat angles P-C4'-P energy: -105.232 tors. eta vs tors. theta energy: -233.739 Dist. restrs. and SS energy: 5.309 (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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2407.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.347848 (E_RNA) where: Base-Base interactions energy: -1645.486 where: short stacking energy: -658.508 Base-Backbone interact. energy: -0.154 local terms energy: -767.707489 where: bonds (distance) C4'-P energy: -161.686 bonds (distance) P-C4' energy: -133.583 flat angles C4'-P-C4' energy: -172.027 flat angles P-C4'-P energy: -95.927 tors. eta vs tors. theta energy: -204.485 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2281.732993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.732993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.330241 (E_RNA) where: Base-Base interactions energy: -1528.295 where: short stacking energy: -603.073 Base-Backbone interact. energy: 5.005 local terms energy: -770.040899 where: bonds (distance) C4'-P energy: -155.013 bonds (distance) P-C4' energy: -175.681 flat angles C4'-P-C4' energy: -165.384 flat angles P-C4'-P energy: -97.011 tors. eta vs tors. theta energy: -176.951 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2130.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.513802 (E_RNA) where: Base-Base interactions energy: -1439.116 where: short stacking energy: -574.590 Base-Backbone interact. energy: 6.643 local terms energy: -708.040946 where: bonds (distance) C4'-P energy: -135.948 bonds (distance) P-C4' energy: -142.081 flat angles C4'-P-C4' energy: -152.935 flat angles P-C4'-P energy: -105.677 tors. eta vs tors. theta energy: -171.399 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -2022.136862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.136862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.278172 (E_RNA) where: Base-Base interactions energy: -1378.680 where: short stacking energy: -557.510 Base-Backbone interact. energy: -3.184 local terms energy: -655.414521 where: bonds (distance) C4'-P energy: -141.524 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -148.846 flat angles P-C4'-P energy: -102.258 tors. eta vs tors. theta energy: -158.762 Dist. restrs. and SS energy: 15.141 (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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -3247.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3250.608695 (E_RNA) where: Base-Base interactions energy: -2261.904 where: short stacking energy: -912.016 Base-Backbone interact. energy: 3.271 local terms energy: -991.976206 where: bonds (distance) C4'-P energy: -176.582 bonds (distance) P-C4' energy: -183.874 flat angles C4'-P-C4' energy: -206.839 flat angles P-C4'-P energy: -129.576 tors. eta vs tors. theta energy: -295.105 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -3147.477246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.477246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.301944 (E_RNA) where: Base-Base interactions energy: -2153.015 where: short stacking energy: -908.289 Base-Backbone interact. energy: -4.665 local terms energy: -993.622619 where: bonds (distance) C4'-P energy: -194.394 bonds (distance) P-C4' energy: -171.047 flat angles C4'-P-C4' energy: -200.313 flat angles P-C4'-P energy: -144.119 tors. eta vs tors. theta energy: -283.750 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -3010.243842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.243842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.253154 (E_RNA) where: Base-Base interactions energy: -2070.690 where: short stacking energy: -851.649 Base-Backbone interact. energy: 3.783 local terms energy: -946.346345 where: bonds (distance) C4'-P energy: -160.479 bonds (distance) P-C4' energy: -169.683 flat angles C4'-P-C4' energy: -200.276 flat angles P-C4'-P energy: -134.171 tors. eta vs tors. theta energy: -281.737 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2906.082668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.082668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.689933 (E_RNA) where: Base-Base interactions energy: -1990.234 where: short stacking energy: -798.310 Base-Backbone interact. energy: -5.375 local terms energy: -916.080996 where: bonds (distance) C4'-P energy: -174.086 bonds (distance) P-C4' energy: -172.526 flat angles C4'-P-C4' energy: -177.169 flat angles P-C4'-P energy: -134.470 tors. eta vs tors. theta energy: -257.830 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2747.617644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.617644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.093752 (E_RNA) where: Base-Base interactions energy: -1872.281 where: short stacking energy: -804.117 Base-Backbone interact. energy: 2.798 local terms energy: -888.611202 where: bonds (distance) C4'-P energy: -165.707 bonds (distance) P-C4' energy: -171.978 flat angles C4'-P-C4' energy: -183.171 flat angles P-C4'-P energy: -118.947 tors. eta vs tors. theta energy: -248.809 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2512.551694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.551694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.567762 (E_RNA) where: Base-Base interactions energy: -1699.054 where: short stacking energy: -717.872 Base-Backbone interact. energy: 0.972 local terms energy: -823.485263 where: bonds (distance) C4'-P energy: -157.158 bonds (distance) P-C4' energy: -169.937 flat angles C4'-P-C4' energy: -173.826 flat angles P-C4'-P energy: -99.548 tors. eta vs tors. theta energy: -223.016 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2400.475694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.475694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.086640 (E_RNA) where: Base-Base interactions energy: -1649.705 where: short stacking energy: -667.624 Base-Backbone interact. energy: 1.545 local terms energy: -756.926169 where: bonds (distance) C4'-P energy: -145.858 bonds (distance) P-C4' energy: -141.349 flat angles C4'-P-C4' energy: -156.835 flat angles P-C4'-P energy: -105.156 tors. eta vs tors. theta energy: -207.728 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2232.113531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.113531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.119223 (E_RNA) where: Base-Base interactions energy: -1508.697 where: short stacking energy: -603.037 Base-Backbone interact. energy: -3.398 local terms energy: -733.024366 where: bonds (distance) C4'-P energy: -150.159 bonds (distance) P-C4' energy: -145.470 flat angles C4'-P-C4' energy: -156.069 flat angles P-C4'-P energy: -124.443 tors. eta vs tors. theta energy: -156.883 Dist. restrs. and SS energy: 13.006 (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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2090.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.160847 (E_RNA) where: Base-Base interactions energy: -1394.529 where: short stacking energy: -580.813 Base-Backbone interact. energy: -2.427 local terms energy: -710.205325 where: bonds (distance) C4'-P energy: -146.358 bonds (distance) P-C4' energy: -135.215 flat angles C4'-P-C4' energy: -164.247 flat angles P-C4'-P energy: -105.345 tors. eta vs tors. theta energy: -159.040 Dist. restrs. and SS energy: 16.834 (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: 322 Temperature: 1.350000 Total energy: -2019.905296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.905296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.651059 (E_RNA) where: Base-Base interactions energy: -1411.178 where: short stacking energy: -570.946 Base-Backbone interact. energy: -1.660 local terms energy: -623.812916 where: bonds (distance) C4'-P energy: -127.372 bonds (distance) P-C4' energy: -144.607 flat angles C4'-P-C4' energy: -122.742 flat angles P-C4'-P energy: -77.449 tors. eta vs tors. theta energy: -151.643 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3279.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3284.625546 (E_RNA) where: Base-Base interactions energy: -2299.220 where: short stacking energy: -922.248 Base-Backbone interact. energy: -0.912 local terms energy: -984.493636 where: bonds (distance) C4'-P energy: -180.218 bonds (distance) P-C4' energy: -175.610 flat angles C4'-P-C4' energy: -197.349 flat angles P-C4'-P energy: -132.703 tors. eta vs tors. theta energy: -298.613 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -3162.154960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.154960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.086039 (E_RNA) where: Base-Base interactions energy: -2177.319 where: short stacking energy: -917.859 Base-Backbone interact. energy: -5.837 local terms energy: -982.930301 where: bonds (distance) C4'-P energy: -163.888 bonds (distance) P-C4' energy: -171.342 flat angles C4'-P-C4' energy: -211.560 flat angles P-C4'-P energy: -139.840 tors. eta vs tors. theta energy: -296.301 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -3024.504266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.504266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.703495 (E_RNA) where: Base-Base interactions energy: -2103.815 where: short stacking energy: -852.104 Base-Backbone interact. energy: 0.322 local terms energy: -927.211087 where: bonds (distance) C4'-P energy: -165.713 bonds (distance) P-C4' energy: -165.109 flat angles C4'-P-C4' energy: -192.170 flat angles P-C4'-P energy: -128.953 tors. eta vs tors. theta energy: -275.265 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2875.433663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.433663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.798757 (E_RNA) where: Base-Base interactions energy: -1976.662 where: short stacking energy: -848.039 Base-Backbone interact. energy: -5.876 local terms energy: -897.260932 where: bonds (distance) C4'-P energy: -176.337 bonds (distance) P-C4' energy: -165.601 flat angles C4'-P-C4' energy: -175.116 flat angles P-C4'-P energy: -119.016 tors. eta vs tors. theta energy: -261.190 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2766.555629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.555629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.321654 (E_RNA) where: Base-Base interactions energy: -1891.138 where: short stacking energy: -758.719 Base-Backbone interact. energy: -2.197 local terms energy: -883.986456 where: bonds (distance) C4'-P energy: -168.799 bonds (distance) P-C4' energy: -149.349 flat angles C4'-P-C4' energy: -195.994 flat angles P-C4'-P energy: -125.473 tors. eta vs tors. theta energy: -244.371 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2545.460550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.460550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.949354 (E_RNA) where: Base-Base interactions energy: -1736.771 where: short stacking energy: -721.777 Base-Backbone interact. energy: -0.686 local terms energy: -817.492456 where: bonds (distance) C4'-P energy: -155.015 bonds (distance) P-C4' energy: -160.718 flat angles C4'-P-C4' energy: -180.126 flat angles P-C4'-P energy: -107.592 tors. eta vs tors. theta energy: -214.041 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2444.504551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.504551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.403236 (E_RNA) where: Base-Base interactions energy: -1649.096 where: short stacking energy: -664.612 Base-Backbone interact. energy: -3.909 local terms energy: -795.398258 where: bonds (distance) C4'-P energy: -141.609 bonds (distance) P-C4' energy: -157.887 flat angles C4'-P-C4' energy: -177.569 flat angles P-C4'-P energy: -102.416 tors. eta vs tors. theta energy: -215.917 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2191.609413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.609413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.253794 (E_RNA) where: Base-Base interactions energy: -1484.658 where: short stacking energy: -606.005 Base-Backbone interact. energy: -2.232 local terms energy: -721.363984 where: bonds (distance) C4'-P energy: -145.848 bonds (distance) P-C4' energy: -147.558 flat angles C4'-P-C4' energy: -163.834 flat angles P-C4'-P energy: -106.984 tors. eta vs tors. theta energy: -157.139 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2109.832147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.832147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.830506 (E_RNA) where: Base-Base interactions energy: -1441.976 where: short stacking energy: -573.271 Base-Backbone interact. energy: 0.235 local terms energy: -680.089160 where: bonds (distance) C4'-P energy: -127.282 bonds (distance) P-C4' energy: -160.801 flat angles C4'-P-C4' energy: -147.052 flat angles P-C4'-P energy: -73.977 tors. eta vs tors. theta energy: -170.977 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. 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: -2037.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.512484 (E_RNA) where: Base-Base interactions energy: -1405.987 where: short stacking energy: -555.731 Base-Backbone interact. energy: 2.728 local terms energy: -645.253816 where: bonds (distance) C4'-P energy: -116.415 bonds (distance) P-C4' energy: -150.866 flat angles C4'-P-C4' energy: -152.344 flat angles P-C4'-P energy: -82.564 tors. eta vs tors. theta energy: -143.065 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3275.522707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.522707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.007560 (E_RNA) where: Base-Base interactions energy: -2282.698 where: short stacking energy: -949.880 Base-Backbone interact. energy: -2.259 local terms energy: -996.050793 where: bonds (distance) C4'-P energy: -169.219 bonds (distance) P-C4' energy: -180.948 flat angles C4'-P-C4' energy: -208.811 flat angles P-C4'-P energy: -133.709 tors. eta vs tors. theta energy: -303.363 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -3146.138911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.138911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.400967 (E_RNA) where: Base-Base interactions energy: -2161.443 where: short stacking energy: -873.863 Base-Backbone interact. energy: -1.551 local terms energy: -985.406717 where: bonds (distance) C4'-P energy: -187.060 bonds (distance) P-C4' energy: -162.658 flat angles C4'-P-C4' energy: -212.252 flat angles P-C4'-P energy: -144.099 tors. eta vs tors. theta energy: -279.338 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -3026.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.231227 (E_RNA) where: Base-Base interactions energy: -2090.352 where: short stacking energy: -816.960 Base-Backbone interact. energy: -7.088 local terms energy: -932.790721 where: bonds (distance) C4'-P energy: -163.102 bonds (distance) P-C4' energy: -172.032 flat angles C4'-P-C4' energy: -198.324 flat angles P-C4'-P energy: -134.839 tors. eta vs tors. theta energy: -264.494 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2881.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.832794 (E_RNA) where: Base-Base interactions energy: -1959.512 where: short stacking energy: -795.799 Base-Backbone interact. energy: -3.135 local terms energy: -922.185853 where: bonds (distance) C4'-P energy: -161.082 bonds (distance) P-C4' energy: -174.991 flat angles C4'-P-C4' energy: -192.014 flat angles P-C4'-P energy: -138.711 tors. eta vs tors. theta energy: -255.389 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2793.959386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.959386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.960709 (E_RNA) where: Base-Base interactions energy: -1921.278 where: short stacking energy: -780.045 Base-Backbone interact. energy: 0.395 local terms energy: -882.077242 where: bonds (distance) C4'-P energy: -163.701 bonds (distance) P-C4' energy: -157.574 flat angles C4'-P-C4' energy: -185.093 flat angles P-C4'-P energy: -118.154 tors. eta vs tors. theta energy: -257.555 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2545.291840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.291840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.474437 (E_RNA) where: Base-Base interactions energy: -1759.498 where: short stacking energy: -707.485 Base-Backbone interact. energy: -2.217 local terms energy: -790.759439 where: bonds (distance) C4'-P energy: -152.499 bonds (distance) P-C4' energy: -150.001 flat angles C4'-P-C4' energy: -174.413 flat angles P-C4'-P energy: -111.099 tors. eta vs tors. theta energy: -202.748 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2482.081931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.081931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.863561 (E_RNA) where: Base-Base interactions energy: -1656.287 where: short stacking energy: -691.704 Base-Backbone interact. energy: -2.290 local terms energy: -831.286458 where: bonds (distance) C4'-P energy: -160.313 bonds (distance) P-C4' energy: -153.807 flat angles C4'-P-C4' energy: -175.292 flat angles P-C4'-P energy: -118.918 tors. eta vs tors. theta energy: -222.957 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2271.268288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.407697 (E_RNA) where: Base-Base interactions energy: -1542.343 where: short stacking energy: -609.253 Base-Backbone interact. energy: -4.175 local terms energy: -747.889745 where: bonds (distance) C4'-P energy: -131.422 bonds (distance) P-C4' energy: -145.895 flat angles C4'-P-C4' energy: -177.132 flat angles P-C4'-P energy: -99.507 tors. eta vs tors. theta energy: -193.933 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2139.570725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.570725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.077859 (E_RNA) where: Base-Base interactions energy: -1446.151 where: short stacking energy: -579.427 Base-Backbone interact. energy: -2.027 local terms energy: -720.899836 where: bonds (distance) C4'-P energy: -165.551 bonds (distance) P-C4' energy: -143.854 flat angles C4'-P-C4' energy: -154.507 flat angles P-C4'-P energy: -80.961 tors. eta vs tors. theta energy: -176.027 Dist. restrs. and SS energy: 29.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1932.545080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.545080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.415958 (E_RNA) where: Base-Base interactions energy: -1324.111 where: short stacking energy: -533.968 Base-Backbone interact. energy: -2.994 local terms energy: -625.310659 where: bonds (distance) C4'-P energy: -122.358 bonds (distance) P-C4' energy: -127.165 flat angles C4'-P-C4' energy: -148.478 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -151.180 Dist. restrs. and SS energy: 19.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3265.025585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.025585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.293175 (E_RNA) where: Base-Base interactions energy: -2268.457 where: short stacking energy: -933.888 Base-Backbone interact. energy: -3.543 local terms energy: -996.293886 where: bonds (distance) C4'-P energy: -183.333 bonds (distance) P-C4' energy: -169.074 flat angles C4'-P-C4' energy: -196.855 flat angles P-C4'-P energy: -147.645 tors. eta vs tors. theta energy: -299.388 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -3084.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.006774 (E_RNA) where: Base-Base interactions energy: -2129.861 where: short stacking energy: -883.532 Base-Backbone interact. energy: -4.479 local terms energy: -953.666442 where: bonds (distance) C4'-P energy: -173.087 bonds (distance) P-C4' energy: -174.823 flat angles C4'-P-C4' energy: -199.994 flat angles P-C4'-P energy: -131.590 tors. eta vs tors. theta energy: -274.172 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -3034.261629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.561986 (E_RNA) where: Base-Base interactions energy: -2098.267 where: short stacking energy: -837.559 Base-Backbone interact. energy: -6.243 local terms energy: -937.052105 where: bonds (distance) C4'-P energy: -160.244 bonds (distance) P-C4' energy: -162.363 flat angles C4'-P-C4' energy: -203.237 flat angles P-C4'-P energy: -136.904 tors. eta vs tors. theta energy: -274.304 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2917.649115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.649115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.315848 (E_RNA) where: Base-Base interactions energy: -2032.162 where: short stacking energy: -858.905 Base-Backbone interact. energy: -3.345 local terms energy: -887.809398 where: bonds (distance) C4'-P energy: -150.314 bonds (distance) P-C4' energy: -160.945 flat angles C4'-P-C4' energy: -180.065 flat angles P-C4'-P energy: -129.447 tors. eta vs tors. theta energy: -267.038 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2768.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.802099 (E_RNA) where: Base-Base interactions energy: -1886.342 where: short stacking energy: -778.707 Base-Backbone interact. energy: 0.138 local terms energy: -892.598368 where: bonds (distance) C4'-P energy: -161.538 bonds (distance) P-C4' energy: -173.700 flat angles C4'-P-C4' energy: -185.242 flat angles P-C4'-P energy: -119.332 tors. eta vs tors. theta energy: -252.787 Dist. restrs. and SS energy: 10.017 (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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2536.912394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.035576 (E_RNA) where: Base-Base interactions energy: -1718.190 where: short stacking energy: -725.785 Base-Backbone interact. energy: -1.836 local terms energy: -822.010021 where: bonds (distance) C4'-P energy: -155.734 bonds (distance) P-C4' energy: -150.651 flat angles C4'-P-C4' energy: -188.950 flat angles P-C4'-P energy: -102.826 tors. eta vs tors. theta energy: -223.849 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2423.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.104844 (E_RNA) where: Base-Base interactions energy: -1636.905 where: short stacking energy: -693.203 Base-Backbone interact. energy: -2.949 local terms energy: -792.251525 where: bonds (distance) C4'-P energy: -146.539 bonds (distance) P-C4' energy: -144.081 flat angles C4'-P-C4' energy: -186.687 flat angles P-C4'-P energy: -103.912 tors. eta vs tors. theta energy: -211.033 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2291.609699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.609699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.057258 (E_RNA) where: Base-Base interactions energy: -1552.757 where: short stacking energy: -615.742 Base-Backbone interact. energy: -1.432 local terms energy: -751.868862 where: bonds (distance) C4'-P energy: -160.797 bonds (distance) P-C4' energy: -164.962 flat angles C4'-P-C4' energy: -151.796 flat angles P-C4'-P energy: -101.304 tors. eta vs tors. theta energy: -173.009 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2047.381645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.381645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.923392 (E_RNA) where: Base-Base interactions energy: -1382.526 where: short stacking energy: -571.285 Base-Backbone interact. energy: 5.434 local terms energy: -697.832172 where: bonds (distance) C4'-P energy: -124.948 bonds (distance) P-C4' energy: -155.874 flat angles C4'-P-C4' energy: -168.640 flat angles P-C4'-P energy: -81.287 tors. eta vs tors. theta energy: -167.083 Dist. restrs. and SS energy: 27.542 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1863.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.104386 (E_RNA) where: Base-Base interactions energy: -1265.011 where: short stacking energy: -469.776 Base-Backbone interact. energy: 6.212 local terms energy: -630.305939 where: bonds (distance) C4'-P energy: -151.896 bonds (distance) P-C4' energy: -154.393 flat angles C4'-P-C4' energy: -145.706 flat angles P-C4'-P energy: -67.052 tors. eta vs tors. theta energy: -111.259 Dist. restrs. and SS energy: 25.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3264.437615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.437615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.072794 (E_RNA) where: Base-Base interactions energy: -2301.883 where: short stacking energy: -909.441 Base-Backbone interact. energy: -3.830 local terms energy: -962.360294 where: bonds (distance) C4'-P energy: -172.924 bonds (distance) P-C4' energy: -158.824 flat angles C4'-P-C4' energy: -212.291 flat angles P-C4'-P energy: -134.723 tors. eta vs tors. theta energy: -283.599 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -3107.943520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.943520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.969241 (E_RNA) where: Base-Base interactions energy: -2112.673 where: short stacking energy: -899.384 Base-Backbone interact. energy: 1.209 local terms energy: -1000.505076 where: bonds (distance) C4'-P energy: -150.336 bonds (distance) P-C4' energy: -194.280 flat angles C4'-P-C4' energy: -208.886 flat angles P-C4'-P energy: -150.321 tors. eta vs tors. theta energy: -296.682 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -3007.364026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.364026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.535657 (E_RNA) where: Base-Base interactions energy: -2076.380 where: short stacking energy: -854.531 Base-Backbone interact. energy: -2.939 local terms energy: -931.216270 where: bonds (distance) C4'-P energy: -180.949 bonds (distance) P-C4' energy: -164.972 flat angles C4'-P-C4' energy: -204.347 flat angles P-C4'-P energy: -104.924 tors. eta vs tors. theta energy: -276.026 Dist. restrs. and SS energy: 3.172 (S_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: 326 Temperature: 1.050000 Total energy: -2899.325664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.325664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.161337 (E_RNA) where: Base-Base interactions energy: -1998.804 where: short stacking energy: -815.573 Base-Backbone interact. energy: -0.582 local terms energy: -903.775087 where: bonds (distance) C4'-P energy: -167.496 bonds (distance) P-C4' energy: -157.587 flat angles C4'-P-C4' energy: -199.053 flat angles P-C4'-P energy: -140.363 tors. eta vs tors. theta energy: -239.276 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2766.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.470337 (E_RNA) where: Base-Base interactions energy: -1888.899 where: short stacking energy: -793.983 Base-Backbone interact. energy: -1.163 local terms energy: -880.408674 where: bonds (distance) C4'-P energy: -154.357 bonds (distance) P-C4' energy: -158.479 flat angles C4'-P-C4' energy: -198.819 flat angles P-C4'-P energy: -127.646 tors. eta vs tors. theta energy: -241.107 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2566.691874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.691874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.366664 (E_RNA) where: Base-Base interactions energy: -1733.581 where: short stacking energy: -757.072 Base-Backbone interact. energy: 3.078 local terms energy: -844.863420 where: bonds (distance) C4'-P energy: -144.980 bonds (distance) P-C4' energy: -159.779 flat angles C4'-P-C4' energy: -193.138 flat angles P-C4'-P energy: -118.362 tors. eta vs tors. theta energy: -228.604 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2415.003149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.003149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.676693 (E_RNA) where: Base-Base interactions energy: -1618.603 where: short stacking energy: -678.325 Base-Backbone interact. energy: -0.991 local terms energy: -801.082545 where: bonds (distance) C4'-P energy: -154.442 bonds (distance) P-C4' energy: -167.449 flat angles C4'-P-C4' energy: -163.658 flat angles P-C4'-P energy: -113.906 tors. eta vs tors. theta energy: -201.627 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2183.597113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.597113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.484798 (E_RNA) where: Base-Base interactions energy: -1494.926 where: short stacking energy: -615.319 Base-Backbone interact. energy: 3.083 local terms energy: -713.641289 where: bonds (distance) C4'-P energy: -150.439 bonds (distance) P-C4' energy: -129.388 flat angles C4'-P-C4' energy: -156.888 flat angles P-C4'-P energy: -101.940 tors. eta vs tors. theta energy: -174.987 Dist. restrs. and SS energy: 21.888 (S_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: -2158.133913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.133913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.359947 (E_RNA) where: Base-Base interactions energy: -1489.997 where: short stacking energy: -621.320 Base-Backbone interact. energy: -0.737 local terms energy: -690.626291 where: bonds (distance) C4'-P energy: -153.823 bonds (distance) P-C4' energy: -149.953 flat angles C4'-P-C4' energy: -129.541 flat angles P-C4'-P energy: -91.014 tors. eta vs tors. theta energy: -166.295 Dist. restrs. and SS energy: 23.226 (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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1941.731124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.731124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.263450 (E_RNA) where: Base-Base interactions energy: -1324.313 where: short stacking energy: -527.816 Base-Backbone interact. energy: 0.055 local terms energy: -649.004649 where: bonds (distance) C4'-P energy: -156.782 bonds (distance) P-C4' energy: -153.710 flat angles C4'-P-C4' energy: -141.386 flat angles P-C4'-P energy: -70.158 tors. eta vs tors. theta energy: -126.969 Dist. restrs. and SS energy: 31.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -3274.507643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.507643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.550594 (E_RNA) where: Base-Base interactions energy: -2273.824 where: short stacking energy: -934.413 Base-Backbone interact. energy: 0.946 local terms energy: -1004.672386 where: bonds (distance) C4'-P energy: -175.278 bonds (distance) P-C4' energy: -193.957 flat angles C4'-P-C4' energy: -200.605 flat angles P-C4'-P energy: -134.944 tors. eta vs tors. theta energy: -299.889 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -3116.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.767452 (E_RNA) where: Base-Base interactions energy: -2135.517 where: short stacking energy: -911.028 Base-Backbone interact. energy: 0.772 local terms energy: -985.022319 where: bonds (distance) C4'-P energy: -164.986 bonds (distance) P-C4' energy: -189.266 flat angles C4'-P-C4' energy: -212.401 flat angles P-C4'-P energy: -132.766 tors. eta vs tors. theta energy: -285.604 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -3022.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.860233 (E_RNA) where: Base-Base interactions energy: -2036.876 where: short stacking energy: -853.533 Base-Backbone interact. energy: -3.063 local terms energy: -986.921597 where: bonds (distance) C4'-P energy: -173.478 bonds (distance) P-C4' energy: -179.812 flat angles C4'-P-C4' energy: -202.193 flat angles P-C4'-P energy: -148.106 tors. eta vs tors. theta energy: -283.333 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2888.821018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.821018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.268564 (E_RNA) where: Base-Base interactions energy: -1994.919 where: short stacking energy: -843.243 Base-Backbone interact. energy: 1.434 local terms energy: -899.783073 where: bonds (distance) C4'-P energy: -151.480 bonds (distance) P-C4' energy: -164.647 flat angles C4'-P-C4' energy: -178.923 flat angles P-C4'-P energy: -132.117 tors. eta vs tors. theta energy: -272.615 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2798.758190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.758190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.629636 (E_RNA) where: Base-Base interactions energy: -1916.313 where: short stacking energy: -822.968 Base-Backbone interact. energy: -2.572 local terms energy: -884.744472 where: bonds (distance) C4'-P energy: -167.519 bonds (distance) P-C4' energy: -142.774 flat angles C4'-P-C4' energy: -191.208 flat angles P-C4'-P energy: -114.771 tors. eta vs tors. theta energy: -268.472 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2556.331226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.331226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.704159 (E_RNA) where: Base-Base interactions energy: -1711.401 where: short stacking energy: -721.226 Base-Backbone interact. energy: -0.359 local terms energy: -851.943730 where: bonds (distance) C4'-P energy: -154.631 bonds (distance) P-C4' energy: -172.822 flat angles C4'-P-C4' energy: -183.542 flat angles P-C4'-P energy: -124.070 tors. eta vs tors. theta energy: -216.880 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2433.385626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.385626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.336626 (E_RNA) where: Base-Base interactions energy: -1654.095 where: short stacking energy: -680.613 Base-Backbone interact. energy: -0.559 local terms energy: -782.682721 where: bonds (distance) C4'-P energy: -153.506 bonds (distance) P-C4' energy: -156.404 flat angles C4'-P-C4' energy: -166.953 flat angles P-C4'-P energy: -109.897 tors. eta vs tors. theta energy: -195.922 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2200.974441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.974441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.046583 (E_RNA) where: Base-Base interactions energy: -1475.069 where: short stacking energy: -598.674 Base-Backbone interact. energy: -2.479 local terms energy: -731.498899 where: bonds (distance) C4'-P energy: -146.225 bonds (distance) P-C4' energy: -150.104 flat angles C4'-P-C4' energy: -157.599 flat angles P-C4'-P energy: -97.554 tors. eta vs tors. theta energy: -180.017 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2127.600777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.600777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.252106 (E_RNA) where: Base-Base interactions energy: -1454.037 where: short stacking energy: -605.498 Base-Backbone interact. energy: 5.422 local terms energy: -698.637842 where: bonds (distance) C4'-P energy: -149.099 bonds (distance) P-C4' energy: -139.885 flat angles C4'-P-C4' energy: -161.227 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -168.189 Dist. restrs. and SS energy: 19.651 (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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1862.339670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.339670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.155536 (E_RNA) where: Base-Base interactions energy: -1290.718 where: short stacking energy: -507.624 Base-Backbone interact. energy: -4.395 local terms energy: -610.042471 where: bonds (distance) C4'-P energy: -128.213 bonds (distance) P-C4' energy: -125.694 flat angles C4'-P-C4' energy: -143.002 flat angles P-C4'-P energy: -79.587 tors. eta vs tors. theta energy: -133.547 Dist. restrs. and SS energy: 42.816 (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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -3299.423805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.423805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3301.595096 (E_RNA) where: Base-Base interactions energy: -2307.351 where: short stacking energy: -926.268 Base-Backbone interact. energy: -3.377 local terms energy: -990.866959 where: bonds (distance) C4'-P energy: -177.694 bonds (distance) P-C4' energy: -178.841 flat angles C4'-P-C4' energy: -211.218 flat angles P-C4'-P energy: -129.613 tors. eta vs tors. theta energy: -293.501 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -3127.739843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.739843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.900170 (E_RNA) where: Base-Base interactions energy: -2139.000 where: short stacking energy: -911.927 Base-Backbone interact. energy: 4.018 local terms energy: -994.918510 where: bonds (distance) C4'-P energy: -180.573 bonds (distance) P-C4' energy: -172.503 flat angles C4'-P-C4' energy: -208.136 flat angles P-C4'-P energy: -153.664 tors. eta vs tors. theta energy: -280.043 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2998.970837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.970837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.306700 (E_RNA) where: Base-Base interactions energy: -2038.397 where: short stacking energy: -848.858 Base-Backbone interact. energy: -6.139 local terms energy: -957.770603 where: bonds (distance) C4'-P energy: -173.166 bonds (distance) P-C4' energy: -175.428 flat angles C4'-P-C4' energy: -198.623 flat angles P-C4'-P energy: -132.724 tors. eta vs tors. theta energy: -277.830 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2893.757311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.757311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.383394 (E_RNA) where: Base-Base interactions energy: -1996.931 where: short stacking energy: -828.178 Base-Backbone interact. energy: -3.661 local terms energy: -896.790977 where: bonds (distance) C4'-P energy: -167.506 bonds (distance) P-C4' energy: -158.207 flat angles C4'-P-C4' energy: -187.178 flat angles P-C4'-P energy: -123.053 tors. eta vs tors. theta energy: -260.848 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2757.853283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.853283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.693924 (E_RNA) where: Base-Base interactions energy: -1896.084 where: short stacking energy: -774.700 Base-Backbone interact. energy: -1.094 local terms energy: -865.516112 where: bonds (distance) C4'-P energy: -148.575 bonds (distance) P-C4' energy: -149.963 flat angles C4'-P-C4' energy: -180.691 flat angles P-C4'-P energy: -139.847 tors. eta vs tors. theta energy: -246.441 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2541.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.518179 (E_RNA) where: Base-Base interactions energy: -1716.040 where: short stacking energy: -700.132 Base-Backbone interact. energy: -1.992 local terms energy: -827.486181 where: bonds (distance) C4'-P energy: -167.638 bonds (distance) P-C4' energy: -158.635 flat angles C4'-P-C4' energy: -167.638 flat angles P-C4'-P energy: -110.966 tors. eta vs tors. theta energy: -222.609 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2375.916731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.916731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.689920 (E_RNA) where: Base-Base interactions energy: -1607.406 where: short stacking energy: -645.718 Base-Backbone interact. energy: -6.197 local terms energy: -768.086532 where: bonds (distance) C4'-P energy: -153.104 bonds (distance) P-C4' energy: -162.519 flat angles C4'-P-C4' energy: -165.726 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -189.841 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2221.838057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.838057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.963826 (E_RNA) where: Base-Base interactions energy: -1481.070 where: short stacking energy: -606.598 Base-Backbone interact. energy: -0.444 local terms energy: -761.449128 where: bonds (distance) C4'-P energy: -139.185 bonds (distance) P-C4' energy: -141.398 flat angles C4'-P-C4' energy: -172.313 flat angles P-C4'-P energy: -133.986 tors. eta vs tors. theta energy: -174.567 Dist. restrs. and SS energy: 21.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2116.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.573963 (E_RNA) where: Base-Base interactions energy: -1445.320 where: short stacking energy: -582.691 Base-Backbone interact. energy: 0.595 local terms energy: -689.849004 where: bonds (distance) C4'-P energy: -157.892 bonds (distance) P-C4' energy: -148.901 flat angles C4'-P-C4' energy: -140.529 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -155.446 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1837.657562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.657562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.616061 (E_RNA) where: Base-Base interactions energy: -1255.441 where: short stacking energy: -497.344 Base-Backbone interact. energy: 1.633 local terms energy: -617.808243 where: bonds (distance) C4'-P energy: -136.005 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -155.127 flat angles P-C4'-P energy: -88.222 tors. eta vs tors. theta energy: -122.418 Dist. restrs. and SS energy: 33.958 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -3267.187984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.187984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.414469 (E_RNA) where: Base-Base interactions energy: -2258.764 where: short stacking energy: -926.758 Base-Backbone interact. energy: 7.477 local terms energy: -1020.127570 where: bonds (distance) C4'-P energy: -192.851 bonds (distance) P-C4' energy: -169.860 flat angles C4'-P-C4' energy: -221.283 flat angles P-C4'-P energy: -144.403 tors. eta vs tors. theta energy: -291.730 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: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -3107.719880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.719880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.503460 (E_RNA) where: Base-Base interactions energy: -2129.698 where: short stacking energy: -910.691 Base-Backbone interact. energy: 3.122 local terms energy: -982.927852 where: bonds (distance) C4'-P energy: -166.646 bonds (distance) P-C4' energy: -170.907 flat angles C4'-P-C4' energy: -203.594 flat angles P-C4'-P energy: -148.287 tors. eta vs tors. theta energy: -293.494 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -3008.284842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.284842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.126317 (E_RNA) where: Base-Base interactions energy: -2086.141 where: short stacking energy: -844.450 Base-Backbone interact. energy: -3.121 local terms energy: -928.865174 where: bonds (distance) C4'-P energy: -174.292 bonds (distance) P-C4' energy: -180.095 flat angles C4'-P-C4' energy: -188.963 flat angles P-C4'-P energy: -119.593 tors. eta vs tors. theta energy: -265.922 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2965.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.932882 (E_RNA) where: Base-Base interactions energy: -2037.430 where: short stacking energy: -861.344 Base-Backbone interact. energy: -4.249 local terms energy: -927.253646 where: bonds (distance) C4'-P energy: -162.109 bonds (distance) P-C4' energy: -180.319 flat angles C4'-P-C4' energy: -180.561 flat angles P-C4'-P energy: -120.674 tors. eta vs tors. theta energy: -283.591 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2766.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.112161 (E_RNA) where: Base-Base interactions energy: -1896.470 where: short stacking energy: -769.455 Base-Backbone interact. energy: -1.552 local terms energy: -874.089845 where: bonds (distance) C4'-P energy: -151.224 bonds (distance) P-C4' energy: -152.675 flat angles C4'-P-C4' energy: -194.972 flat angles P-C4'-P energy: -128.755 tors. eta vs tors. theta energy: -246.465 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2515.356973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.356973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.858119 (E_RNA) where: Base-Base interactions energy: -1688.456 where: short stacking energy: -712.893 Base-Backbone interact. energy: -4.922 local terms energy: -826.479884 where: bonds (distance) C4'-P energy: -153.461 bonds (distance) P-C4' energy: -153.995 flat angles C4'-P-C4' energy: -183.714 flat angles P-C4'-P energy: -115.119 tors. eta vs tors. theta energy: -220.191 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2446.798916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.798916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.773293 (E_RNA) where: Base-Base interactions energy: -1652.906 where: short stacking energy: -661.754 Base-Backbone interact. energy: -2.824 local terms energy: -794.042894 where: bonds (distance) C4'-P energy: -142.634 bonds (distance) P-C4' energy: -161.144 flat angles C4'-P-C4' energy: -176.631 flat angles P-C4'-P energy: -101.468 tors. eta vs tors. theta energy: -212.165 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2230.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.236758 (E_RNA) where: Base-Base interactions energy: -1503.730 where: short stacking energy: -604.372 Base-Backbone interact. energy: -0.386 local terms energy: -737.120665 where: bonds (distance) C4'-P energy: -161.979 bonds (distance) P-C4' energy: -139.385 flat angles C4'-P-C4' energy: -160.590 flat angles P-C4'-P energy: -99.145 tors. eta vs tors. theta energy: -176.022 Dist. restrs. and SS energy: 10.768 (S_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: 329 Temperature: 1.300000 Total energy: -2060.810494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.810494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.051567 (E_RNA) where: Base-Base interactions energy: -1408.900 where: short stacking energy: -536.076 Base-Backbone interact. energy: 4.533 local terms energy: -676.685067 where: bonds (distance) C4'-P energy: -137.040 bonds (distance) P-C4' energy: -152.902 flat angles C4'-P-C4' energy: -150.748 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -134.242 Dist. restrs. and SS energy: 20.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1844.614948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.614948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.148187 (E_RNA) where: Base-Base interactions energy: -1218.562 where: short stacking energy: -481.595 Base-Backbone interact. energy: 0.447 local terms energy: -661.032532 where: bonds (distance) C4'-P energy: -142.861 bonds (distance) P-C4' energy: -141.456 flat angles C4'-P-C4' energy: -158.039 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -133.700 Dist. restrs. and SS energy: 34.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3254.170844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3254.170844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3257.704427 (E_RNA) where: Base-Base interactions energy: -2283.342 where: short stacking energy: -938.329 Base-Backbone interact. energy: 8.296 local terms energy: -982.658527 where: bonds (distance) C4'-P energy: -170.433 bonds (distance) P-C4' energy: -177.251 flat angles C4'-P-C4' energy: -209.219 flat angles P-C4'-P energy: -133.321 tors. eta vs tors. theta energy: -292.434 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -3105.326993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.326993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.985921 (E_RNA) where: Base-Base interactions energy: -2153.062 where: short stacking energy: -895.156 Base-Backbone interact. energy: -1.558 local terms energy: -953.366637 where: bonds (distance) C4'-P energy: -173.784 bonds (distance) P-C4' energy: -167.536 flat angles C4'-P-C4' energy: -202.926 flat angles P-C4'-P energy: -128.355 tors. eta vs tors. theta energy: -280.766 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2988.812034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.812034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.962521 (E_RNA) where: Base-Base interactions energy: -2038.396 where: short stacking energy: -843.506 Base-Backbone interact. energy: -1.390 local terms energy: -953.176981 where: bonds (distance) C4'-P energy: -178.352 bonds (distance) P-C4' energy: -176.755 flat angles C4'-P-C4' energy: -177.835 flat angles P-C4'-P energy: -152.952 tors. eta vs tors. theta energy: -267.283 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2959.309116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.309116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.906815 (E_RNA) where: Base-Base interactions energy: -2033.358 where: short stacking energy: -815.031 Base-Backbone interact. energy: -1.831 local terms energy: -927.718692 where: bonds (distance) C4'-P energy: -160.710 bonds (distance) P-C4' energy: -162.473 flat angles C4'-P-C4' energy: -202.522 flat angles P-C4'-P energy: -130.229 tors. eta vs tors. theta energy: -271.785 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2831.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.843269 (E_RNA) where: Base-Base interactions energy: -1931.593 where: short stacking energy: -805.110 Base-Backbone interact. energy: -5.074 local terms energy: -900.176436 where: bonds (distance) C4'-P energy: -155.204 bonds (distance) P-C4' energy: -166.301 flat angles C4'-P-C4' energy: -181.120 flat angles P-C4'-P energy: -139.583 tors. eta vs tors. theta energy: -257.969 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2568.414315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.414315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.635456 (E_RNA) where: Base-Base interactions energy: -1723.659 where: short stacking energy: -715.482 Base-Backbone interact. energy: 2.073 local terms energy: -850.048906 where: bonds (distance) C4'-P energy: -135.594 bonds (distance) P-C4' energy: -180.385 flat angles C4'-P-C4' energy: -198.140 flat angles P-C4'-P energy: -103.510 tors. eta vs tors. theta energy: -232.420 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2462.863598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.863598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.536327 (E_RNA) where: Base-Base interactions energy: -1677.897 where: short stacking energy: -677.996 Base-Backbone interact. energy: -4.251 local terms energy: -784.388372 where: bonds (distance) C4'-P energy: -139.596 bonds (distance) P-C4' energy: -146.642 flat angles C4'-P-C4' energy: -169.079 flat angles P-C4'-P energy: -110.679 tors. eta vs tors. theta energy: -218.392 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2177.355571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.355571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.242542 (E_RNA) where: Base-Base interactions energy: -1483.194 where: short stacking energy: -566.659 Base-Backbone interact. energy: -0.269 local terms energy: -710.779489 where: bonds (distance) C4'-P energy: -132.484 bonds (distance) P-C4' energy: -161.311 flat angles C4'-P-C4' energy: -158.452 flat angles P-C4'-P energy: -97.388 tors. eta vs tors. theta energy: -161.144 Dist. restrs. and SS energy: 16.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2110.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.143313 (E_RNA) where: Base-Base interactions energy: -1456.214 where: short stacking energy: -587.833 Base-Backbone interact. energy: 6.027 local terms energy: -675.956231 where: bonds (distance) C4'-P energy: -127.503 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -142.712 flat angles P-C4'-P energy: -95.621 tors. eta vs tors. theta energy: -170.176 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2018.594728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.594728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.794918 (E_RNA) where: Base-Base interactions energy: -1416.472 where: short stacking energy: -566.130 Base-Backbone interact. energy: 0.548 local terms energy: -625.871015 where: bonds (distance) C4'-P energy: -133.523 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -145.490 flat angles P-C4'-P energy: -92.871 tors. eta vs tors. theta energy: -135.170 Dist. restrs. and SS energy: 23.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3256.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.779459 (E_RNA) where: Base-Base interactions energy: -2245.699 where: short stacking energy: -914.727 Base-Backbone interact. energy: 3.938 local terms energy: -1018.018335 where: bonds (distance) C4'-P energy: -199.523 bonds (distance) P-C4' energy: -181.516 flat angles C4'-P-C4' energy: -199.106 flat angles P-C4'-P energy: -147.908 tors. eta vs tors. theta energy: -289.966 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -3128.505040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.505040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.187647 (E_RNA) where: Base-Base interactions energy: -2168.416 where: short stacking energy: -915.068 Base-Backbone interact. energy: -5.368 local terms energy: -958.403319 where: bonds (distance) C4'-P energy: -155.932 bonds (distance) P-C4' energy: -182.259 flat angles C4'-P-C4' energy: -207.598 flat angles P-C4'-P energy: -126.883 tors. eta vs tors. theta energy: -285.731 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -3004.704394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.704394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.923036 (E_RNA) where: Base-Base interactions energy: -2058.757 where: short stacking energy: -860.788 Base-Backbone interact. energy: -0.242 local terms energy: -950.923862 where: bonds (distance) C4'-P energy: -165.150 bonds (distance) P-C4' energy: -163.247 flat angles C4'-P-C4' energy: -207.862 flat angles P-C4'-P energy: -145.879 tors. eta vs tors. theta energy: -268.787 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2942.195623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.195623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.498822 (E_RNA) where: Base-Base interactions energy: -2020.725 where: short stacking energy: -826.496 Base-Backbone interact. energy: 0.042 local terms energy: -925.815158 where: bonds (distance) C4'-P energy: -151.344 bonds (distance) P-C4' energy: -189.102 flat angles C4'-P-C4' energy: -176.739 flat angles P-C4'-P energy: -131.290 tors. eta vs tors. theta energy: -277.340 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2713.018414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.018414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.168454 (E_RNA) where: Base-Base interactions energy: -1847.102 where: short stacking energy: -733.499 Base-Backbone interact. energy: 0.610 local terms energy: -869.676693 where: bonds (distance) C4'-P energy: -162.799 bonds (distance) P-C4' energy: -174.322 flat angles C4'-P-C4' energy: -187.969 flat angles P-C4'-P energy: -113.545 tors. eta vs tors. theta energy: -231.042 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2521.065755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.065755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.694152 (E_RNA) where: Base-Base interactions energy: -1703.256 where: short stacking energy: -717.372 Base-Backbone interact. energy: -3.569 local terms energy: -819.869302 where: bonds (distance) C4'-P energy: -159.749 bonds (distance) P-C4' energy: -159.019 flat angles C4'-P-C4' energy: -177.449 flat angles P-C4'-P energy: -106.860 tors. eta vs tors. theta energy: -216.793 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2400.111244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.111244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.969443 (E_RNA) where: Base-Base interactions energy: -1620.583 where: short stacking energy: -649.464 Base-Backbone interact. energy: -2.776 local terms energy: -782.610118 where: bonds (distance) C4'-P energy: -150.981 bonds (distance) P-C4' energy: -168.692 flat angles C4'-P-C4' energy: -175.621 flat angles P-C4'-P energy: -100.005 tors. eta vs tors. theta energy: -187.311 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2287.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.033057 (E_RNA) where: Base-Base interactions energy: -1570.782 where: short stacking energy: -654.400 Base-Backbone interact. energy: -1.828 local terms energy: -730.423278 where: bonds (distance) C4'-P energy: -134.497 bonds (distance) P-C4' energy: -134.277 flat angles C4'-P-C4' energy: -141.857 flat angles P-C4'-P energy: -116.829 tors. eta vs tors. theta energy: -202.963 Dist. restrs. and SS energy: 15.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2136.112364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.112364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.818423 (E_RNA) where: Base-Base interactions energy: -1459.999 where: short stacking energy: -573.832 Base-Backbone interact. energy: 2.530 local terms energy: -703.349050 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -148.415 flat angles C4'-P-C4' energy: -148.658 flat angles P-C4'-P energy: -99.132 tors. eta vs tors. theta energy: -167.821 Dist. restrs. and SS energy: 24.706 (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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2044.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.304893 (E_RNA) where: Base-Base interactions energy: -1420.321 where: short stacking energy: -553.626 Base-Backbone interact. energy: 10.513 local terms energy: -651.497147 where: bonds (distance) C4'-P energy: -133.105 bonds (distance) P-C4' energy: -140.985 flat angles C4'-P-C4' energy: -126.682 flat angles P-C4'-P energy: -97.339 tors. eta vs tors. theta energy: -153.386 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -3293.008936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.008936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3296.504340 (E_RNA) where: Base-Base interactions energy: -2292.817 where: short stacking energy: -944.197 Base-Backbone interact. energy: -2.837 local terms energy: -1000.850641 where: bonds (distance) C4'-P energy: -180.770 bonds (distance) P-C4' energy: -185.939 flat angles C4'-P-C4' energy: -207.462 flat angles P-C4'-P energy: -130.225 tors. eta vs tors. theta energy: -296.454 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -3148.446878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.446878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.648309 (E_RNA) where: Base-Base interactions energy: -2180.960 where: short stacking energy: -889.163 Base-Backbone interact. energy: -7.624 local terms energy: -964.064216 where: bonds (distance) C4'-P energy: -167.362 bonds (distance) P-C4' energy: -186.540 flat angles C4'-P-C4' energy: -198.798 flat angles P-C4'-P energy: -133.600 tors. eta vs tors. theta energy: -277.764 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -3015.242607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.242607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.468836 (E_RNA) where: Base-Base interactions energy: -2068.807 where: short stacking energy: -880.207 Base-Backbone interact. energy: 8.252 local terms energy: -957.914154 where: bonds (distance) C4'-P energy: -182.183 bonds (distance) P-C4' energy: -156.482 flat angles C4'-P-C4' energy: -201.370 flat angles P-C4'-P energy: -139.751 tors. eta vs tors. theta energy: -278.129 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2940.156346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.156346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.163133 (E_RNA) where: Base-Base interactions energy: -2001.373 where: short stacking energy: -793.960 Base-Backbone interact. energy: 3.078 local terms energy: -950.868330 where: bonds (distance) C4'-P energy: -174.542 bonds (distance) P-C4' energy: -170.451 flat angles C4'-P-C4' energy: -210.255 flat angles P-C4'-P energy: -137.978 tors. eta vs tors. theta energy: -257.643 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2680.087768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.087768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.771414 (E_RNA) where: Base-Base interactions energy: -1847.600 where: short stacking energy: -769.571 Base-Backbone interact. energy: -1.926 local terms energy: -833.246095 where: bonds (distance) C4'-P energy: -143.890 bonds (distance) P-C4' energy: -165.156 flat angles C4'-P-C4' energy: -184.460 flat angles P-C4'-P energy: -114.002 tors. eta vs tors. theta energy: -225.737 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2603.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.952424 (E_RNA) where: Base-Base interactions energy: -1779.088 where: short stacking energy: -781.334 Base-Backbone interact. energy: -5.668 local terms energy: -824.196938 where: bonds (distance) C4'-P energy: -132.309 bonds (distance) P-C4' energy: -156.922 flat angles C4'-P-C4' energy: -178.759 flat angles P-C4'-P energy: -117.581 tors. eta vs tors. theta energy: -238.627 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2394.839658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.839658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.062142 (E_RNA) where: Base-Base interactions energy: -1679.472 where: short stacking energy: -651.256 Base-Backbone interact. energy: -0.207 local terms energy: -719.383588 where: bonds (distance) C4'-P energy: -121.530 bonds (distance) P-C4' energy: -166.162 flat angles C4'-P-C4' energy: -159.952 flat angles P-C4'-P energy: -89.591 tors. eta vs tors. theta energy: -182.148 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2339.032919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.479365 (E_RNA) where: Base-Base interactions energy: -1564.138 where: short stacking energy: -646.802 Base-Backbone interact. energy: -2.151 local terms energy: -788.189774 where: bonds (distance) C4'-P energy: -163.960 bonds (distance) P-C4' energy: -165.266 flat angles C4'-P-C4' energy: -166.153 flat angles P-C4'-P energy: -105.068 tors. eta vs tors. theta energy: -187.743 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2152.109036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.109036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.271741 (E_RNA) where: Base-Base interactions energy: -1477.595 where: short stacking energy: -595.084 Base-Backbone interact. energy: 0.621 local terms energy: -696.297584 where: bonds (distance) C4'-P energy: -139.676 bonds (distance) P-C4' energy: -134.354 flat angles C4'-P-C4' energy: -151.570 flat angles P-C4'-P energy: -102.443 tors. eta vs tors. theta energy: -168.255 Dist. restrs. and SS energy: 21.163 (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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1980.216890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.216890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.681255 (E_RNA) where: Base-Base interactions energy: -1353.879 where: short stacking energy: -535.936 Base-Backbone interact. energy: -1.537 local terms energy: -652.265016 where: bonds (distance) C4'-P energy: -138.788 bonds (distance) P-C4' energy: -126.211 flat angles C4'-P-C4' energy: -144.868 flat angles P-C4'-P energy: -89.634 tors. eta vs tors. theta energy: -152.764 Dist. restrs. and SS energy: 27.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -3284.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.036362 (E_RNA) where: Base-Base interactions energy: -2305.033 where: short stacking energy: -929.320 Base-Backbone interact. energy: 0.316 local terms energy: -986.319585 where: bonds (distance) C4'-P energy: -176.622 bonds (distance) P-C4' energy: -167.826 flat angles C4'-P-C4' energy: -207.318 flat angles P-C4'-P energy: -144.488 tors. eta vs tors. theta energy: -290.066 Dist. restrs. and SS energy: 6.103 (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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -3150.394381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.394381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.930006 (E_RNA) where: Base-Base interactions energy: -2174.635 where: short stacking energy: -899.897 Base-Backbone interact. energy: 3.668 local terms energy: -982.962885 where: bonds (distance) C4'-P energy: -176.315 bonds (distance) P-C4' energy: -185.385 flat angles C4'-P-C4' energy: -205.726 flat angles P-C4'-P energy: -131.400 tors. eta vs tors. theta energy: -284.137 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2996.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.991937 (E_RNA) where: Base-Base interactions energy: -2037.364 where: short stacking energy: -851.802 Base-Backbone interact. energy: -1.546 local terms energy: -960.081268 where: bonds (distance) C4'-P energy: -186.143 bonds (distance) P-C4' energy: -169.463 flat angles C4'-P-C4' energy: -197.567 flat angles P-C4'-P energy: -136.444 tors. eta vs tors. theta energy: -270.465 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2962.127360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.127360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.120867 (E_RNA) where: Base-Base interactions energy: -2064.408 where: short stacking energy: -836.647 Base-Backbone interact. energy: -1.272 local terms energy: -903.440902 where: bonds (distance) C4'-P energy: -151.471 bonds (distance) P-C4' energy: -166.468 flat angles C4'-P-C4' energy: -189.402 flat angles P-C4'-P energy: -128.103 tors. eta vs tors. theta energy: -267.996 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2730.273506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.273506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.341430 (E_RNA) where: Base-Base interactions energy: -1845.625 where: short stacking energy: -748.606 Base-Backbone interact. energy: 2.390 local terms energy: -892.106378 where: bonds (distance) C4'-P energy: -164.392 bonds (distance) P-C4' energy: -169.766 flat angles C4'-P-C4' energy: -190.509 flat angles P-C4'-P energy: -129.236 tors. eta vs tors. theta energy: -238.203 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2622.370556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.370556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.021999 (E_RNA) where: Base-Base interactions energy: -1775.155 where: short stacking energy: -743.204 Base-Backbone interact. energy: 0.350 local terms energy: -852.216999 where: bonds (distance) C4'-P energy: -164.378 bonds (distance) P-C4' energy: -161.946 flat angles C4'-P-C4' energy: -173.926 flat angles P-C4'-P energy: -133.354 tors. eta vs tors. theta energy: -218.613 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2452.607043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.607043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.276303 (E_RNA) where: Base-Base interactions energy: -1675.000 where: short stacking energy: -692.296 Base-Backbone interact. energy: -2.541 local terms energy: -781.735235 where: bonds (distance) C4'-P energy: -157.836 bonds (distance) P-C4' energy: -158.072 flat angles C4'-P-C4' energy: -170.346 flat angles P-C4'-P energy: -92.371 tors. eta vs tors. theta energy: -203.111 Dist. restrs. and SS energy: 6.669 (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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2243.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.143397 (E_RNA) where: Base-Base interactions energy: -1547.248 where: short stacking energy: -628.450 Base-Backbone interact. energy: 0.836 local terms energy: -716.731716 where: bonds (distance) C4'-P energy: -117.385 bonds (distance) P-C4' energy: -132.950 flat angles C4'-P-C4' energy: -168.520 flat angles P-C4'-P energy: -104.449 tors. eta vs tors. theta energy: -193.428 Dist. restrs. and SS energy: 20.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2162.577437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.577437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.789370 (E_RNA) where: Base-Base interactions energy: -1461.561 where: short stacking energy: -602.510 Base-Backbone interact. energy: -0.342 local terms energy: -714.886446 where: bonds (distance) C4'-P energy: -119.315 bonds (distance) P-C4' energy: -131.959 flat angles C4'-P-C4' energy: -178.369 flat angles P-C4'-P energy: -90.322 tors. eta vs tors. theta energy: -194.922 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2017.090290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.090290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.422347 (E_RNA) where: Base-Base interactions energy: -1356.396 where: short stacking energy: -560.989 Base-Backbone interact. energy: -3.177 local terms energy: -686.848676 where: bonds (distance) C4'-P energy: -119.854 bonds (distance) P-C4' energy: -147.259 flat angles C4'-P-C4' energy: -148.064 flat angles P-C4'-P energy: -115.472 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 29.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -3278.397117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.397117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.141365 (E_RNA) where: Base-Base interactions energy: -2280.807 where: short stacking energy: -930.121 Base-Backbone interact. energy: -5.767 local terms energy: -994.567361 where: bonds (distance) C4'-P energy: -182.625 bonds (distance) P-C4' energy: -172.865 flat angles C4'-P-C4' energy: -200.915 flat angles P-C4'-P energy: -142.419 tors. eta vs tors. theta energy: -295.744 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -3122.584295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.584295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.647798 (E_RNA) where: Base-Base interactions energy: -2130.667 where: short stacking energy: -885.171 Base-Backbone interact. energy: -1.734 local terms energy: -996.246894 where: bonds (distance) C4'-P energy: -178.318 bonds (distance) P-C4' energy: -185.993 flat angles C4'-P-C4' energy: -199.386 flat angles P-C4'-P energy: -147.365 tors. eta vs tors. theta energy: -285.185 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2999.383288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.383288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.310452 (E_RNA) where: Base-Base interactions energy: -2057.774 where: short stacking energy: -856.538 Base-Backbone interact. energy: 0.236 local terms energy: -944.772642 where: bonds (distance) C4'-P energy: -165.560 bonds (distance) P-C4' energy: -181.833 flat angles C4'-P-C4' energy: -200.411 flat angles P-C4'-P energy: -135.580 tors. eta vs tors. theta energy: -261.388 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2916.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.596812 (E_RNA) where: Base-Base interactions energy: -2038.357 where: short stacking energy: -843.441 Base-Backbone interact. energy: -0.799 local terms energy: -884.440741 where: bonds (distance) C4'-P energy: -161.602 bonds (distance) P-C4' energy: -168.513 flat angles C4'-P-C4' energy: -166.364 flat angles P-C4'-P energy: -128.099 tors. eta vs tors. theta energy: -259.862 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2742.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.704125 (E_RNA) where: Base-Base interactions energy: -1903.300 where: short stacking energy: -778.108 Base-Backbone interact. energy: 2.675 local terms energy: -847.079149 where: bonds (distance) C4'-P energy: -156.831 bonds (distance) P-C4' energy: -159.434 flat angles C4'-P-C4' energy: -186.747 flat angles P-C4'-P energy: -105.470 tors. eta vs tors. theta energy: -238.598 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2621.291450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.291450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.150365 (E_RNA) where: Base-Base interactions energy: -1752.401 where: short stacking energy: -730.427 Base-Backbone interact. energy: -2.750 local terms energy: -869.999244 where: bonds (distance) C4'-P energy: -154.013 bonds (distance) P-C4' energy: -160.459 flat angles C4'-P-C4' energy: -199.713 flat angles P-C4'-P energy: -126.471 tors. eta vs tors. theta energy: -229.343 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2431.056196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.056196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.496588 (E_RNA) where: Base-Base interactions energy: -1662.614 where: short stacking energy: -678.802 Base-Backbone interact. energy: 2.157 local terms energy: -776.039329 where: bonds (distance) C4'-P energy: -159.032 bonds (distance) P-C4' energy: -136.155 flat angles C4'-P-C4' energy: -179.848 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -204.837 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2316.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.852509 (E_RNA) where: Base-Base interactions energy: -1562.156 where: short stacking energy: -642.404 Base-Backbone interact. energy: 0.050 local terms energy: -773.746476 where: bonds (distance) C4'-P energy: -152.387 bonds (distance) P-C4' energy: -143.451 flat angles C4'-P-C4' energy: -166.941 flat angles P-C4'-P energy: -103.562 tors. eta vs tors. theta energy: -207.404 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2124.591192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.591192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.501251 (E_RNA) where: Base-Base interactions energy: -1417.200 where: short stacking energy: -561.527 Base-Backbone interact. energy: -1.627 local terms energy: -716.673803 where: bonds (distance) C4'-P energy: -144.667 bonds (distance) P-C4' energy: -142.587 flat angles C4'-P-C4' energy: -160.727 flat angles P-C4'-P energy: -98.546 tors. eta vs tors. theta energy: -170.146 Dist. restrs. and SS energy: 10.910 (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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1968.236225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.236225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.074346 (E_RNA) where: Base-Base interactions energy: -1369.266 where: short stacking energy: -568.524 Base-Backbone interact. energy: -0.215 local terms energy: -623.594021 where: bonds (distance) C4'-P energy: -119.899 bonds (distance) P-C4' energy: -131.454 flat angles C4'-P-C4' energy: -148.224 flat angles P-C4'-P energy: -73.819 tors. eta vs tors. theta energy: -150.197 Dist. restrs. and SS energy: 24.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -3279.721413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.721413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.394598 (E_RNA) where: Base-Base interactions energy: -2300.729 where: short stacking energy: -907.214 Base-Backbone interact. energy: -3.109 local terms energy: -981.556808 where: bonds (distance) C4'-P energy: -175.293 bonds (distance) P-C4' energy: -167.833 flat angles C4'-P-C4' energy: -196.843 flat angles P-C4'-P energy: -151.218 tors. eta vs tors. theta energy: -290.370 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -3141.461639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.461639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.868841 (E_RNA) where: Base-Base interactions energy: -2150.334 where: short stacking energy: -887.892 Base-Backbone interact. energy: -0.733 local terms energy: -995.801843 where: bonds (distance) C4'-P energy: -172.643 bonds (distance) P-C4' energy: -185.779 flat angles C4'-P-C4' energy: -211.556 flat angles P-C4'-P energy: -134.703 tors. eta vs tors. theta energy: -291.120 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2986.182298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.182298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.017405 (E_RNA) where: Base-Base interactions energy: -2046.355 where: short stacking energy: -840.699 Base-Backbone interact. energy: 6.177 local terms energy: -949.839392 where: bonds (distance) C4'-P energy: -180.102 bonds (distance) P-C4' energy: -164.137 flat angles C4'-P-C4' energy: -199.057 flat angles P-C4'-P energy: -142.530 tors. eta vs tors. theta energy: -264.013 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2950.178502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.155470 (E_RNA) where: Base-Base interactions energy: -2047.110 where: short stacking energy: -832.772 Base-Backbone interact. energy: -3.412 local terms energy: -907.633477 where: bonds (distance) C4'-P energy: -156.926 bonds (distance) P-C4' energy: -153.588 flat angles C4'-P-C4' energy: -191.367 flat angles P-C4'-P energy: -136.507 tors. eta vs tors. theta energy: -269.245 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2752.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.570097 (E_RNA) where: Base-Base interactions energy: -1911.201 where: short stacking energy: -771.517 Base-Backbone interact. energy: 1.367 local terms energy: -847.735532 where: bonds (distance) C4'-P energy: -131.080 bonds (distance) P-C4' energy: -161.934 flat angles C4'-P-C4' energy: -187.863 flat angles P-C4'-P energy: -118.180 tors. eta vs tors. theta energy: -248.679 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2642.197386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.197386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.377334 (E_RNA) where: Base-Base interactions energy: -1792.149 where: short stacking energy: -751.117 Base-Backbone interact. energy: -0.245 local terms energy: -852.983800 where: bonds (distance) C4'-P energy: -150.453 bonds (distance) P-C4' energy: -172.460 flat angles C4'-P-C4' energy: -192.882 flat angles P-C4'-P energy: -103.531 tors. eta vs tors. theta energy: -233.659 Dist. restrs. and SS energy: 3.180 (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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2407.760514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.760514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.598110 (E_RNA) where: Base-Base interactions energy: -1647.288 where: short stacking energy: -667.698 Base-Backbone interact. energy: -3.434 local terms energy: -763.875839 where: bonds (distance) C4'-P energy: -153.529 bonds (distance) P-C4' energy: -150.660 flat angles C4'-P-C4' energy: -164.562 flat angles P-C4'-P energy: -109.281 tors. eta vs tors. theta energy: -185.844 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2270.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.318894 (E_RNA) where: Base-Base interactions energy: -1526.996 where: short stacking energy: -645.517 Base-Backbone interact. energy: -0.033 local terms energy: -762.290354 where: bonds (distance) C4'-P energy: -145.904 bonds (distance) P-C4' energy: -145.455 flat angles C4'-P-C4' energy: -166.668 flat angles P-C4'-P energy: -109.421 tors. eta vs tors. theta energy: -194.843 Dist. restrs. and SS energy: 19.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2167.196732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.196732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.876453 (E_RNA) where: Base-Base interactions energy: -1468.459 where: short stacking energy: -575.239 Base-Backbone interact. energy: 3.098 local terms energy: -714.515447 where: bonds (distance) C4'-P energy: -146.820 bonds (distance) P-C4' energy: -129.372 flat angles C4'-P-C4' energy: -153.053 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -189.235 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1933.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.197986 (E_RNA) where: Base-Base interactions energy: -1307.282 where: short stacking energy: -515.114 Base-Backbone interact. energy: -0.785 local terms energy: -645.131320 where: bonds (distance) C4'-P energy: -140.693 bonds (distance) P-C4' energy: -128.616 flat angles C4'-P-C4' energy: -149.772 flat angles P-C4'-P energy: -88.044 tors. eta vs tors. theta energy: -138.006 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -3291.511548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.511548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3294.227819 (E_RNA) where: Base-Base interactions energy: -2303.995 where: short stacking energy: -914.936 Base-Backbone interact. energy: 1.232 local terms energy: -991.464140 where: bonds (distance) C4'-P energy: -174.324 bonds (distance) P-C4' energy: -183.040 flat angles C4'-P-C4' energy: -213.891 flat angles P-C4'-P energy: -128.099 tors. eta vs tors. theta energy: -292.111 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -3147.406082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.406082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.126324 (E_RNA) where: Base-Base interactions energy: -2150.194 where: short stacking energy: -909.532 Base-Backbone interact. energy: -0.046 local terms energy: -1000.886616 where: bonds (distance) C4'-P energy: -181.367 bonds (distance) P-C4' energy: -185.028 flat angles C4'-P-C4' energy: -197.357 flat angles P-C4'-P energy: -150.909 tors. eta vs tors. theta energy: -286.225 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -3015.192889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.192889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.970426 (E_RNA) where: Base-Base interactions energy: -2064.886 where: short stacking energy: -873.717 Base-Backbone interact. energy: -0.175 local terms energy: -952.909393 where: bonds (distance) C4'-P energy: -165.210 bonds (distance) P-C4' energy: -173.818 flat angles C4'-P-C4' energy: -198.265 flat angles P-C4'-P energy: -132.975 tors. eta vs tors. theta energy: -282.642 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2908.149425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.149425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.258204 (E_RNA) where: Base-Base interactions energy: -2015.723 where: short stacking energy: -813.346 Base-Backbone interact. energy: -2.411 local terms energy: -894.124520 where: bonds (distance) C4'-P energy: -150.948 bonds (distance) P-C4' energy: -161.706 flat angles C4'-P-C4' energy: -191.154 flat angles P-C4'-P energy: -118.959 tors. eta vs tors. theta energy: -271.358 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2823.224999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.224999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.925143 (E_RNA) where: Base-Base interactions energy: -1948.200 where: short stacking energy: -795.659 Base-Backbone interact. energy: -0.151 local terms energy: -878.573770 where: bonds (distance) C4'-P energy: -151.938 bonds (distance) P-C4' energy: -168.201 flat angles C4'-P-C4' energy: -195.045 flat angles P-C4'-P energy: -109.192 tors. eta vs tors. theta energy: -254.198 Dist. restrs. and SS energy: 3.700 (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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2551.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.546343 (E_RNA) where: Base-Base interactions energy: -1738.576 where: short stacking energy: -722.614 Base-Backbone interact. energy: 0.833 local terms energy: -817.803484 where: bonds (distance) C4'-P energy: -139.133 bonds (distance) P-C4' energy: -159.678 flat angles C4'-P-C4' energy: -171.382 flat angles P-C4'-P energy: -124.242 tors. eta vs tors. theta energy: -223.368 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2375.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.795813 (E_RNA) where: Base-Base interactions energy: -1600.966 where: short stacking energy: -659.888 Base-Backbone interact. energy: 1.030 local terms energy: -783.860126 where: bonds (distance) C4'-P energy: -136.881 bonds (distance) P-C4' energy: -165.232 flat angles C4'-P-C4' energy: -170.362 flat angles P-C4'-P energy: -120.393 tors. eta vs tors. theta energy: -190.991 Dist. restrs. and SS energy: 8.053 (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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2225.954458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.954458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.656407 (E_RNA) where: Base-Base interactions energy: -1530.237 where: short stacking energy: -639.223 Base-Backbone interact. energy: -2.247 local terms energy: -708.171981 where: bonds (distance) C4'-P energy: -129.430 bonds (distance) P-C4' energy: -149.072 flat angles C4'-P-C4' energy: -159.200 flat angles P-C4'-P energy: -91.691 tors. eta vs tors. theta energy: -178.779 Dist. restrs. and SS energy: 14.702 (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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2109.268150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.268150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.781900 (E_RNA) where: Base-Base interactions energy: -1472.795 where: short stacking energy: -605.480 Base-Backbone interact. energy: 1.571 local terms energy: -652.557557 where: bonds (distance) C4'-P energy: -136.456 bonds (distance) P-C4' energy: -134.305 flat angles C4'-P-C4' energy: -143.883 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -154.408 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1966.571522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.571522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.514235 (E_RNA) where: Base-Base interactions energy: -1330.083 where: short stacking energy: -545.499 Base-Backbone interact. energy: -1.998 local terms energy: -666.433285 where: bonds (distance) C4'-P energy: -115.937 bonds (distance) P-C4' energy: -136.894 flat angles C4'-P-C4' energy: -161.845 flat angles P-C4'-P energy: -99.186 tors. eta vs tors. theta energy: -152.571 Dist. restrs. and SS energy: 31.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -3285.125583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.125583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.063811 (E_RNA) where: Base-Base interactions energy: -2285.262 where: short stacking energy: -916.420 Base-Backbone interact. energy: -1.916 local terms energy: -1001.886046 where: bonds (distance) C4'-P energy: -175.946 bonds (distance) P-C4' energy: -190.907 flat angles C4'-P-C4' energy: -213.174 flat angles P-C4'-P energy: -127.861 tors. eta vs tors. theta energy: -293.999 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -3121.178500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.178500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.126790 (E_RNA) where: Base-Base interactions energy: -2137.806 where: short stacking energy: -869.760 Base-Backbone interact. energy: -7.911 local terms energy: -979.410572 where: bonds (distance) C4'-P energy: -168.154 bonds (distance) P-C4' energy: -185.848 flat angles C4'-P-C4' energy: -194.343 flat angles P-C4'-P energy: -145.398 tors. eta vs tors. theta energy: -285.667 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2998.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.830017 (E_RNA) where: Base-Base interactions energy: -2046.730 where: short stacking energy: -850.957 Base-Backbone interact. energy: -0.777 local terms energy: -956.323965 where: bonds (distance) C4'-P energy: -156.312 bonds (distance) P-C4' energy: -177.797 flat angles C4'-P-C4' energy: -211.281 flat angles P-C4'-P energy: -142.714 tors. eta vs tors. theta energy: -268.220 Dist. restrs. and SS energy: 5.419 (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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2935.114297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.114297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.663716 (E_RNA) where: Base-Base interactions energy: -2022.145 where: short stacking energy: -808.002 Base-Backbone interact. energy: -1.061 local terms energy: -915.457671 where: bonds (distance) C4'-P energy: -152.572 bonds (distance) P-C4' energy: -171.722 flat angles C4'-P-C4' energy: -199.389 flat angles P-C4'-P energy: -130.640 tors. eta vs tors. theta energy: -261.135 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2739.497217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.497217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.038767 (E_RNA) where: Base-Base interactions energy: -1876.810 where: short stacking energy: -781.721 Base-Backbone interact. energy: 3.866 local terms energy: -871.094568 where: bonds (distance) C4'-P energy: -166.468 bonds (distance) P-C4' energy: -149.286 flat angles C4'-P-C4' energy: -196.356 flat angles P-C4'-P energy: -120.359 tors. eta vs tors. theta energy: -238.625 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2564.809408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.809408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.746425 (E_RNA) where: Base-Base interactions energy: -1740.748 where: short stacking energy: -731.693 Base-Backbone interact. energy: 1.793 local terms energy: -830.791213 where: bonds (distance) C4'-P energy: -172.531 bonds (distance) P-C4' energy: -172.497 flat angles C4'-P-C4' energy: -165.817 flat angles P-C4'-P energy: -102.370 tors. eta vs tors. theta energy: -217.578 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2406.260516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.260516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.423175 (E_RNA) where: Base-Base interactions energy: -1641.311 where: short stacking energy: -659.860 Base-Backbone interact. energy: -1.759 local terms energy: -770.353470 where: bonds (distance) C4'-P energy: -145.656 bonds (distance) P-C4' energy: -158.608 flat angles C4'-P-C4' energy: -168.194 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -187.748 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2248.612191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.612191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.198578 (E_RNA) where: Base-Base interactions energy: -1526.034 where: short stacking energy: -629.706 Base-Backbone interact. energy: 9.449 local terms energy: -745.613620 where: bonds (distance) C4'-P energy: -159.852 bonds (distance) P-C4' energy: -142.870 flat angles C4'-P-C4' energy: -146.365 flat angles P-C4'-P energy: -98.699 tors. eta vs tors. theta energy: -197.828 Dist. restrs. and SS energy: 13.586 (S_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: 337 Temperature: 1.300000 Total energy: -2148.080854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.080854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.811571 (E_RNA) where: Base-Base interactions energy: -1432.566 where: short stacking energy: -579.961 Base-Backbone interact. energy: 0.156 local terms energy: -728.401420 where: bonds (distance) C4'-P energy: -161.765 bonds (distance) P-C4' energy: -163.653 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -93.455 tors. eta vs tors. theta energy: -155.745 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1987.034076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.034076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.322906 (E_RNA) where: Base-Base interactions energy: -1296.545 where: short stacking energy: -499.973 Base-Backbone interact. energy: 2.865 local terms energy: -718.643191 where: bonds (distance) C4'-P energy: -162.139 bonds (distance) P-C4' energy: -157.628 flat angles C4'-P-C4' energy: -148.552 flat angles P-C4'-P energy: -101.308 tors. eta vs tors. theta energy: -149.017 Dist. restrs. and SS energy: 25.289 (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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3289.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.713590 (E_RNA) where: Base-Base interactions energy: -2283.099 where: short stacking energy: -892.976 Base-Backbone interact. energy: 1.200 local terms energy: -1010.814889 where: bonds (distance) C4'-P energy: -176.015 bonds (distance) P-C4' energy: -176.734 flat angles C4'-P-C4' energy: -210.978 flat angles P-C4'-P energy: -147.216 tors. eta vs tors. theta energy: -299.873 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -3133.190085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.190085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.574689 (E_RNA) where: Base-Base interactions energy: -2170.361 where: short stacking energy: -895.101 Base-Backbone interact. energy: -3.269 local terms energy: -962.944874 where: bonds (distance) C4'-P energy: -173.933 bonds (distance) P-C4' energy: -182.947 flat angles C4'-P-C4' energy: -193.901 flat angles P-C4'-P energy: -133.353 tors. eta vs tors. theta energy: -278.812 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -3047.846584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.846584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.687422 (E_RNA) where: Base-Base interactions energy: -2049.401 where: short stacking energy: -854.805 Base-Backbone interact. energy: -7.967 local terms energy: -993.319087 where: bonds (distance) C4'-P energy: -171.824 bonds (distance) P-C4' energy: -187.233 flat angles C4'-P-C4' energy: -215.275 flat angles P-C4'-P energy: -134.968 tors. eta vs tors. theta energy: -284.019 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2914.342884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.342884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.048455 (E_RNA) where: Base-Base interactions energy: -1985.899 where: short stacking energy: -786.670 Base-Backbone interact. energy: -3.740 local terms energy: -928.410152 where: bonds (distance) C4'-P energy: -165.517 bonds (distance) P-C4' energy: -176.696 flat angles C4'-P-C4' energy: -200.932 flat angles P-C4'-P energy: -123.331 tors. eta vs tors. theta energy: -261.934 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2749.908245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.908245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.763206 (E_RNA) where: Base-Base interactions energy: -1879.276 where: short stacking energy: -780.077 Base-Backbone interact. energy: -0.735 local terms energy: -873.751893 where: bonds (distance) C4'-P energy: -166.519 bonds (distance) P-C4' energy: -174.846 flat angles C4'-P-C4' energy: -182.081 flat angles P-C4'-P energy: -104.449 tors. eta vs tors. theta energy: -245.857 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2544.350397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.864841 (E_RNA) where: Base-Base interactions energy: -1719.608 where: short stacking energy: -706.155 Base-Backbone interact. energy: -1.555 local terms energy: -827.702187 where: bonds (distance) C4'-P energy: -166.484 bonds (distance) P-C4' energy: -163.727 flat angles C4'-P-C4' energy: -182.711 flat angles P-C4'-P energy: -104.300 tors. eta vs tors. theta energy: -210.480 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2450.684432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.684432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.541263 (E_RNA) where: Base-Base interactions energy: -1703.898 where: short stacking energy: -689.808 Base-Backbone interact. energy: 1.265 local terms energy: -754.908035 where: bonds (distance) C4'-P energy: -131.329 bonds (distance) P-C4' energy: -163.548 flat angles C4'-P-C4' energy: -168.196 flat angles P-C4'-P energy: -90.268 tors. eta vs tors. theta energy: -201.567 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2277.269287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.269287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.894276 (E_RNA) where: Base-Base interactions energy: -1545.009 where: short stacking energy: -618.949 Base-Backbone interact. energy: -0.690 local terms energy: -745.195547 where: bonds (distance) C4'-P energy: -155.844 bonds (distance) P-C4' energy: -128.311 flat angles C4'-P-C4' energy: -159.584 flat angles P-C4'-P energy: -115.492 tors. eta vs tors. theta energy: -185.965 Dist. restrs. and SS energy: 13.625 (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: 338 Temperature: 1.300000 Total energy: -2128.019878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.019878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.468480 (E_RNA) where: Base-Base interactions energy: -1446.927 where: short stacking energy: -556.681 Base-Backbone interact. energy: -0.726 local terms energy: -700.815478 where: bonds (distance) C4'-P energy: -152.534 bonds (distance) P-C4' energy: -160.783 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -94.454 tors. eta vs tors. theta energy: -147.181 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1952.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.323863 (E_RNA) where: Base-Base interactions energy: -1297.855 where: short stacking energy: -522.034 Base-Backbone interact. energy: -3.733 local terms energy: -669.735248 where: bonds (distance) C4'-P energy: -146.254 bonds (distance) P-C4' energy: -128.208 flat angles C4'-P-C4' energy: -160.686 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -155.676 Dist. restrs. and SS energy: 18.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -3280.274264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.347620 (E_RNA) where: Base-Base interactions energy: -2264.075 where: short stacking energy: -913.170 Base-Backbone interact. energy: -1.566 local terms energy: -1017.706745 where: bonds (distance) C4'-P energy: -183.849 bonds (distance) P-C4' energy: -182.076 flat angles C4'-P-C4' energy: -216.245 flat angles P-C4'-P energy: -148.226 tors. eta vs tors. theta energy: -287.310 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -3079.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.127794 (E_RNA) where: Base-Base interactions energy: -2096.567 where: short stacking energy: -897.069 Base-Backbone interact. energy: -6.121 local terms energy: -979.439770 where: bonds (distance) C4'-P energy: -177.784 bonds (distance) P-C4' energy: -176.503 flat angles C4'-P-C4' energy: -211.559 flat angles P-C4'-P energy: -137.123 tors. eta vs tors. theta energy: -276.471 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -3023.742606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.742606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.366682 (E_RNA) where: Base-Base interactions energy: -2122.893 where: short stacking energy: -827.189 Base-Backbone interact. energy: 1.703 local terms energy: -907.176735 where: bonds (distance) C4'-P energy: -164.918 bonds (distance) P-C4' energy: -163.582 flat angles C4'-P-C4' energy: -186.378 flat angles P-C4'-P energy: -123.705 tors. eta vs tors. theta energy: -268.594 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2914.431757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.431757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.231019 (E_RNA) where: Base-Base interactions energy: -2030.589 where: short stacking energy: -796.981 Base-Backbone interact. energy: 2.070 local terms energy: -889.712469 where: bonds (distance) C4'-P energy: -160.147 bonds (distance) P-C4' energy: -164.964 flat angles C4'-P-C4' energy: -190.070 flat angles P-C4'-P energy: -126.144 tors. eta vs tors. theta energy: -248.387 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2754.109822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.109822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.570368 (E_RNA) where: Base-Base interactions energy: -1871.599 where: short stacking energy: -791.813 Base-Backbone interact. energy: -2.872 local terms energy: -885.099129 where: bonds (distance) C4'-P energy: -146.097 bonds (distance) P-C4' energy: -185.485 flat angles C4'-P-C4' energy: -179.423 flat angles P-C4'-P energy: -116.491 tors. eta vs tors. theta energy: -257.603 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2597.039119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.039119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.299996 (E_RNA) where: Base-Base interactions energy: -1746.280 where: short stacking energy: -744.255 Base-Backbone interact. energy: -0.575 local terms energy: -855.444947 where: bonds (distance) C4'-P energy: -163.719 bonds (distance) P-C4' energy: -143.691 flat angles C4'-P-C4' energy: -190.408 flat angles P-C4'-P energy: -121.955 tors. eta vs tors. theta energy: -235.673 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2458.213824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.213824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.071209 (E_RNA) where: Base-Base interactions energy: -1631.770 where: short stacking energy: -678.866 Base-Backbone interact. energy: -4.299 local terms energy: -828.001293 where: bonds (distance) C4'-P energy: -161.390 bonds (distance) P-C4' energy: -169.470 flat angles C4'-P-C4' energy: -174.187 flat angles P-C4'-P energy: -111.145 tors. eta vs tors. theta energy: -211.810 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2275.055832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.055832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.249870 (E_RNA) where: Base-Base interactions energy: -1517.939 where: short stacking energy: -623.378 Base-Backbone interact. energy: 1.487 local terms energy: -775.797693 where: bonds (distance) C4'-P energy: -156.458 bonds (distance) P-C4' energy: -158.672 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -202.673 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2049.697742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.697742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.608352 (E_RNA) where: Base-Base interactions energy: -1380.506 where: short stacking energy: -541.016 Base-Backbone interact. energy: 5.040 local terms energy: -692.142888 where: bonds (distance) C4'-P energy: -159.147 bonds (distance) P-C4' energy: -140.179 flat angles C4'-P-C4' energy: -151.204 flat angles P-C4'-P energy: -91.406 tors. eta vs tors. theta energy: -150.207 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1973.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.883701 (E_RNA) where: Base-Base interactions energy: -1317.748 where: short stacking energy: -542.828 Base-Backbone interact. energy: 2.453 local terms energy: -684.588405 where: bonds (distance) C4'-P energy: -131.513 bonds (distance) P-C4' energy: -138.470 flat angles C4'-P-C4' energy: -148.097 flat angles P-C4'-P energy: -97.680 tors. eta vs tors. theta energy: -168.829 Dist. restrs. and SS energy: 26.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -3280.130745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.130745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.424175 (E_RNA) where: Base-Base interactions energy: -2305.826 where: short stacking energy: -910.258 Base-Backbone interact. energy: -0.772 local terms energy: -978.825374 where: bonds (distance) C4'-P energy: -165.434 bonds (distance) P-C4' energy: -184.482 flat angles C4'-P-C4' energy: -206.224 flat angles P-C4'-P energy: -128.482 tors. eta vs tors. theta energy: -294.202 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -3089.490190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.299393 (E_RNA) where: Base-Base interactions energy: -2132.600 where: short stacking energy: -878.871 Base-Backbone interact. energy: 2.522 local terms energy: -964.221334 where: bonds (distance) C4'-P energy: -171.082 bonds (distance) P-C4' energy: -170.543 flat angles C4'-P-C4' energy: -214.881 flat angles P-C4'-P energy: -137.467 tors. eta vs tors. theta energy: -270.248 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -3018.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.175406 (E_RNA) where: Base-Base interactions energy: -2069.559 where: short stacking energy: -847.896 Base-Backbone interact. energy: -0.884 local terms energy: -952.732206 where: bonds (distance) C4'-P energy: -189.532 bonds (distance) P-C4' energy: -154.352 flat angles C4'-P-C4' energy: -207.567 flat angles P-C4'-P energy: -139.616 tors. eta vs tors. theta energy: -261.665 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2912.716660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.716660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.274561 (E_RNA) where: Base-Base interactions energy: -2008.288 where: short stacking energy: -814.411 Base-Backbone interact. energy: 5.653 local terms energy: -916.640219 where: bonds (distance) C4'-P energy: -169.619 bonds (distance) P-C4' energy: -166.185 flat angles C4'-P-C4' energy: -197.619 flat angles P-C4'-P energy: -119.999 tors. eta vs tors. theta energy: -263.219 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2730.779944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.779944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.965552 (E_RNA) where: Base-Base interactions energy: -1851.476 where: short stacking energy: -774.533 Base-Backbone interact. energy: 2.231 local terms energy: -884.720991 where: bonds (distance) C4'-P energy: -161.060 bonds (distance) P-C4' energy: -162.869 flat angles C4'-P-C4' energy: -178.644 flat angles P-C4'-P energy: -134.620 tors. eta vs tors. theta energy: -247.528 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2557.365768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.365768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.112972 (E_RNA) where: Base-Base interactions energy: -1725.719 where: short stacking energy: -717.755 Base-Backbone interact. energy: -1.154 local terms energy: -835.240147 where: bonds (distance) C4'-P energy: -145.842 bonds (distance) P-C4' energy: -161.545 flat angles C4'-P-C4' energy: -180.513 flat angles P-C4'-P energy: -111.026 tors. eta vs tors. theta energy: -236.314 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2423.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.926459 (E_RNA) where: Base-Base interactions energy: -1622.100 where: short stacking energy: -693.673 Base-Backbone interact. energy: -4.098 local terms energy: -804.728376 where: bonds (distance) C4'-P energy: -162.393 bonds (distance) P-C4' energy: -153.808 flat angles C4'-P-C4' energy: -183.556 flat angles P-C4'-P energy: -106.321 tors. eta vs tors. theta energy: -198.651 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2308.303679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.303679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.076830 (E_RNA) where: Base-Base interactions energy: -1544.543 where: short stacking energy: -637.539 Base-Backbone interact. energy: -3.664 local terms energy: -778.869919 where: bonds (distance) C4'-P energy: -143.416 bonds (distance) P-C4' energy: -164.319 flat angles C4'-P-C4' energy: -170.426 flat angles P-C4'-P energy: -118.186 tors. eta vs tors. theta energy: -182.524 Dist. restrs. and SS energy: 18.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2083.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.455965 (E_RNA) where: Base-Base interactions energy: -1439.997 where: short stacking energy: -589.737 Base-Backbone interact. energy: 3.411 local terms energy: -671.870348 where: bonds (distance) C4'-P energy: -159.843 bonds (distance) P-C4' energy: -152.861 flat angles C4'-P-C4' energy: -123.445 flat angles P-C4'-P energy: -72.393 tors. eta vs tors. theta energy: -163.329 Dist. restrs. and SS energy: 24.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1995.730364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.730364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.760658 (E_RNA) where: Base-Base interactions energy: -1329.049 where: short stacking energy: -516.564 Base-Backbone interact. energy: 0.604 local terms energy: -688.315454 where: bonds (distance) C4'-P energy: -138.281 bonds (distance) P-C4' energy: -127.000 flat angles C4'-P-C4' energy: -169.605 flat angles P-C4'-P energy: -105.772 tors. eta vs tors. theta energy: -147.658 Dist. restrs. and SS energy: 21.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -3300.265956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.265956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3305.542466 (E_RNA) where: Base-Base interactions energy: -2305.662 where: short stacking energy: -911.496 Base-Backbone interact. energy: -0.643 local terms energy: -999.237151 where: bonds (distance) C4'-P energy: -174.926 bonds (distance) P-C4' energy: -189.119 flat angles C4'-P-C4' energy: -221.832 flat angles P-C4'-P energy: -125.830 tors. eta vs tors. theta energy: -287.530 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -3095.035255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.770065 (E_RNA) where: Base-Base interactions energy: -2122.839 where: short stacking energy: -900.306 Base-Backbone interact. energy: -6.433 local terms energy: -971.498005 where: bonds (distance) C4'-P energy: -168.568 bonds (distance) P-C4' energy: -170.380 flat angles C4'-P-C4' energy: -210.006 flat angles P-C4'-P energy: -128.677 tors. eta vs tors. theta energy: -293.867 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -3049.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.505039 (E_RNA) where: Base-Base interactions energy: -2111.709 where: short stacking energy: -867.418 Base-Backbone interact. energy: -0.637 local terms energy: -942.158444 where: bonds (distance) C4'-P energy: -150.498 bonds (distance) P-C4' energy: -186.254 flat angles C4'-P-C4' energy: -191.077 flat angles P-C4'-P energy: -139.938 tors. eta vs tors. theta energy: -274.391 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2943.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.404932 (E_RNA) where: Base-Base interactions energy: -2028.568 where: short stacking energy: -820.043 Base-Backbone interact. energy: -2.596 local terms energy: -920.240785 where: bonds (distance) C4'-P energy: -185.354 bonds (distance) P-C4' energy: -159.958 flat angles C4'-P-C4' energy: -201.761 flat angles P-C4'-P energy: -116.972 tors. eta vs tors. theta energy: -256.195 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2707.688967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.688967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.521329 (E_RNA) where: Base-Base interactions energy: -1860.712 where: short stacking energy: -760.602 Base-Backbone interact. energy: -2.355 local terms energy: -852.454664 where: bonds (distance) C4'-P energy: -152.135 bonds (distance) P-C4' energy: -159.509 flat angles C4'-P-C4' energy: -179.787 flat angles P-C4'-P energy: -128.156 tors. eta vs tors. theta energy: -232.868 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2565.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.438418 (E_RNA) where: Base-Base interactions energy: -1699.885 where: short stacking energy: -721.382 Base-Backbone interact. energy: 0.494 local terms energy: -870.047144 where: bonds (distance) C4'-P energy: -161.614 bonds (distance) P-C4' energy: -173.697 flat angles C4'-P-C4' energy: -173.585 flat angles P-C4'-P energy: -140.886 tors. eta vs tors. theta energy: -220.265 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2421.679287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.679287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.086987 (E_RNA) where: Base-Base interactions energy: -1649.940 where: short stacking energy: -700.378 Base-Backbone interact. energy: -2.769 local terms energy: -776.377343 where: bonds (distance) C4'-P energy: -148.830 bonds (distance) P-C4' energy: -152.085 flat angles C4'-P-C4' energy: -167.957 flat angles P-C4'-P energy: -104.692 tors. eta vs tors. theta energy: -202.813 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2319.158576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.158576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.466333 (E_RNA) where: Base-Base interactions energy: -1583.993 where: short stacking energy: -649.371 Base-Backbone interact. energy: 1.367 local terms energy: -748.840037 where: bonds (distance) C4'-P energy: -128.617 bonds (distance) P-C4' energy: -145.443 flat angles C4'-P-C4' energy: -165.210 flat angles P-C4'-P energy: -116.999 tors. eta vs tors. theta energy: -192.571 Dist. restrs. and SS energy: 12.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2128.017285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.017285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.608369 (E_RNA) where: Base-Base interactions energy: -1495.037 where: short stacking energy: -609.681 Base-Backbone interact. energy: 7.780 local terms energy: -668.351183 where: bonds (distance) C4'-P energy: -139.461 bonds (distance) P-C4' energy: -123.780 flat angles C4'-P-C4' energy: -163.098 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -163.485 Dist. restrs. and SS energy: 27.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2027.873331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.873331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.840814 (E_RNA) where: Base-Base interactions energy: -1414.175 where: short stacking energy: -553.534 Base-Backbone interact. energy: -0.439 local terms energy: -628.226231 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -114.826 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -89.334 tors. eta vs tors. theta energy: -147.740 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3261.925811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.925811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.442683 (E_RNA) where: Base-Base interactions energy: -2305.766 where: short stacking energy: -903.006 Base-Backbone interact. energy: -5.683 local terms energy: -954.993890 where: bonds (distance) C4'-P energy: -155.294 bonds (distance) P-C4' energy: -169.687 flat angles C4'-P-C4' energy: -199.392 flat angles P-C4'-P energy: -151.559 tors. eta vs tors. theta energy: -279.062 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -3110.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.513452 (E_RNA) where: Base-Base interactions energy: -2156.174 where: short stacking energy: -926.479 Base-Backbone interact. energy: -3.830 local terms energy: -955.509186 where: bonds (distance) C4'-P energy: -150.460 bonds (distance) P-C4' energy: -164.606 flat angles C4'-P-C4' energy: -217.237 flat angles P-C4'-P energy: -139.149 tors. eta vs tors. theta energy: -284.057 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -3060.943339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.943339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.746017 (E_RNA) where: Base-Base interactions energy: -2090.601 where: short stacking energy: -882.210 Base-Backbone interact. energy: -5.347 local terms energy: -967.797474 where: bonds (distance) C4'-P energy: -168.142 bonds (distance) P-C4' energy: -187.676 flat angles C4'-P-C4' energy: -205.231 flat angles P-C4'-P energy: -134.871 tors. eta vs tors. theta energy: -271.878 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2928.790818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.790818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.401623 (E_RNA) where: Base-Base interactions energy: -2042.880 where: short stacking energy: -828.840 Base-Backbone interact. energy: -2.805 local terms energy: -886.717220 where: bonds (distance) C4'-P energy: -158.293 bonds (distance) P-C4' energy: -163.863 flat angles C4'-P-C4' energy: -190.717 flat angles P-C4'-P energy: -117.308 tors. eta vs tors. theta energy: -256.537 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2708.102181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.102181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.834171 (E_RNA) where: Base-Base interactions energy: -1860.551 where: short stacking energy: -772.012 Base-Backbone interact. energy: 1.526 local terms energy: -855.809106 where: bonds (distance) C4'-P energy: -160.034 bonds (distance) P-C4' energy: -156.721 flat angles C4'-P-C4' energy: -197.254 flat angles P-C4'-P energy: -116.786 tors. eta vs tors. theta energy: -225.014 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2532.075738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.075738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.325204 (E_RNA) where: Base-Base interactions energy: -1720.216 where: short stacking energy: -735.837 Base-Backbone interact. energy: -1.901 local terms energy: -818.208488 where: bonds (distance) C4'-P energy: -174.856 bonds (distance) P-C4' energy: -151.178 flat angles C4'-P-C4' energy: -175.145 flat angles P-C4'-P energy: -105.630 tors. eta vs tors. theta energy: -211.400 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2465.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.691628 (E_RNA) where: Base-Base interactions energy: -1662.856 where: short stacking energy: -686.906 Base-Backbone interact. energy: 0.242 local terms energy: -811.077154 where: bonds (distance) C4'-P energy: -163.790 bonds (distance) P-C4' energy: -141.784 flat angles C4'-P-C4' energy: -182.462 flat angles P-C4'-P energy: -110.152 tors. eta vs tors. theta energy: -212.890 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2228.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.408992 (E_RNA) where: Base-Base interactions energy: -1527.583 where: short stacking energy: -625.773 Base-Backbone interact. energy: 2.417 local terms energy: -722.243843 where: bonds (distance) C4'-P energy: -127.700 bonds (distance) P-C4' energy: -168.047 flat angles C4'-P-C4' energy: -161.394 flat angles P-C4'-P energy: -102.809 tors. eta vs tors. theta energy: -162.293 Dist. restrs. and SS energy: 19.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2083.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.920823 (E_RNA) where: Base-Base interactions energy: -1416.779 where: short stacking energy: -542.934 Base-Backbone interact. energy: 5.735 local terms energy: -693.875947 where: bonds (distance) C4'-P energy: -135.196 bonds (distance) P-C4' energy: -131.938 flat angles C4'-P-C4' energy: -149.870 flat angles P-C4'-P energy: -117.233 tors. eta vs tors. theta energy: -159.639 Dist. restrs. and SS energy: 21.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -2050.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.630756 (E_RNA) where: Base-Base interactions energy: -1401.929 where: short stacking energy: -542.627 Base-Backbone interact. energy: -0.054 local terms energy: -674.648160 where: bonds (distance) C4'-P energy: -133.982 bonds (distance) P-C4' energy: -131.531 flat angles C4'-P-C4' energy: -149.378 flat angles P-C4'-P energy: -112.399 tors. eta vs tors. theta energy: -147.359 Dist. restrs. and SS energy: 26.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -3308.711090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.711090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3311.485111 (E_RNA) where: Base-Base interactions energy: -2305.467 where: short stacking energy: -931.846 Base-Backbone interact. energy: 5.004 local terms energy: -1011.021909 where: bonds (distance) C4'-P energy: -188.036 bonds (distance) P-C4' energy: -185.146 flat angles C4'-P-C4' energy: -215.853 flat angles P-C4'-P energy: -129.516 tors. eta vs tors. theta energy: -292.470 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -3119.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.821670 (E_RNA) where: Base-Base interactions energy: -2153.080 where: short stacking energy: -878.041 Base-Backbone interact. energy: -4.493 local terms energy: -966.249530 where: bonds (distance) C4'-P energy: -184.431 bonds (distance) P-C4' energy: -182.934 flat angles C4'-P-C4' energy: -184.074 flat angles P-C4'-P energy: -123.584 tors. eta vs tors. theta energy: -291.226 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -3069.127833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.127833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.759646 (E_RNA) where: Base-Base interactions energy: -2098.798 where: short stacking energy: -880.385 Base-Backbone interact. energy: 1.273 local terms energy: -977.235118 where: bonds (distance) C4'-P energy: -160.613 bonds (distance) P-C4' energy: -181.205 flat angles C4'-P-C4' energy: -202.718 flat angles P-C4'-P energy: -133.555 tors. eta vs tors. theta energy: -299.145 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2900.092893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.092893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.040356 (E_RNA) where: Base-Base interactions energy: -1992.558 where: short stacking energy: -800.429 Base-Backbone interact. energy: -5.422 local terms energy: -908.060382 where: bonds (distance) C4'-P energy: -171.600 bonds (distance) P-C4' energy: -159.656 flat angles C4'-P-C4' energy: -192.133 flat angles P-C4'-P energy: -129.961 tors. eta vs tors. theta energy: -254.710 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2689.691716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.691716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.763748 (E_RNA) where: Base-Base interactions energy: -1856.557 where: short stacking energy: -779.531 Base-Backbone interact. energy: 1.514 local terms energy: -839.720546 where: bonds (distance) C4'-P energy: -156.973 bonds (distance) P-C4' energy: -167.463 flat angles C4'-P-C4' energy: -178.635 flat angles P-C4'-P energy: -118.648 tors. eta vs tors. theta energy: -218.002 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2582.528617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.528617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.778345 (E_RNA) where: Base-Base interactions energy: -1746.361 where: short stacking energy: -744.229 Base-Backbone interact. energy: 2.581 local terms energy: -847.997746 where: bonds (distance) C4'-P energy: -167.794 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -189.246 flat angles P-C4'-P energy: -111.347 tors. eta vs tors. theta energy: -230.039 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2477.675070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.675070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.335653 (E_RNA) where: Base-Base interactions energy: -1682.954 where: short stacking energy: -694.407 Base-Backbone interact. energy: -3.461 local terms energy: -796.920672 where: bonds (distance) C4'-P energy: -143.876 bonds (distance) P-C4' energy: -143.717 flat angles C4'-P-C4' energy: -185.397 flat angles P-C4'-P energy: -105.876 tors. eta vs tors. theta energy: -218.054 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2275.116642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.116642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.874110 (E_RNA) where: Base-Base interactions energy: -1542.598 where: short stacking energy: -621.511 Base-Backbone interact. energy: 1.439 local terms energy: -748.714587 where: bonds (distance) C4'-P energy: -144.997 bonds (distance) P-C4' energy: -161.720 flat angles C4'-P-C4' energy: -161.224 flat angles P-C4'-P energy: -103.979 tors. eta vs tors. theta energy: -176.795 Dist. restrs. and SS energy: 14.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2053.949444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.949444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.379697 (E_RNA) where: Base-Base interactions energy: -1432.926 where: short stacking energy: -553.809 Base-Backbone interact. energy: -2.792 local terms energy: -637.661976 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -139.885 flat angles C4'-P-C4' energy: -132.732 flat angles P-C4'-P energy: -91.672 tors. eta vs tors. theta energy: -148.818 Dist. restrs. and SS energy: 19.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1999.790791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.790791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.788701 (E_RNA) where: Base-Base interactions energy: -1358.195 where: short stacking energy: -544.781 Base-Backbone interact. energy: 4.006 local terms energy: -676.599191 where: bonds (distance) C4'-P energy: -156.835 bonds (distance) P-C4' energy: -130.909 flat angles C4'-P-C4' energy: -152.721 flat angles P-C4'-P energy: -85.604 tors. eta vs tors. theta energy: -150.531 Dist. restrs. and SS energy: 30.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3283.153589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.153589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.837616 (E_RNA) where: Base-Base interactions energy: -2271.241 where: short stacking energy: -931.131 Base-Backbone interact. energy: -2.239 local terms energy: -1013.356655 where: bonds (distance) C4'-P energy: -173.942 bonds (distance) P-C4' energy: -192.972 flat angles C4'-P-C4' energy: -209.351 flat angles P-C4'-P energy: -152.621 tors. eta vs tors. theta energy: -284.471 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -3145.878728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.878728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.585825 (E_RNA) where: Base-Base interactions energy: -2199.876 where: short stacking energy: -899.619 Base-Backbone interact. energy: 2.902 local terms energy: -951.612544 where: bonds (distance) C4'-P energy: -164.409 bonds (distance) P-C4' energy: -161.488 flat angles C4'-P-C4' energy: -203.544 flat angles P-C4'-P energy: -134.800 tors. eta vs tors. theta energy: -287.371 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -3086.903896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.903896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.271734 (E_RNA) where: Base-Base interactions energy: -2123.033 where: short stacking energy: -884.568 Base-Backbone interact. energy: -2.198 local terms energy: -968.040456 where: bonds (distance) C4'-P energy: -162.145 bonds (distance) P-C4' energy: -179.456 flat angles C4'-P-C4' energy: -200.135 flat angles P-C4'-P energy: -142.485 tors. eta vs tors. theta energy: -283.819 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2944.288231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.288231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.601395 (E_RNA) where: Base-Base interactions energy: -2025.160 where: short stacking energy: -818.068 Base-Backbone interact. energy: -0.930 local terms energy: -922.511525 where: bonds (distance) C4'-P energy: -158.703 bonds (distance) P-C4' energy: -165.714 flat angles C4'-P-C4' energy: -199.283 flat angles P-C4'-P energy: -145.419 tors. eta vs tors. theta energy: -253.393 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2709.904931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.904931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.166987 (E_RNA) where: Base-Base interactions energy: -1873.789 where: short stacking energy: -767.251 Base-Backbone interact. energy: -2.280 local terms energy: -837.097657 where: bonds (distance) C4'-P energy: -142.854 bonds (distance) P-C4' energy: -151.954 flat angles C4'-P-C4' energy: -200.849 flat angles P-C4'-P energy: -116.341 tors. eta vs tors. theta energy: -225.100 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2561.454951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.454951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.632892 (E_RNA) where: Base-Base interactions energy: -1748.292 where: short stacking energy: -742.112 Base-Backbone interact. energy: -0.106 local terms energy: -819.234685 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -157.900 flat angles C4'-P-C4' energy: -182.574 flat angles P-C4'-P energy: -118.590 tors. eta vs tors. theta energy: -226.465 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2448.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.878962 (E_RNA) where: Base-Base interactions energy: -1651.204 where: short stacking energy: -693.331 Base-Backbone interact. energy: 0.670 local terms energy: -802.345245 where: bonds (distance) C4'-P energy: -148.731 bonds (distance) P-C4' energy: -156.659 flat angles C4'-P-C4' energy: -168.568 flat angles P-C4'-P energy: -124.955 tors. eta vs tors. theta energy: -203.433 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2206.667070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.490416 (E_RNA) where: Base-Base interactions energy: -1523.650 where: short stacking energy: -587.421 Base-Backbone interact. energy: 3.741 local terms energy: -700.581702 where: bonds (distance) C4'-P energy: -125.546 bonds (distance) P-C4' energy: -134.576 flat angles C4'-P-C4' energy: -163.711 flat angles P-C4'-P energy: -100.145 tors. eta vs tors. theta energy: -176.604 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2081.414773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.414773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.152038 (E_RNA) where: Base-Base interactions energy: -1408.098 where: short stacking energy: -579.365 Base-Backbone interact. energy: 2.141 local terms energy: -706.195115 where: bonds (distance) C4'-P energy: -139.437 bonds (distance) P-C4' energy: -134.461 flat angles C4'-P-C4' energy: -153.765 flat angles P-C4'-P energy: -108.808 tors. eta vs tors. theta energy: -169.724 Dist. restrs. and SS energy: 30.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1952.526850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.526850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.180018 (E_RNA) where: Base-Base interactions energy: -1364.909 where: short stacking energy: -548.354 Base-Backbone interact. energy: -0.834 local terms energy: -610.436671 where: bonds (distance) C4'-P energy: -106.485 bonds (distance) P-C4' energy: -137.689 flat angles C4'-P-C4' energy: -142.875 flat angles P-C4'-P energy: -84.442 tors. eta vs tors. theta energy: -138.945 Dist. restrs. and SS energy: 23.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -3269.155897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3269.155897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.087288 (E_RNA) where: Base-Base interactions energy: -2286.460 where: short stacking energy: -932.680 Base-Backbone interact. energy: -0.589 local terms energy: -984.038487 where: bonds (distance) C4'-P energy: -168.068 bonds (distance) P-C4' energy: -182.924 flat angles C4'-P-C4' energy: -205.464 flat angles P-C4'-P energy: -137.344 tors. eta vs tors. theta energy: -290.238 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -3129.096200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.096200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.567962 (E_RNA) where: Base-Base interactions energy: -2145.955 where: short stacking energy: -892.685 Base-Backbone interact. energy: -6.391 local terms energy: -982.222438 where: bonds (distance) C4'-P energy: -173.891 bonds (distance) P-C4' energy: -175.483 flat angles C4'-P-C4' energy: -212.017 flat angles P-C4'-P energy: -139.875 tors. eta vs tors. theta energy: -280.957 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -3093.762357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.762357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.790664 (E_RNA) where: Base-Base interactions energy: -2119.805 where: short stacking energy: -864.083 Base-Backbone interact. energy: -3.282 local terms energy: -973.704140 where: bonds (distance) C4'-P energy: -147.816 bonds (distance) P-C4' energy: -178.827 flat angles C4'-P-C4' energy: -210.062 flat angles P-C4'-P energy: -145.846 tors. eta vs tors. theta energy: -291.154 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2931.966122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.068411 (E_RNA) where: Base-Base interactions energy: -2017.476 where: short stacking energy: -836.974 Base-Backbone interact. energy: -1.927 local terms energy: -918.665596 where: bonds (distance) C4'-P energy: -171.279 bonds (distance) P-C4' energy: -158.060 flat angles C4'-P-C4' energy: -184.411 flat angles P-C4'-P energy: -144.895 tors. eta vs tors. theta energy: -260.021 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2686.026907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.026907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.608572 (E_RNA) where: Base-Base interactions energy: -1836.900 where: short stacking energy: -784.763 Base-Backbone interact. energy: -2.910 local terms energy: -848.799006 where: bonds (distance) C4'-P energy: -139.109 bonds (distance) P-C4' energy: -163.570 flat angles C4'-P-C4' energy: -200.343 flat angles P-C4'-P energy: -114.480 tors. eta vs tors. theta energy: -231.297 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2645.828915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.828915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.430521 (E_RNA) where: Base-Base interactions energy: -1771.914 where: short stacking energy: -742.273 Base-Backbone interact. energy: -1.673 local terms energy: -875.843759 where: bonds (distance) C4'-P energy: -153.433 bonds (distance) P-C4' energy: -156.629 flat angles C4'-P-C4' energy: -194.415 flat angles P-C4'-P energy: -136.821 tors. eta vs tors. theta energy: -234.546 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2437.553072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.886988 (E_RNA) where: Base-Base interactions energy: -1632.421 where: short stacking energy: -665.436 Base-Backbone interact. energy: 4.327 local terms energy: -814.792407 where: bonds (distance) C4'-P energy: -150.589 bonds (distance) P-C4' energy: -165.060 flat angles C4'-P-C4' energy: -178.569 flat angles P-C4'-P energy: -125.775 tors. eta vs tors. theta energy: -194.799 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2236.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.979254 (E_RNA) where: Base-Base interactions energy: -1515.991 where: short stacking energy: -607.230 Base-Backbone interact. energy: -3.019 local terms energy: -732.969110 where: bonds (distance) C4'-P energy: -136.184 bonds (distance) P-C4' energy: -129.530 flat angles C4'-P-C4' energy: -182.219 flat angles P-C4'-P energy: -120.385 tors. eta vs tors. theta energy: -164.650 Dist. restrs. and SS energy: 15.057 (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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2125.475351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.467126 (E_RNA) where: Base-Base interactions energy: -1411.878 where: short stacking energy: -559.868 Base-Backbone interact. energy: -0.107 local terms energy: -732.482391 where: bonds (distance) C4'-P energy: -139.938 bonds (distance) P-C4' energy: -158.087 flat angles C4'-P-C4' energy: -169.546 flat angles P-C4'-P energy: -94.699 tors. eta vs tors. theta energy: -170.212 Dist. restrs. and SS energy: 18.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1979.924381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.924381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.207400 (E_RNA) where: Base-Base interactions energy: -1342.779 where: short stacking energy: -519.340 Base-Backbone interact. energy: -3.886 local terms energy: -660.542310 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -155.073 flat angles P-C4'-P energy: -95.103 tors. eta vs tors. theta energy: -155.064 Dist. restrs. and SS energy: 27.283 (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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -3300.252378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.252378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3304.055709 (E_RNA) where: Base-Base interactions energy: -2315.969 where: short stacking energy: -942.423 Base-Backbone interact. energy: -0.400 local terms energy: -987.687053 where: bonds (distance) C4'-P energy: -184.490 bonds (distance) P-C4' energy: -170.435 flat angles C4'-P-C4' energy: -214.698 flat angles P-C4'-P energy: -129.103 tors. eta vs tors. theta energy: -288.961 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -3124.599425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.599425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.753085 (E_RNA) where: Base-Base interactions energy: -2137.378 where: short stacking energy: -891.182 Base-Backbone interact. energy: -0.192 local terms energy: -990.183205 where: bonds (distance) C4'-P energy: -164.936 bonds (distance) P-C4' energy: -192.747 flat angles C4'-P-C4' energy: -219.941 flat angles P-C4'-P energy: -126.466 tors. eta vs tors. theta energy: -286.094 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -3096.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.423075 (E_RNA) where: Base-Base interactions energy: -2145.405 where: short stacking energy: -877.268 Base-Backbone interact. energy: -4.571 local terms energy: -950.446699 where: bonds (distance) C4'-P energy: -146.066 bonds (distance) P-C4' energy: -182.006 flat angles C4'-P-C4' energy: -201.641 flat angles P-C4'-P energy: -132.836 tors. eta vs tors. theta energy: -287.898 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2898.233140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.233140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.310581 (E_RNA) where: Base-Base interactions energy: -2001.746 where: short stacking energy: -802.342 Base-Backbone interact. energy: -4.479 local terms energy: -896.085693 where: bonds (distance) C4'-P energy: -170.180 bonds (distance) P-C4' energy: -171.015 flat angles C4'-P-C4' energy: -186.733 flat angles P-C4'-P energy: -118.417 tors. eta vs tors. theta energy: -249.740 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2685.848260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.848260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.126853 (E_RNA) where: Base-Base interactions energy: -1799.331 where: short stacking energy: -759.341 Base-Backbone interact. energy: -3.929 local terms energy: -886.866946 where: bonds (distance) C4'-P energy: -154.701 bonds (distance) P-C4' energy: -177.958 flat angles C4'-P-C4' energy: -175.952 flat angles P-C4'-P energy: -127.827 tors. eta vs tors. theta energy: -250.429 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2636.259943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.259943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.510386 (E_RNA) where: Base-Base interactions energy: -1798.540 where: short stacking energy: -715.791 Base-Backbone interact. energy: 0.557 local terms energy: -842.527653 where: bonds (distance) C4'-P energy: -169.417 bonds (distance) P-C4' energy: -155.175 flat angles C4'-P-C4' energy: -176.783 flat angles P-C4'-P energy: -117.561 tors. eta vs tors. theta energy: -223.591 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2468.154397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.154397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.572507 (E_RNA) where: Base-Base interactions energy: -1702.997 where: short stacking energy: -686.806 Base-Backbone interact. energy: -3.013 local terms energy: -766.562894 where: bonds (distance) C4'-P energy: -135.258 bonds (distance) P-C4' energy: -142.635 flat angles C4'-P-C4' energy: -166.605 flat angles P-C4'-P energy: -115.568 tors. eta vs tors. theta energy: -206.496 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2198.059500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.059500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.783224 (E_RNA) where: Base-Base interactions energy: -1503.854 where: short stacking energy: -606.590 Base-Backbone interact. energy: -2.156 local terms energy: -713.773953 where: bonds (distance) C4'-P energy: -147.776 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -176.670 flat angles P-C4'-P energy: -85.245 tors. eta vs tors. theta energy: -166.315 Dist. restrs. and SS energy: 21.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2125.282627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.282627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.843430 (E_RNA) where: Base-Base interactions energy: -1456.483 where: short stacking energy: -603.476 Base-Backbone interact. energy: 3.653 local terms energy: -702.014078 where: bonds (distance) C4'-P energy: -133.799 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -141.464 flat angles P-C4'-P energy: -106.345 tors. eta vs tors. theta energy: -176.826 Dist. restrs. and SS energy: 29.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -2005.038295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.038295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.131304 (E_RNA) where: Base-Base interactions energy: -1357.992 where: short stacking energy: -588.094 Base-Backbone interact. energy: -2.964 local terms energy: -662.175461 where: bonds (distance) C4'-P energy: -108.472 bonds (distance) P-C4' energy: -143.314 flat angles C4'-P-C4' energy: -143.120 flat angles P-C4'-P energy: -111.923 tors. eta vs tors. theta energy: -155.346 Dist. restrs. and SS energy: 18.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3310.023103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.023103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3314.746547 (E_RNA) where: Base-Base interactions energy: -2291.601 where: short stacking energy: -918.311 Base-Backbone interact. energy: -1.446 local terms energy: -1021.699975 where: bonds (distance) C4'-P energy: -187.166 bonds (distance) P-C4' energy: -182.013 flat angles C4'-P-C4' energy: -208.180 flat angles P-C4'-P energy: -151.402 tors. eta vs tors. theta energy: -292.939 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -3111.706560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3111.706560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.304955 (E_RNA) where: Base-Base interactions energy: -2128.274 where: short stacking energy: -868.235 Base-Backbone interact. energy: -7.677 local terms energy: -979.354034 where: bonds (distance) C4'-P energy: -168.055 bonds (distance) P-C4' energy: -183.359 flat angles C4'-P-C4' energy: -204.002 flat angles P-C4'-P energy: -139.433 tors. eta vs tors. theta energy: -284.505 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -3053.694047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.694047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.555239 (E_RNA) where: Base-Base interactions energy: -2137.505 where: short stacking energy: -856.320 Base-Backbone interact. energy: -3.057 local terms energy: -915.993120 where: bonds (distance) C4'-P energy: -158.134 bonds (distance) P-C4' energy: -168.224 flat angles C4'-P-C4' energy: -191.795 flat angles P-C4'-P energy: -123.141 tors. eta vs tors. theta energy: -274.700 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2900.031638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.031638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.487633 (E_RNA) where: Base-Base interactions energy: -2011.476 where: short stacking energy: -791.109 Base-Backbone interact. energy: 0.698 local terms energy: -893.709455 where: bonds (distance) C4'-P energy: -155.207 bonds (distance) P-C4' energy: -150.582 flat angles C4'-P-C4' energy: -204.997 flat angles P-C4'-P energy: -135.968 tors. eta vs tors. theta energy: -246.956 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2670.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.351777 (E_RNA) where: Base-Base interactions energy: -1823.693 where: short stacking energy: -750.626 Base-Backbone interact. energy: -0.388 local terms energy: -852.271386 where: bonds (distance) C4'-P energy: -134.898 bonds (distance) P-C4' energy: -163.120 flat angles C4'-P-C4' energy: -194.946 flat angles P-C4'-P energy: -131.567 tors. eta vs tors. theta energy: -227.741 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2623.048400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.048400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.158738 (E_RNA) where: Base-Base interactions energy: -1839.126 where: short stacking energy: -753.891 Base-Backbone interact. energy: 1.290 local terms energy: -790.322883 where: bonds (distance) C4'-P energy: -122.942 bonds (distance) P-C4' energy: -152.174 flat angles C4'-P-C4' energy: -173.359 flat angles P-C4'-P energy: -112.174 tors. eta vs tors. theta energy: -229.674 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2472.218776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.218776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.208626 (E_RNA) where: Base-Base interactions energy: -1704.052 where: short stacking energy: -704.474 Base-Backbone interact. energy: 2.819 local terms energy: -776.975828 where: bonds (distance) C4'-P energy: -143.073 bonds (distance) P-C4' energy: -135.169 flat angles C4'-P-C4' energy: -188.013 flat angles P-C4'-P energy: -105.663 tors. eta vs tors. theta energy: -205.058 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2180.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.664080 (E_RNA) where: Base-Base interactions energy: -1531.648 where: short stacking energy: -615.411 Base-Backbone interact. energy: 1.510 local terms energy: -672.526389 where: bonds (distance) C4'-P energy: -143.302 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -96.748 tors. eta vs tors. theta energy: -152.074 Dist. restrs. and SS energy: 22.004 (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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2128.817110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.817110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.978867 (E_RNA) where: Base-Base interactions energy: -1473.448 where: short stacking energy: -601.721 Base-Backbone interact. energy: -1.706 local terms energy: -667.825418 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -131.444 flat angles C4'-P-C4' energy: -164.276 flat angles P-C4'-P energy: -71.724 tors. eta vs tors. theta energy: -166.839 Dist. restrs. and SS energy: 14.162 (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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1993.593222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.593222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.838640 (E_RNA) where: Base-Base interactions energy: -1359.829 where: short stacking energy: -551.514 Base-Backbone interact. energy: 0.647 local terms energy: -655.657313 where: bonds (distance) C4'-P energy: -128.444 bonds (distance) P-C4' energy: -126.785 flat angles C4'-P-C4' energy: -149.188 flat angles P-C4'-P energy: -109.849 tors. eta vs tors. theta energy: -141.391 Dist. restrs. and SS energy: 21.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3287.512931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.512931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.608704 (E_RNA) where: Base-Base interactions energy: -2289.953 where: short stacking energy: -920.853 Base-Backbone interact. energy: -2.291 local terms energy: -999.364654 where: bonds (distance) C4'-P energy: -189.018 bonds (distance) P-C4' energy: -170.768 flat angles C4'-P-C4' energy: -204.636 flat angles P-C4'-P energy: -145.914 tors. eta vs tors. theta energy: -289.029 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -3121.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.797204 (E_RNA) where: Base-Base interactions energy: -2157.358 where: short stacking energy: -888.643 Base-Backbone interact. energy: -3.096 local terms energy: -965.343565 where: bonds (distance) C4'-P energy: -182.058 bonds (distance) P-C4' energy: -170.393 flat angles C4'-P-C4' energy: -206.171 flat angles P-C4'-P energy: -135.978 tors. eta vs tors. theta energy: -270.744 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -3074.887645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.887645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.792687 (E_RNA) where: Base-Base interactions energy: -2112.618 where: short stacking energy: -882.378 Base-Backbone interact. energy: -2.051 local terms energy: -964.123734 where: bonds (distance) C4'-P energy: -177.693 bonds (distance) P-C4' energy: -172.675 flat angles C4'-P-C4' energy: -189.465 flat angles P-C4'-P energy: -149.146 tors. eta vs tors. theta energy: -275.145 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2928.232690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.232690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.884019 (E_RNA) where: Base-Base interactions energy: -2032.572 where: short stacking energy: -794.612 Base-Backbone interact. energy: -2.028 local terms energy: -897.283821 where: bonds (distance) C4'-P energy: -178.871 bonds (distance) P-C4' energy: -179.872 flat angles C4'-P-C4' energy: -176.581 flat angles P-C4'-P energy: -107.382 tors. eta vs tors. theta energy: -254.578 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2685.884994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.190328 (E_RNA) where: Base-Base interactions energy: -1809.192 where: short stacking energy: -787.444 Base-Backbone interact. energy: 0.121 local terms energy: -881.120030 where: bonds (distance) C4'-P energy: -156.683 bonds (distance) P-C4' energy: -155.762 flat angles C4'-P-C4' energy: -197.688 flat angles P-C4'-P energy: -123.760 tors. eta vs tors. theta energy: -247.227 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2660.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.604409 (E_RNA) where: Base-Base interactions energy: -1829.512 where: short stacking energy: -754.437 Base-Backbone interact. energy: 0.285 local terms energy: -834.377779 where: bonds (distance) C4'-P energy: -160.801 bonds (distance) P-C4' energy: -141.736 flat angles C4'-P-C4' energy: -179.632 flat angles P-C4'-P energy: -111.917 tors. eta vs tors. theta energy: -240.292 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2476.059907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.059907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.598688 (E_RNA) where: Base-Base interactions energy: -1684.219 where: short stacking energy: -694.175 Base-Backbone interact. energy: 3.217 local terms energy: -804.596936 where: bonds (distance) C4'-P energy: -158.678 bonds (distance) P-C4' energy: -152.618 flat angles C4'-P-C4' energy: -165.665 flat angles P-C4'-P energy: -122.589 tors. eta vs tors. theta energy: -205.047 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2178.167467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.167467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.630698 (E_RNA) where: Base-Base interactions energy: -1472.958 where: short stacking energy: -575.424 Base-Backbone interact. energy: 8.625 local terms energy: -724.297411 where: bonds (distance) C4'-P energy: -167.916 bonds (distance) P-C4' energy: -152.995 flat angles C4'-P-C4' energy: -137.659 flat angles P-C4'-P energy: -100.569 tors. eta vs tors. theta energy: -165.158 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2109.634093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.634093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.797013 (E_RNA) where: Base-Base interactions energy: -1459.788 where: short stacking energy: -606.792 Base-Backbone interact. energy: 7.594 local terms energy: -679.602873 where: bonds (distance) C4'-P energy: -152.940 bonds (distance) P-C4' energy: -116.773 flat angles C4'-P-C4' energy: -152.289 flat angles P-C4'-P energy: -91.833 tors. eta vs tors. theta energy: -165.768 Dist. restrs. and SS energy: 22.163 (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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -2045.429036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.429036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.248038 (E_RNA) where: Base-Base interactions energy: -1412.188 where: short stacking energy: -538.201 Base-Backbone interact. energy: 4.088 local terms energy: -663.147582 where: bonds (distance) C4'-P energy: -131.231 bonds (distance) P-C4' energy: -158.703 flat angles C4'-P-C4' energy: -145.212 flat angles P-C4'-P energy: -83.490 tors. eta vs tors. theta energy: -144.512 Dist. restrs. and SS energy: 25.819 (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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3290.274087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.274087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.000333 (E_RNA) where: Base-Base interactions energy: -2295.574 where: short stacking energy: -912.240 Base-Backbone interact. energy: 0.415 local terms energy: -999.841833 where: bonds (distance) C4'-P energy: -184.274 bonds (distance) P-C4' energy: -186.378 flat angles C4'-P-C4' energy: -203.817 flat angles P-C4'-P energy: -136.815 tors. eta vs tors. theta energy: -288.557 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -3145.192107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.592763 (E_RNA) where: Base-Base interactions energy: -2151.875 where: short stacking energy: -908.415 Base-Backbone interact. energy: -1.479 local terms energy: -996.239458 where: bonds (distance) C4'-P energy: -181.364 bonds (distance) P-C4' energy: -165.852 flat angles C4'-P-C4' energy: -208.111 flat angles P-C4'-P energy: -147.612 tors. eta vs tors. theta energy: -293.301 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -3044.558885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.558885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.936685 (E_RNA) where: Base-Base interactions energy: -2100.504 where: short stacking energy: -851.207 Base-Backbone interact. energy: -4.662 local terms energy: -944.770180 where: bonds (distance) C4'-P energy: -164.220 bonds (distance) P-C4' energy: -170.429 flat angles C4'-P-C4' energy: -194.061 flat angles P-C4'-P energy: -145.380 tors. eta vs tors. theta energy: -270.681 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2918.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.503274 (E_RNA) where: Base-Base interactions energy: -2018.400 where: short stacking energy: -813.144 Base-Backbone interact. energy: -0.562 local terms energy: -904.541713 where: bonds (distance) C4'-P energy: -156.287 bonds (distance) P-C4' energy: -170.219 flat angles C4'-P-C4' energy: -191.609 flat angles P-C4'-P energy: -127.764 tors. eta vs tors. theta energy: -258.664 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2666.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.663322 (E_RNA) where: Base-Base interactions energy: -1791.579 where: short stacking energy: -749.668 Base-Backbone interact. energy: -3.011 local terms energy: -877.072986 where: bonds (distance) C4'-P energy: -155.424 bonds (distance) P-C4' energy: -164.163 flat angles C4'-P-C4' energy: -197.903 flat angles P-C4'-P energy: -125.750 tors. eta vs tors. theta energy: -233.833 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2649.888344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.888344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.418474 (E_RNA) where: Base-Base interactions energy: -1820.327 where: short stacking energy: -749.156 Base-Backbone interact. energy: -1.764 local terms energy: -832.327872 where: bonds (distance) C4'-P energy: -162.503 bonds (distance) P-C4' energy: -162.773 flat angles C4'-P-C4' energy: -169.602 flat angles P-C4'-P energy: -112.050 tors. eta vs tors. theta energy: -225.399 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2441.049538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.049538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.873975 (E_RNA) where: Base-Base interactions energy: -1653.757 where: short stacking energy: -696.445 Base-Backbone interact. energy: 2.810 local terms energy: -801.926580 where: bonds (distance) C4'-P energy: -158.930 bonds (distance) P-C4' energy: -162.092 flat angles C4'-P-C4' energy: -156.069 flat angles P-C4'-P energy: -115.134 tors. eta vs tors. theta energy: -209.701 Dist. restrs. and SS energy: 11.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2203.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.639270 (E_RNA) where: Base-Base interactions energy: -1469.139 where: short stacking energy: -599.344 Base-Backbone interact. energy: -1.238 local terms energy: -748.262229 where: bonds (distance) C4'-P energy: -156.984 bonds (distance) P-C4' energy: -143.087 flat angles C4'-P-C4' energy: -178.349 flat angles P-C4'-P energy: -90.040 tors. eta vs tors. theta energy: -179.803 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2171.855324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.855324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.581640 (E_RNA) where: Base-Base interactions energy: -1470.696 where: short stacking energy: -593.553 Base-Backbone interact. energy: -4.774 local terms energy: -715.111875 where: bonds (distance) C4'-P energy: -130.843 bonds (distance) P-C4' energy: -149.472 flat angles C4'-P-C4' energy: -159.120 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -181.754 Dist. restrs. and SS energy: 18.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1908.631879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.631879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.332901 (E_RNA) where: Base-Base interactions energy: -1307.605 where: short stacking energy: -506.886 Base-Backbone interact. energy: 1.592 local terms energy: -630.320170 where: bonds (distance) C4'-P energy: -134.686 bonds (distance) P-C4' energy: -143.229 flat angles C4'-P-C4' energy: -137.366 flat angles P-C4'-P energy: -90.973 tors. eta vs tors. theta energy: -124.066 Dist. restrs. and SS energy: 27.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3279.882417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.882417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3283.400714 (E_RNA) where: Base-Base interactions energy: -2269.343 where: short stacking energy: -919.154 Base-Backbone interact. energy: -5.251 local terms energy: -1008.806082 where: bonds (distance) C4'-P energy: -173.548 bonds (distance) P-C4' energy: -188.748 flat angles C4'-P-C4' energy: -221.481 flat angles P-C4'-P energy: -137.420 tors. eta vs tors. theta energy: -287.609 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -3133.646606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.646606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.923428 (E_RNA) where: Base-Base interactions energy: -2141.594 where: short stacking energy: -900.213 Base-Backbone interact. energy: -3.603 local terms energy: -991.726963 where: bonds (distance) C4'-P energy: -173.592 bonds (distance) P-C4' energy: -173.866 flat angles C4'-P-C4' energy: -212.706 flat angles P-C4'-P energy: -140.001 tors. eta vs tors. theta energy: -291.562 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -3032.823487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.823487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.187511 (E_RNA) where: Base-Base interactions energy: -2127.179 where: short stacking energy: -859.828 Base-Backbone interact. energy: -3.601 local terms energy: -905.408083 where: bonds (distance) C4'-P energy: -165.752 bonds (distance) P-C4' energy: -163.822 flat angles C4'-P-C4' energy: -191.849 flat angles P-C4'-P energy: -102.649 tors. eta vs tors. theta energy: -281.337 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2930.873158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.873158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.606268 (E_RNA) where: Base-Base interactions energy: -2054.653 where: short stacking energy: -819.863 Base-Backbone interact. energy: 4.449 local terms energy: -884.402484 where: bonds (distance) C4'-P energy: -161.040 bonds (distance) P-C4' energy: -159.214 flat angles C4'-P-C4' energy: -195.915 flat angles P-C4'-P energy: -111.795 tors. eta vs tors. theta energy: -256.439 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2698.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.308971 (E_RNA) where: Base-Base interactions energy: -1830.149 where: short stacking energy: -763.689 Base-Backbone interact. energy: -0.305 local terms energy: -872.854970 where: bonds (distance) C4'-P energy: -180.614 bonds (distance) P-C4' energy: -171.053 flat angles C4'-P-C4' energy: -162.540 flat angles P-C4'-P energy: -120.923 tors. eta vs tors. theta energy: -237.725 Dist. restrs. and SS energy: 4.394 (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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2588.756304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.756304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.757815 (E_RNA) where: Base-Base interactions energy: -1756.462 where: short stacking energy: -722.473 Base-Backbone interact. energy: 0.884 local terms energy: -837.179177 where: bonds (distance) C4'-P energy: -163.331 bonds (distance) P-C4' energy: -163.217 flat angles C4'-P-C4' energy: -173.646 flat angles P-C4'-P energy: -113.585 tors. eta vs tors. theta energy: -223.401 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2406.247979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.247979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.106155 (E_RNA) where: Base-Base interactions energy: -1625.644 where: short stacking energy: -689.646 Base-Backbone interact. energy: -2.011 local terms energy: -787.451165 where: bonds (distance) C4'-P energy: -132.178 bonds (distance) P-C4' energy: -164.641 flat angles C4'-P-C4' energy: -168.282 flat angles P-C4'-P energy: -113.346 tors. eta vs tors. theta energy: -209.005 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2213.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.108887 (E_RNA) where: Base-Base interactions energy: -1499.713 where: short stacking energy: -601.478 Base-Backbone interact. energy: -4.224 local terms energy: -732.172007 where: bonds (distance) C4'-P energy: -130.128 bonds (distance) P-C4' energy: -165.324 flat angles C4'-P-C4' energy: -157.081 flat angles P-C4'-P energy: -113.542 tors. eta vs tors. theta energy: -166.097 Dist. restrs. and SS energy: 22.419 (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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2203.664209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.885235 (E_RNA) where: Base-Base interactions energy: -1453.935 where: short stacking energy: -600.271 Base-Backbone interact. energy: 2.156 local terms energy: -768.105745 where: bonds (distance) C4'-P energy: -142.298 bonds (distance) P-C4' energy: -163.456 flat angles C4'-P-C4' energy: -166.827 flat angles P-C4'-P energy: -114.419 tors. eta vs tors. theta energy: -181.104 Dist. restrs. and SS energy: 16.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -2011.135270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.135270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.668998 (E_RNA) where: Base-Base interactions energy: -1333.742 where: short stacking energy: -508.637 Base-Backbone interact. energy: -4.695 local terms energy: -686.232341 where: bonds (distance) C4'-P energy: -122.996 bonds (distance) P-C4' energy: -151.921 flat angles C4'-P-C4' energy: -140.814 flat angles P-C4'-P energy: -101.766 tors. eta vs tors. theta energy: -168.735 Dist. restrs. and SS energy: 13.534 (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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3294.704904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.704904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.575387 (E_RNA) where: Base-Base interactions energy: -2284.854 where: short stacking energy: -930.243 Base-Backbone interact. energy: -0.501 local terms energy: -1012.219907 where: bonds (distance) C4'-P energy: -183.458 bonds (distance) P-C4' energy: -183.838 flat angles C4'-P-C4' energy: -216.341 flat angles P-C4'-P energy: -136.398 tors. eta vs tors. theta energy: -292.185 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -3123.707207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.707207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.639513 (E_RNA) where: Base-Base interactions energy: -2156.013 where: short stacking energy: -886.284 Base-Backbone interact. energy: -1.100 local terms energy: -970.526798 where: bonds (distance) C4'-P energy: -162.106 bonds (distance) P-C4' energy: -184.805 flat angles C4'-P-C4' energy: -202.118 flat angles P-C4'-P energy: -135.770 tors. eta vs tors. theta energy: -285.728 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -3025.196772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.196772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.603687 (E_RNA) where: Base-Base interactions energy: -2081.597 where: short stacking energy: -858.059 Base-Backbone interact. energy: -3.517 local terms energy: -943.489494 where: bonds (distance) C4'-P energy: -160.312 bonds (distance) P-C4' energy: -178.954 flat angles C4'-P-C4' energy: -192.985 flat angles P-C4'-P energy: -131.447 tors. eta vs tors. theta energy: -279.791 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2959.312332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.312332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.140573 (E_RNA) where: Base-Base interactions energy: -2056.193 where: short stacking energy: -838.716 Base-Backbone interact. energy: -4.481 local terms energy: -904.466225 where: bonds (distance) C4'-P energy: -172.584 bonds (distance) P-C4' energy: -166.554 flat angles C4'-P-C4' energy: -189.687 flat angles P-C4'-P energy: -104.907 tors. eta vs tors. theta energy: -270.734 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2764.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.350491 (E_RNA) where: Base-Base interactions energy: -1927.003 where: short stacking energy: -815.778 Base-Backbone interact. energy: -2.465 local terms energy: -842.882514 where: bonds (distance) C4'-P energy: -139.544 bonds (distance) P-C4' energy: -157.653 flat angles C4'-P-C4' energy: -174.950 flat angles P-C4'-P energy: -106.883 tors. eta vs tors. theta energy: -263.852 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2652.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.553189 (E_RNA) where: Base-Base interactions energy: -1798.681 where: short stacking energy: -749.848 Base-Backbone interact. energy: -1.859 local terms energy: -857.012933 where: bonds (distance) C4'-P energy: -176.436 bonds (distance) P-C4' energy: -168.608 flat angles C4'-P-C4' energy: -163.223 flat angles P-C4'-P energy: -106.044 tors. eta vs tors. theta energy: -242.702 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2470.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.185305 (E_RNA) where: Base-Base interactions energy: -1685.651 where: short stacking energy: -693.428 Base-Backbone interact. energy: -2.070 local terms energy: -794.464642 where: bonds (distance) C4'-P energy: -154.375 bonds (distance) P-C4' energy: -140.240 flat angles C4'-P-C4' energy: -174.790 flat angles P-C4'-P energy: -123.151 tors. eta vs tors. theta energy: -201.908 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2248.708055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.708055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.174108 (E_RNA) where: Base-Base interactions energy: -1538.101 where: short stacking energy: -627.830 Base-Backbone interact. energy: -2.540 local terms energy: -717.533900 where: bonds (distance) C4'-P energy: -146.873 bonds (distance) P-C4' energy: -155.035 flat angles C4'-P-C4' energy: -157.146 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -191.436 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2119.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.288361 (E_RNA) where: Base-Base interactions energy: -1427.991 where: short stacking energy: -592.379 Base-Backbone interact. energy: -0.105 local terms energy: -708.192251 where: bonds (distance) C4'-P energy: -121.302 bonds (distance) P-C4' energy: -148.884 flat angles C4'-P-C4' energy: -153.367 flat angles P-C4'-P energy: -110.769 tors. eta vs tors. theta energy: -173.870 Dist. restrs. and SS energy: 16.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -2024.331258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.331258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.452433 (E_RNA) where: Base-Base interactions energy: -1365.346 where: short stacking energy: -510.216 Base-Backbone interact. energy: -2.723 local terms energy: -669.383431 where: bonds (distance) C4'-P energy: -135.379 bonds (distance) P-C4' energy: -147.596 flat angles C4'-P-C4' energy: -132.854 flat angles P-C4'-P energy: -106.515 tors. eta vs tors. theta energy: -147.039 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3259.473566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.473566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.723265 (E_RNA) where: Base-Base interactions energy: -2260.101 where: short stacking energy: -923.309 Base-Backbone interact. energy: 0.698 local terms energy: -1003.319701 where: bonds (distance) C4'-P energy: -172.244 bonds (distance) P-C4' energy: -189.051 flat angles C4'-P-C4' energy: -213.433 flat angles P-C4'-P energy: -137.611 tors. eta vs tors. theta energy: -290.981 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -3098.823840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.823840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.554671 (E_RNA) where: Base-Base interactions energy: -2142.704 where: short stacking energy: -891.437 Base-Backbone interact. energy: -2.501 local terms energy: -956.350294 where: bonds (distance) C4'-P energy: -149.193 bonds (distance) P-C4' energy: -182.307 flat angles C4'-P-C4' energy: -203.491 flat angles P-C4'-P energy: -144.211 tors. eta vs tors. theta energy: -277.148 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -3021.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.538323 (E_RNA) where: Base-Base interactions energy: -2087.263 where: short stacking energy: -843.318 Base-Backbone interact. energy: 5.614 local terms energy: -943.890107 where: bonds (distance) C4'-P energy: -174.513 bonds (distance) P-C4' energy: -176.720 flat angles C4'-P-C4' energy: -196.257 flat angles P-C4'-P energy: -127.214 tors. eta vs tors. theta energy: -269.186 Dist. restrs. and SS energy: 4.223 (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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2982.363737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.363737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.086689 (E_RNA) where: Base-Base interactions energy: -2095.064 where: short stacking energy: -844.001 Base-Backbone interact. energy: -1.709 local terms energy: -889.313972 where: bonds (distance) C4'-P energy: -151.395 bonds (distance) P-C4' energy: -156.231 flat angles C4'-P-C4' energy: -183.693 flat angles P-C4'-P energy: -134.654 tors. eta vs tors. theta energy: -263.340 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2753.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.964990 (E_RNA) where: Base-Base interactions energy: -1858.738 where: short stacking energy: -760.469 Base-Backbone interact. energy: -0.899 local terms energy: -897.327879 where: bonds (distance) C4'-P energy: -172.079 bonds (distance) P-C4' energy: -164.908 flat angles C4'-P-C4' energy: -186.438 flat angles P-C4'-P energy: -135.024 tors. eta vs tors. theta energy: -238.879 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2664.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.056493 (E_RNA) where: Base-Base interactions energy: -1810.101 where: short stacking energy: -746.678 Base-Backbone interact. energy: 1.039 local terms energy: -860.994819 where: bonds (distance) C4'-P energy: -155.557 bonds (distance) P-C4' energy: -154.425 flat angles C4'-P-C4' energy: -192.115 flat angles P-C4'-P energy: -119.977 tors. eta vs tors. theta energy: -238.921 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2379.180826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.180826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.345964 (E_RNA) where: Base-Base interactions energy: -1655.606 where: short stacking energy: -657.501 Base-Backbone interact. energy: -1.354 local terms energy: -726.386151 where: bonds (distance) C4'-P energy: -147.851 bonds (distance) P-C4' energy: -148.767 flat angles C4'-P-C4' energy: -154.477 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -187.990 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2250.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.716710 (E_RNA) where: Base-Base interactions energy: -1579.189 where: short stacking energy: -628.971 Base-Backbone interact. energy: -1.732 local terms energy: -688.795737 where: bonds (distance) C4'-P energy: -137.296 bonds (distance) P-C4' energy: -131.835 flat angles C4'-P-C4' energy: -165.161 flat angles P-C4'-P energy: -99.777 tors. eta vs tors. theta energy: -154.726 Dist. restrs. and SS energy: 19.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2161.386133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.881958 (E_RNA) where: Base-Base interactions energy: -1444.964 where: short stacking energy: -591.126 Base-Backbone interact. energy: 0.662 local terms energy: -730.579917 where: bonds (distance) C4'-P energy: -122.739 bonds (distance) P-C4' energy: -155.403 flat angles C4'-P-C4' energy: -172.731 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -175.984 Dist. restrs. and SS energy: 13.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1979.959729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.959729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.306397 (E_RNA) where: Base-Base interactions energy: -1333.059 where: short stacking energy: -533.507 Base-Backbone interact. energy: 9.483 local terms energy: -679.729633 where: bonds (distance) C4'-P energy: -134.669 bonds (distance) P-C4' energy: -153.865 flat angles C4'-P-C4' energy: -155.143 flat angles P-C4'-P energy: -97.981 tors. eta vs tors. theta energy: -138.072 Dist. restrs. and SS energy: 23.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -3248.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.303708 (E_RNA) where: Base-Base interactions energy: -2246.329 where: short stacking energy: -902.283 Base-Backbone interact. energy: -2.233 local terms energy: -1003.741040 where: bonds (distance) C4'-P energy: -192.265 bonds (distance) P-C4' energy: -184.588 flat angles C4'-P-C4' energy: -192.080 flat angles P-C4'-P energy: -142.228 tors. eta vs tors. theta energy: -292.580 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -3091.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.557012 (E_RNA) where: Base-Base interactions energy: -2108.796 where: short stacking energy: -881.240 Base-Backbone interact. energy: -1.489 local terms energy: -984.271997 where: bonds (distance) C4'-P energy: -177.302 bonds (distance) P-C4' energy: -167.356 flat angles C4'-P-C4' energy: -208.336 flat angles P-C4'-P energy: -134.532 tors. eta vs tors. theta energy: -296.745 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -3045.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.882204 (E_RNA) where: Base-Base interactions energy: -2082.113 where: short stacking energy: -869.328 Base-Backbone interact. energy: -4.797 local terms energy: -960.971606 where: bonds (distance) C4'-P energy: -182.505 bonds (distance) P-C4' energy: -177.715 flat angles C4'-P-C4' energy: -203.626 flat angles P-C4'-P energy: -126.088 tors. eta vs tors. theta energy: -271.036 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2957.070171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.070171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.058446 (E_RNA) where: Base-Base interactions energy: -2030.234 where: short stacking energy: -816.946 Base-Backbone interact. energy: 1.234 local terms energy: -932.058153 where: bonds (distance) C4'-P energy: -161.770 bonds (distance) P-C4' energy: -174.579 flat angles C4'-P-C4' energy: -194.491 flat angles P-C4'-P energy: -129.757 tors. eta vs tors. theta energy: -271.462 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2784.558570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.558570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.189761 (E_RNA) where: Base-Base interactions energy: -1911.626 where: short stacking energy: -775.221 Base-Backbone interact. energy: 0.571 local terms energy: -880.134617 where: bonds (distance) C4'-P energy: -161.881 bonds (distance) P-C4' energy: -153.510 flat angles C4'-P-C4' energy: -178.076 flat angles P-C4'-P energy: -129.551 tors. eta vs tors. theta energy: -257.117 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2605.030145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.030145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.448849 (E_RNA) where: Base-Base interactions energy: -1743.638 where: short stacking energy: -696.712 Base-Backbone interact. energy: -1.674 local terms energy: -867.136718 where: bonds (distance) C4'-P energy: -163.394 bonds (distance) P-C4' energy: -165.210 flat angles C4'-P-C4' energy: -183.282 flat angles P-C4'-P energy: -127.983 tors. eta vs tors. theta energy: -227.268 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2382.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.930825 (E_RNA) where: Base-Base interactions energy: -1630.534 where: short stacking energy: -660.816 Base-Backbone interact. energy: -0.756 local terms energy: -759.640361 where: bonds (distance) C4'-P energy: -143.942 bonds (distance) P-C4' energy: -148.996 flat angles C4'-P-C4' energy: -158.243 flat angles P-C4'-P energy: -108.478 tors. eta vs tors. theta energy: -199.981 Dist. restrs. and SS energy: 8.286 (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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2251.736307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.736307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.796586 (E_RNA) where: Base-Base interactions energy: -1552.253 where: short stacking energy: -601.082 Base-Backbone interact. energy: 7.515 local terms energy: -721.058369 where: bonds (distance) C4'-P energy: -147.066 bonds (distance) P-C4' energy: -148.099 flat angles C4'-P-C4' energy: -161.770 flat angles P-C4'-P energy: -103.041 tors. eta vs tors. theta energy: -161.081 Dist. restrs. and SS energy: 14.060 (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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2123.642125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.642125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.764683 (E_RNA) where: Base-Base interactions energy: -1414.680 where: short stacking energy: -587.282 Base-Backbone interact. energy: -1.189 local terms energy: -735.895598 where: bonds (distance) C4'-P energy: -153.915 bonds (distance) P-C4' energy: -136.605 flat angles C4'-P-C4' energy: -169.845 flat angles P-C4'-P energy: -105.058 tors. eta vs tors. theta energy: -170.472 Dist. restrs. and SS energy: 28.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1940.920146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.920146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.725470 (E_RNA) where: Base-Base interactions energy: -1352.507 where: short stacking energy: -524.810 Base-Backbone interact. energy: 2.334 local terms energy: -619.553069 where: bonds (distance) C4'-P energy: -117.152 bonds (distance) P-C4' energy: -103.108 flat angles C4'-P-C4' energy: -163.560 flat angles P-C4'-P energy: -93.309 tors. eta vs tors. theta energy: -142.424 Dist. restrs. and SS energy: 28.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3243.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.046711 (E_RNA) where: Base-Base interactions energy: -2264.140 where: short stacking energy: -930.008 Base-Backbone interact. energy: 0.167 local terms energy: -982.074381 where: bonds (distance) C4'-P energy: -164.621 bonds (distance) P-C4' energy: -177.828 flat angles C4'-P-C4' energy: -203.454 flat angles P-C4'-P energy: -148.656 tors. eta vs tors. theta energy: -287.515 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -3111.956881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3111.956881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.019262 (E_RNA) where: Base-Base interactions energy: -2104.865 where: short stacking energy: -866.591 Base-Backbone interact. energy: -2.828 local terms energy: -1007.326322 where: bonds (distance) C4'-P energy: -189.067 bonds (distance) P-C4' energy: -184.110 flat angles C4'-P-C4' energy: -216.436 flat angles P-C4'-P energy: -133.353 tors. eta vs tors. theta energy: -284.360 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -3070.737597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.737597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.301110 (E_RNA) where: Base-Base interactions energy: -2111.367 where: short stacking energy: -854.973 Base-Backbone interact. energy: -3.156 local terms energy: -959.777568 where: bonds (distance) C4'-P energy: -176.057 bonds (distance) P-C4' energy: -186.160 flat angles C4'-P-C4' energy: -196.991 flat angles P-C4'-P energy: -132.382 tors. eta vs tors. theta energy: -268.187 Dist. restrs. and SS energy: 3.564 (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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -3025.852467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.852467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.298889 (E_RNA) where: Base-Base interactions energy: -2079.245 where: short stacking energy: -815.954 Base-Backbone interact. energy: 4.324 local terms energy: -954.378075 where: bonds (distance) C4'-P energy: -168.024 bonds (distance) P-C4' energy: -179.191 flat angles C4'-P-C4' energy: -203.471 flat angles P-C4'-P energy: -121.379 tors. eta vs tors. theta energy: -282.313 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2812.280983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.280983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.623518 (E_RNA) where: Base-Base interactions energy: -1945.508 where: short stacking energy: -800.082 Base-Backbone interact. energy: 3.787 local terms energy: -875.902639 where: bonds (distance) C4'-P energy: -155.658 bonds (distance) P-C4' energy: -171.194 flat angles C4'-P-C4' energy: -184.605 flat angles P-C4'-P energy: -106.641 tors. eta vs tors. theta energy: -257.804 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2597.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.577438 (E_RNA) where: Base-Base interactions energy: -1771.932 where: short stacking energy: -755.261 Base-Backbone interact. energy: -4.442 local terms energy: -826.203019 where: bonds (distance) C4'-P energy: -148.263 bonds (distance) P-C4' energy: -150.289 flat angles C4'-P-C4' energy: -184.117 flat angles P-C4'-P energy: -116.726 tors. eta vs tors. theta energy: -226.808 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2371.910425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.910425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.003890 (E_RNA) where: Base-Base interactions energy: -1615.276 where: short stacking energy: -648.805 Base-Backbone interact. energy: -4.660 local terms energy: -765.067989 where: bonds (distance) C4'-P energy: -144.862 bonds (distance) P-C4' energy: -162.649 flat angles C4'-P-C4' energy: -178.414 flat angles P-C4'-P energy: -92.988 tors. eta vs tors. theta energy: -186.155 Dist. restrs. and SS energy: 13.093 (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: 354 Temperature: 1.250000 Total energy: -2209.797245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.799073 (E_RNA) where: Base-Base interactions energy: -1503.655 where: short stacking energy: -606.388 Base-Backbone interact. energy: 0.707 local terms energy: -721.850629 where: bonds (distance) C4'-P energy: -155.914 bonds (distance) P-C4' energy: -163.361 flat angles C4'-P-C4' energy: -161.033 flat angles P-C4'-P energy: -88.806 tors. eta vs tors. theta energy: -152.737 Dist. restrs. and SS energy: 15.002 (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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2133.957975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.957975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.453789 (E_RNA) where: Base-Base interactions energy: -1453.537 where: short stacking energy: -577.046 Base-Backbone interact. energy: 4.296 local terms energy: -700.213105 where: bonds (distance) C4'-P energy: -159.873 bonds (distance) P-C4' energy: -128.917 flat angles C4'-P-C4' energy: -176.600 flat angles P-C4'-P energy: -82.666 tors. eta vs tors. theta energy: -152.156 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1947.881773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.881773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.911024 (E_RNA) where: Base-Base interactions energy: -1334.269 where: short stacking energy: -553.372 Base-Backbone interact. energy: 0.524 local terms energy: -646.166035 where: bonds (distance) C4'-P energy: -140.982 bonds (distance) P-C4' energy: -133.017 flat angles C4'-P-C4' energy: -145.768 flat angles P-C4'-P energy: -99.652 tors. eta vs tors. theta energy: -126.747 Dist. restrs. and SS energy: 32.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3238.852837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.852837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.999900 (E_RNA) where: Base-Base interactions energy: -2266.736 where: short stacking energy: -933.212 Base-Backbone interact. energy: -2.871 local terms energy: -972.393137 where: bonds (distance) C4'-P energy: -172.317 bonds (distance) P-C4' energy: -169.839 flat angles C4'-P-C4' energy: -198.233 flat angles P-C4'-P energy: -142.629 tors. eta vs tors. theta energy: -289.376 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -3118.965481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.965481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.607044 (E_RNA) where: Base-Base interactions energy: -2139.109 where: short stacking energy: -898.330 Base-Backbone interact. energy: -1.326 local terms energy: -980.171692 where: bonds (distance) C4'-P energy: -185.646 bonds (distance) P-C4' energy: -162.553 flat angles C4'-P-C4' energy: -217.843 flat angles P-C4'-P energy: -138.173 tors. eta vs tors. theta energy: -275.957 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -3049.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.491848 (E_RNA) where: Base-Base interactions energy: -2129.441 where: short stacking energy: -871.556 Base-Backbone interact. energy: -4.431 local terms energy: -918.619920 where: bonds (distance) C4'-P energy: -175.944 bonds (distance) P-C4' energy: -156.972 flat angles C4'-P-C4' energy: -193.611 flat angles P-C4'-P energy: -115.197 tors. eta vs tors. theta energy: -276.896 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2933.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.693828 (E_RNA) where: Base-Base interactions energy: -2037.561 where: short stacking energy: -817.165 Base-Backbone interact. energy: -3.986 local terms energy: -898.147470 where: bonds (distance) C4'-P energy: -160.373 bonds (distance) P-C4' energy: -170.649 flat angles C4'-P-C4' energy: -188.676 flat angles P-C4'-P energy: -114.124 tors. eta vs tors. theta energy: -264.326 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2787.967123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.967123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.036516 (E_RNA) where: Base-Base interactions energy: -1904.282 where: short stacking energy: -792.052 Base-Backbone interact. energy: -6.716 local terms energy: -883.038612 where: bonds (distance) C4'-P energy: -162.436 bonds (distance) P-C4' energy: -157.786 flat angles C4'-P-C4' energy: -181.376 flat angles P-C4'-P energy: -134.046 tors. eta vs tors. theta energy: -247.394 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2655.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.246687 (E_RNA) where: Base-Base interactions energy: -1757.434 where: short stacking energy: -752.941 Base-Backbone interact. energy: 1.256 local terms energy: -903.068632 where: bonds (distance) C4'-P energy: -172.878 bonds (distance) P-C4' energy: -172.273 flat angles C4'-P-C4' energy: -181.813 flat angles P-C4'-P energy: -128.789 tors. eta vs tors. theta energy: -247.316 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2445.962226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.962226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.220346 (E_RNA) where: Base-Base interactions energy: -1692.852 where: short stacking energy: -699.372 Base-Backbone interact. energy: 1.041 local terms energy: -769.408768 where: bonds (distance) C4'-P energy: -147.723 bonds (distance) P-C4' energy: -131.439 flat angles C4'-P-C4' energy: -152.019 flat angles P-C4'-P energy: -123.118 tors. eta vs tors. theta energy: -215.110 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2257.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.253633 (E_RNA) where: Base-Base interactions energy: -1513.740 where: short stacking energy: -626.961 Base-Backbone interact. energy: 1.544 local terms energy: -753.057803 where: bonds (distance) C4'-P energy: -133.913 bonds (distance) P-C4' energy: -156.200 flat angles C4'-P-C4' energy: -182.201 flat angles P-C4'-P energy: -94.339 tors. eta vs tors. theta energy: -186.404 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2068.070073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.070073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.385070 (E_RNA) where: Base-Base interactions energy: -1410.993 where: short stacking energy: -571.613 Base-Backbone interact. energy: 2.090 local terms energy: -677.482062 where: bonds (distance) C4'-P energy: -142.246 bonds (distance) P-C4' energy: -130.844 flat angles C4'-P-C4' energy: -143.629 flat angles P-C4'-P energy: -97.793 tors. eta vs tors. theta energy: -162.969 Dist. restrs. and SS energy: 18.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1906.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.741257 (E_RNA) where: Base-Base interactions energy: -1307.845 where: short stacking energy: -519.049 Base-Backbone interact. energy: -1.880 local terms energy: -619.015835 where: bonds (distance) C4'-P energy: -113.692 bonds (distance) P-C4' energy: -149.772 flat angles C4'-P-C4' energy: -157.280 flat angles P-C4'-P energy: -75.108 tors. eta vs tors. theta energy: -123.164 Dist. restrs. and SS energy: 21.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3272.453227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.453227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.322681 (E_RNA) where: Base-Base interactions energy: -2286.260 where: short stacking energy: -952.144 Base-Backbone interact. energy: -4.938 local terms energy: -983.124468 where: bonds (distance) C4'-P energy: -155.102 bonds (distance) P-C4' energy: -183.707 flat angles C4'-P-C4' energy: -212.372 flat angles P-C4'-P energy: -134.637 tors. eta vs tors. theta energy: -297.306 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -3096.261060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.261060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.179777 (E_RNA) where: Base-Base interactions energy: -2134.688 where: short stacking energy: -889.113 Base-Backbone interact. energy: -3.312 local terms energy: -962.179605 where: bonds (distance) C4'-P energy: -168.493 bonds (distance) P-C4' energy: -177.487 flat angles C4'-P-C4' energy: -209.997 flat angles P-C4'-P energy: -132.633 tors. eta vs tors. theta energy: -273.569 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -3063.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.768651 (E_RNA) where: Base-Base interactions energy: -2100.405 where: short stacking energy: -877.458 Base-Backbone interact. energy: -2.404 local terms energy: -965.959713 where: bonds (distance) C4'-P energy: -179.430 bonds (distance) P-C4' energy: -185.691 flat angles C4'-P-C4' energy: -196.803 flat angles P-C4'-P energy: -123.843 tors. eta vs tors. theta energy: -280.193 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2998.489429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.489429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.343839 (E_RNA) where: Base-Base interactions energy: -2058.107 where: short stacking energy: -854.700 Base-Backbone interact. energy: -1.285 local terms energy: -943.951257 where: bonds (distance) C4'-P energy: -180.752 bonds (distance) P-C4' energy: -177.716 flat angles C4'-P-C4' energy: -192.311 flat angles P-C4'-P energy: -118.946 tors. eta vs tors. theta energy: -274.226 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2792.791893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.791893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.988406 (E_RNA) where: Base-Base interactions energy: -1909.566 where: short stacking energy: -771.588 Base-Backbone interact. energy: 2.772 local terms energy: -894.193903 where: bonds (distance) C4'-P energy: -166.026 bonds (distance) P-C4' energy: -165.318 flat angles C4'-P-C4' energy: -185.613 flat angles P-C4'-P energy: -132.077 tors. eta vs tors. theta energy: -245.161 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2553.286988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.286988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.731699 (E_RNA) where: Base-Base interactions energy: -1742.361 where: short stacking energy: -749.028 Base-Backbone interact. energy: -2.252 local terms energy: -813.118880 where: bonds (distance) C4'-P energy: -163.000 bonds (distance) P-C4' energy: -147.654 flat angles C4'-P-C4' energy: -169.200 flat angles P-C4'-P energy: -112.942 tors. eta vs tors. theta energy: -220.322 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2451.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.078081 (E_RNA) where: Base-Base interactions energy: -1717.639 where: short stacking energy: -717.324 Base-Backbone interact. energy: -1.906 local terms energy: -747.533093 where: bonds (distance) C4'-P energy: -116.516 bonds (distance) P-C4' energy: -153.646 flat angles C4'-P-C4' energy: -175.699 flat angles P-C4'-P energy: -86.625 tors. eta vs tors. theta energy: -215.047 Dist. restrs. and SS energy: 15.470 (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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2263.769679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.769679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.999622 (E_RNA) where: Base-Base interactions energy: -1578.169 where: short stacking energy: -631.881 Base-Backbone interact. energy: -0.134 local terms energy: -699.696713 where: bonds (distance) C4'-P energy: -150.727 bonds (distance) P-C4' energy: -146.751 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -87.160 tors. eta vs tors. theta energy: -176.368 Dist. restrs. and SS energy: 14.230 (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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2067.549162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.549162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.268842 (E_RNA) where: Base-Base interactions energy: -1349.059 where: short stacking energy: -556.069 Base-Backbone interact. energy: -0.711 local terms energy: -732.499652 where: bonds (distance) C4'-P energy: -149.044 bonds (distance) P-C4' energy: -171.451 flat angles C4'-P-C4' energy: -147.633 flat angles P-C4'-P energy: -102.484 tors. eta vs tors. theta energy: -161.888 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1841.808919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.808919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.508925 (E_RNA) where: Base-Base interactions energy: -1257.108 where: short stacking energy: -474.611 Base-Backbone interact. energy: 12.413 local terms energy: -620.814656 where: bonds (distance) C4'-P energy: -141.972 bonds (distance) P-C4' energy: -156.411 flat angles C4'-P-C4' energy: -147.028 flat angles P-C4'-P energy: -70.491 tors. eta vs tors. theta energy: -104.913 Dist. restrs. and SS energy: 23.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3246.796665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3246.796665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3248.856967 (E_RNA) where: Base-Base interactions energy: -2246.066 where: short stacking energy: -905.915 Base-Backbone interact. energy: 2.427 local terms energy: -1005.217170 where: bonds (distance) C4'-P energy: -169.992 bonds (distance) P-C4' energy: -198.181 flat angles C4'-P-C4' energy: -212.231 flat angles P-C4'-P energy: -138.471 tors. eta vs tors. theta energy: -286.342 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -3067.409400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.409400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.691119 (E_RNA) where: Base-Base interactions energy: -2093.693 where: short stacking energy: -855.442 Base-Backbone interact. energy: -2.914 local terms energy: -976.084350 where: bonds (distance) C4'-P energy: -188.978 bonds (distance) P-C4' energy: -182.659 flat angles C4'-P-C4' energy: -193.905 flat angles P-C4'-P energy: -150.763 tors. eta vs tors. theta energy: -259.779 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -3039.746432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.746432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.531045 (E_RNA) where: Base-Base interactions energy: -2113.284 where: short stacking energy: -826.206 Base-Backbone interact. energy: -1.112 local terms energy: -930.135373 where: bonds (distance) C4'-P energy: -165.958 bonds (distance) P-C4' energy: -172.223 flat angles C4'-P-C4' energy: -197.900 flat angles P-C4'-P energy: -123.662 tors. eta vs tors. theta energy: -270.392 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2950.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.480952 (E_RNA) where: Base-Base interactions energy: -2051.373 where: short stacking energy: -860.300 Base-Backbone interact. energy: -4.102 local terms energy: -899.005753 where: bonds (distance) C4'-P energy: -154.297 bonds (distance) P-C4' energy: -163.703 flat angles C4'-P-C4' energy: -172.552 flat angles P-C4'-P energy: -133.486 tors. eta vs tors. theta energy: -274.968 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2775.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.761291 (E_RNA) where: Base-Base interactions energy: -1885.116 where: short stacking energy: -754.048 Base-Backbone interact. energy: 1.997 local terms energy: -897.642347 where: bonds (distance) C4'-P energy: -149.467 bonds (distance) P-C4' energy: -182.612 flat angles C4'-P-C4' energy: -193.172 flat angles P-C4'-P energy: -111.593 tors. eta vs tors. theta energy: -260.799 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2588.078551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.078551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.148999 (E_RNA) where: Base-Base interactions energy: -1747.026 where: short stacking energy: -730.069 Base-Backbone interact. energy: 1.069 local terms energy: -848.191946 where: bonds (distance) C4'-P energy: -148.325 bonds (distance) P-C4' energy: -163.644 flat angles C4'-P-C4' energy: -186.798 flat angles P-C4'-P energy: -127.010 tors. eta vs tors. theta energy: -222.414 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2462.395928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.395928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.165930 (E_RNA) where: Base-Base interactions energy: -1729.647 where: short stacking energy: -691.153 Base-Backbone interact. energy: 1.552 local terms energy: -740.070934 where: bonds (distance) C4'-P energy: -147.619 bonds (distance) P-C4' energy: -147.941 flat angles C4'-P-C4' energy: -148.543 flat angles P-C4'-P energy: -95.909 tors. eta vs tors. theta energy: -200.058 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2246.363056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.363056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.810878 (E_RNA) where: Base-Base interactions energy: -1546.920 where: short stacking energy: -637.553 Base-Backbone interact. energy: 1.740 local terms energy: -714.631542 where: bonds (distance) C4'-P energy: -143.407 bonds (distance) P-C4' energy: -136.203 flat angles C4'-P-C4' energy: -148.302 flat angles P-C4'-P energy: -112.698 tors. eta vs tors. theta energy: -174.021 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2014.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.161079 (E_RNA) where: Base-Base interactions energy: -1375.861 where: short stacking energy: -517.548 Base-Backbone interact. energy: 5.285 local terms energy: -670.584631 where: bonds (distance) C4'-P energy: -155.400 bonds (distance) P-C4' energy: -153.411 flat angles C4'-P-C4' energy: -137.057 flat angles P-C4'-P energy: -85.998 tors. eta vs tors. theta energy: -138.718 Dist. restrs. and SS energy: 26.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1884.729131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.729131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.620981 (E_RNA) where: Base-Base interactions energy: -1248.965 where: short stacking energy: -500.184 Base-Backbone interact. energy: 3.088 local terms energy: -665.743555 where: bonds (distance) C4'-P energy: -150.046 bonds (distance) P-C4' energy: -140.679 flat angles C4'-P-C4' energy: -165.550 flat angles P-C4'-P energy: -95.601 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: 26.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -3226.287964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.287964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3228.873585 (E_RNA) where: Base-Base interactions energy: -2243.771 where: short stacking energy: -907.995 Base-Backbone interact. energy: -3.190 local terms energy: -981.912666 where: bonds (distance) C4'-P energy: -155.813 bonds (distance) P-C4' energy: -181.765 flat angles C4'-P-C4' energy: -217.020 flat angles P-C4'-P energy: -134.682 tors. eta vs tors. theta energy: -292.633 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -3107.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.570353 (E_RNA) where: Base-Base interactions energy: -2153.433 where: short stacking energy: -895.208 Base-Backbone interact. energy: -2.404 local terms energy: -955.733888 where: bonds (distance) C4'-P energy: -163.087 bonds (distance) P-C4' energy: -175.192 flat angles C4'-P-C4' energy: -195.891 flat angles P-C4'-P energy: -132.803 tors. eta vs tors. theta energy: -288.760 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -3049.245652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.245652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.938349 (E_RNA) where: Base-Base interactions energy: -2097.194 where: short stacking energy: -858.012 Base-Backbone interact. energy: -2.734 local terms energy: -953.010409 where: bonds (distance) C4'-P energy: -178.505 bonds (distance) P-C4' energy: -173.975 flat angles C4'-P-C4' energy: -206.606 flat angles P-C4'-P energy: -128.805 tors. eta vs tors. theta energy: -265.119 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2987.481443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.481443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.771826 (E_RNA) where: Base-Base interactions energy: -2084.594 where: short stacking energy: -863.133 Base-Backbone interact. energy: 3.670 local terms energy: -911.847790 where: bonds (distance) C4'-P energy: -154.423 bonds (distance) P-C4' energy: -154.832 flat angles C4'-P-C4' energy: -206.973 flat angles P-C4'-P energy: -126.463 tors. eta vs tors. theta energy: -269.156 Dist. restrs. and SS energy: 5.290 (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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2803.556078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.556078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.991777 (E_RNA) where: Base-Base interactions energy: -1934.190 where: short stacking energy: -792.672 Base-Backbone interact. energy: 5.933 local terms energy: -881.734406 where: bonds (distance) C4'-P energy: -154.562 bonds (distance) P-C4' energy: -152.945 flat angles C4'-P-C4' energy: -199.830 flat angles P-C4'-P energy: -129.577 tors. eta vs tors. theta energy: -244.821 Dist. restrs. and SS energy: 6.436 (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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2574.465168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.465168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.868554 (E_RNA) where: Base-Base interactions energy: -1794.328 where: short stacking energy: -763.618 Base-Backbone interact. energy: 0.268 local terms energy: -784.808894 where: bonds (distance) C4'-P energy: -131.935 bonds (distance) P-C4' energy: -141.686 flat angles C4'-P-C4' energy: -178.685 flat angles P-C4'-P energy: -110.400 tors. eta vs tors. theta energy: -222.102 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2411.317432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.406054 (E_RNA) where: Base-Base interactions energy: -1626.460 where: short stacking energy: -678.821 Base-Backbone interact. energy: -3.279 local terms energy: -793.666540 where: bonds (distance) C4'-P energy: -153.194 bonds (distance) P-C4' energy: -160.200 flat angles C4'-P-C4' energy: -175.965 flat angles P-C4'-P energy: -104.695 tors. eta vs tors. theta energy: -199.613 Dist. restrs. and SS energy: 12.089 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2212.684774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.684774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.358274 (E_RNA) where: Base-Base interactions energy: -1495.403 where: short stacking energy: -592.141 Base-Backbone interact. energy: 1.958 local terms energy: -732.913454 where: bonds (distance) C4'-P energy: -143.190 bonds (distance) P-C4' energy: -162.119 flat angles C4'-P-C4' energy: -160.648 flat angles P-C4'-P energy: -102.143 tors. eta vs tors. theta energy: -164.814 Dist. restrs. and SS energy: 13.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2102.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.186291 (E_RNA) where: Base-Base interactions energy: -1397.706 where: short stacking energy: -540.106 Base-Backbone interact. energy: 1.250 local terms energy: -730.730139 where: bonds (distance) C4'-P energy: -136.030 bonds (distance) P-C4' energy: -163.538 flat angles C4'-P-C4' energy: -165.796 flat angles P-C4'-P energy: -105.763 tors. eta vs tors. theta energy: -159.603 Dist. restrs. and SS energy: 24.407 (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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2006.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.188650 (E_RNA) where: Base-Base interactions energy: -1390.856 where: short stacking energy: -562.597 Base-Backbone interact. energy: -2.576 local terms energy: -636.756527 where: bonds (distance) C4'-P energy: -122.228 bonds (distance) P-C4' energy: -138.040 flat angles C4'-P-C4' energy: -142.800 flat angles P-C4'-P energy: -82.461 tors. eta vs tors. theta energy: -151.228 Dist. restrs. and SS energy: 24.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -3249.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3249.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.425176 (E_RNA) where: Base-Base interactions energy: -2239.682 where: short stacking energy: -941.472 Base-Backbone interact. energy: -1.768 local terms energy: -1010.975635 where: bonds (distance) C4'-P energy: -167.538 bonds (distance) P-C4' energy: -191.765 flat angles C4'-P-C4' energy: -213.109 flat angles P-C4'-P energy: -147.796 tors. eta vs tors. theta energy: -290.767 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -3133.469424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.469424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.591756 (E_RNA) where: Base-Base interactions energy: -2161.555 where: short stacking energy: -881.426 Base-Backbone interact. energy: -1.799 local terms energy: -978.238332 where: bonds (distance) C4'-P energy: -183.683 bonds (distance) P-C4' energy: -181.195 flat angles C4'-P-C4' energy: -202.037 flat angles P-C4'-P energy: -126.653 tors. eta vs tors. theta energy: -284.670 Dist. restrs. and SS energy: 8.122 (S_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: 359 Temperature: 1.000000 Total energy: -3064.911461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.911461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.713246 (E_RNA) where: Base-Base interactions energy: -2093.810 where: short stacking energy: -873.730 Base-Backbone interact. energy: 1.761 local terms energy: -976.664290 where: bonds (distance) C4'-P energy: -174.976 bonds (distance) P-C4' energy: -174.480 flat angles C4'-P-C4' energy: -199.974 flat angles P-C4'-P energy: -141.886 tors. eta vs tors. theta energy: -285.348 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: 359 Temperature: 1.050000 Total energy: -2971.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.540724 (E_RNA) where: Base-Base interactions energy: -2045.256 where: short stacking energy: -817.775 Base-Backbone interact. energy: -4.194 local terms energy: -924.089860 where: bonds (distance) C4'-P energy: -176.040 bonds (distance) P-C4' energy: -160.851 flat angles C4'-P-C4' energy: -200.266 flat angles P-C4'-P energy: -127.442 tors. eta vs tors. theta energy: -259.491 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2851.965596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.965596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.102134 (E_RNA) where: Base-Base interactions energy: -1944.996 where: short stacking energy: -819.404 Base-Backbone interact. energy: -0.110 local terms energy: -911.995936 where: bonds (distance) C4'-P energy: -163.083 bonds (distance) P-C4' energy: -182.396 flat angles C4'-P-C4' energy: -201.696 flat angles P-C4'-P energy: -111.333 tors. eta vs tors. theta energy: -253.488 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2538.718796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.718796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.976809 (E_RNA) where: Base-Base interactions energy: -1704.604 where: short stacking energy: -724.549 Base-Backbone interact. energy: 6.240 local terms energy: -850.613109 where: bonds (distance) C4'-P energy: -153.922 bonds (distance) P-C4' energy: -168.727 flat angles C4'-P-C4' energy: -189.802 flat angles P-C4'-P energy: -112.647 tors. eta vs tors. theta energy: -225.515 Dist. restrs. and SS energy: 10.258 (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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2505.420237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.420237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.440566 (E_RNA) where: Base-Base interactions energy: -1699.283 where: short stacking energy: -686.804 Base-Backbone interact. energy: 0.356 local terms energy: -812.513831 where: bonds (distance) C4'-P energy: -143.453 bonds (distance) P-C4' energy: -144.647 flat angles C4'-P-C4' energy: -176.691 flat angles P-C4'-P energy: -129.218 tors. eta vs tors. theta energy: -218.505 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2238.174004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.174004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.377492 (E_RNA) where: Base-Base interactions energy: -1507.434 where: short stacking energy: -621.048 Base-Backbone interact. energy: 4.218 local terms energy: -747.161150 where: bonds (distance) C4'-P energy: -139.750 bonds (distance) P-C4' energy: -164.901 flat angles C4'-P-C4' energy: -168.788 flat angles P-C4'-P energy: -106.952 tors. eta vs tors. theta energy: -166.770 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2050.575011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.575011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.977962 (E_RNA) where: Base-Base interactions energy: -1394.369 where: short stacking energy: -578.733 Base-Backbone interact. energy: 0.612 local terms energy: -680.220367 where: bonds (distance) C4'-P energy: -119.500 bonds (distance) P-C4' energy: -155.087 flat angles C4'-P-C4' energy: -153.818 flat angles P-C4'-P energy: -89.590 tors. eta vs tors. theta energy: -162.224 Dist. restrs. and SS energy: 23.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -2009.048846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.048846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.952134 (E_RNA) where: Base-Base interactions energy: -1394.399 where: short stacking energy: -572.503 Base-Backbone interact. energy: -3.590 local terms energy: -643.962452 where: bonds (distance) C4'-P energy: -111.702 bonds (distance) P-C4' energy: -145.371 flat angles C4'-P-C4' energy: -150.302 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -150.825 Dist. restrs. and SS energy: 32.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -3253.876533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.876533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.836226 (E_RNA) where: Base-Base interactions energy: -2277.259 where: short stacking energy: -909.435 Base-Backbone interact. energy: -1.659 local terms energy: -977.918107 where: bonds (distance) C4'-P energy: -163.317 bonds (distance) P-C4' energy: -186.841 flat angles C4'-P-C4' energy: -205.720 flat angles P-C4'-P energy: -129.072 tors. eta vs tors. theta energy: -292.968 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -3106.002297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.002297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.886898 (E_RNA) where: Base-Base interactions energy: -2126.306 where: short stacking energy: -906.498 Base-Backbone interact. energy: 1.841 local terms energy: -987.421313 where: bonds (distance) C4'-P energy: -183.230 bonds (distance) P-C4' energy: -182.591 flat angles C4'-P-C4' energy: -201.400 flat angles P-C4'-P energy: -145.349 tors. eta vs tors. theta energy: -274.851 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -3046.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.957068 (E_RNA) where: Base-Base interactions energy: -2102.003 where: short stacking energy: -835.883 Base-Backbone interact. energy: -3.229 local terms energy: -946.725369 where: bonds (distance) C4'-P energy: -192.314 bonds (distance) P-C4' energy: -173.353 flat angles C4'-P-C4' energy: -190.142 flat angles P-C4'-P energy: -122.424 tors. eta vs tors. theta energy: -268.492 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2931.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.536077 (E_RNA) where: Base-Base interactions energy: -2034.485 where: short stacking energy: -817.110 Base-Backbone interact. energy: 2.014 local terms energy: -903.064925 where: bonds (distance) C4'-P energy: -144.012 bonds (distance) P-C4' energy: -168.215 flat angles C4'-P-C4' energy: -186.813 flat angles P-C4'-P energy: -141.630 tors. eta vs tors. theta energy: -262.396 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2829.362431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.362431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.322622 (E_RNA) where: Base-Base interactions energy: -1933.591 where: short stacking energy: -767.539 Base-Backbone interact. energy: 4.364 local terms energy: -904.095490 where: bonds (distance) C4'-P energy: -158.249 bonds (distance) P-C4' energy: -178.523 flat angles C4'-P-C4' energy: -184.530 flat angles P-C4'-P energy: -130.365 tors. eta vs tors. theta energy: -252.428 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2582.538877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.538877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.830331 (E_RNA) where: Base-Base interactions energy: -1755.166 where: short stacking energy: -730.126 Base-Backbone interact. energy: -1.368 local terms energy: -838.295723 where: bonds (distance) C4'-P energy: -151.769 bonds (distance) P-C4' energy: -157.155 flat angles C4'-P-C4' energy: -175.566 flat angles P-C4'-P energy: -123.784 tors. eta vs tors. theta energy: -230.022 Dist. restrs. and SS energy: 12.291 (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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2445.415948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.415948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.475617 (E_RNA) where: Base-Base interactions energy: -1686.294 where: short stacking energy: -694.168 Base-Backbone interact. energy: -1.953 local terms energy: -765.228581 where: bonds (distance) C4'-P energy: -142.829 bonds (distance) P-C4' energy: -148.020 flat angles C4'-P-C4' energy: -171.804 flat angles P-C4'-P energy: -102.676 tors. eta vs tors. theta energy: -199.900 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2232.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.537624 (E_RNA) where: Base-Base interactions energy: -1526.059 where: short stacking energy: -621.039 Base-Backbone interact. energy: -3.382 local terms energy: -713.096758 where: bonds (distance) C4'-P energy: -116.739 bonds (distance) P-C4' energy: -151.707 flat angles C4'-P-C4' energy: -160.595 flat angles P-C4'-P energy: -101.166 tors. eta vs tors. theta energy: -182.889 Dist. restrs. and SS energy: 9.899 (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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2082.832842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.832842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.761614 (E_RNA) where: Base-Base interactions energy: -1459.598 where: short stacking energy: -595.099 Base-Backbone interact. energy: -1.277 local terms energy: -648.886482 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -118.787 flat angles C4'-P-C4' energy: -138.729 flat angles P-C4'-P energy: -114.086 tors. eta vs tors. theta energy: -155.957 Dist. restrs. and SS energy: 26.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1997.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.710130 (E_RNA) where: Base-Base interactions energy: -1385.283 where: short stacking energy: -587.635 Base-Backbone interact. energy: 2.163 local terms energy: -647.590309 where: bonds (distance) C4'-P energy: -125.273 bonds (distance) P-C4' energy: -129.002 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -89.710 tors. eta vs tors. theta energy: -160.698 Dist. restrs. and SS energy: 32.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3272.792694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.792694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.603431 (E_RNA) where: Base-Base interactions energy: -2239.342 where: short stacking energy: -894.024 Base-Backbone interact. energy: -5.385 local terms energy: -1030.876432 where: bonds (distance) C4'-P energy: -195.713 bonds (distance) P-C4' energy: -189.832 flat angles C4'-P-C4' energy: -209.444 flat angles P-C4'-P energy: -146.690 tors. eta vs tors. theta energy: -289.197 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -3108.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.665159 (E_RNA) where: Base-Base interactions energy: -2148.016 where: short stacking energy: -906.829 Base-Backbone interact. energy: -0.823 local terms energy: -964.826507 where: bonds (distance) C4'-P energy: -158.063 bonds (distance) P-C4' energy: -185.757 flat angles C4'-P-C4' energy: -215.679 flat angles P-C4'-P energy: -124.396 tors. eta vs tors. theta energy: -280.932 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -3041.749557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.749557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.807690 (E_RNA) where: Base-Base interactions energy: -2088.059 where: short stacking energy: -843.203 Base-Backbone interact. energy: -0.955 local terms energy: -957.793354 where: bonds (distance) C4'-P energy: -172.970 bonds (distance) P-C4' energy: -171.127 flat angles C4'-P-C4' energy: -205.883 flat angles P-C4'-P energy: -136.020 tors. eta vs tors. theta energy: -271.794 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2968.527258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.527258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.867134 (E_RNA) where: Base-Base interactions energy: -2031.853 where: short stacking energy: -842.946 Base-Backbone interact. energy: -3.983 local terms energy: -939.030569 where: bonds (distance) C4'-P energy: -156.110 bonds (distance) P-C4' energy: -173.575 flat angles C4'-P-C4' energy: -204.696 flat angles P-C4'-P energy: -135.612 tors. eta vs tors. theta energy: -269.038 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2794.848765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.848765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.281615 (E_RNA) where: Base-Base interactions energy: -1926.955 where: short stacking energy: -778.561 Base-Backbone interact. energy: 0.858 local terms energy: -873.184401 where: bonds (distance) C4'-P energy: -149.275 bonds (distance) P-C4' energy: -172.132 flat angles C4'-P-C4' energy: -178.605 flat angles P-C4'-P energy: -122.986 tors. eta vs tors. theta energy: -250.186 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2604.763843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.763843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.755792 (E_RNA) where: Base-Base interactions energy: -1761.609 where: short stacking energy: -728.502 Base-Backbone interact. energy: 0.887 local terms energy: -850.033973 where: bonds (distance) C4'-P energy: -153.727 bonds (distance) P-C4' energy: -168.558 flat angles C4'-P-C4' energy: -161.540 flat angles P-C4'-P energy: -133.945 tors. eta vs tors. theta energy: -232.264 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2464.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.822131 (E_RNA) where: Base-Base interactions energy: -1681.140 where: short stacking energy: -667.614 Base-Backbone interact. energy: -1.103 local terms energy: -786.578673 where: bonds (distance) C4'-P energy: -163.145 bonds (distance) P-C4' energy: -158.046 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -97.600 tors. eta vs tors. theta energy: -201.889 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2175.016290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.016290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.994400 (E_RNA) where: Base-Base interactions energy: -1475.717 where: short stacking energy: -609.336 Base-Backbone interact. energy: 1.941 local terms energy: -714.218699 where: bonds (distance) C4'-P energy: -143.022 bonds (distance) P-C4' energy: -147.958 flat angles C4'-P-C4' energy: -160.266 flat angles P-C4'-P energy: -86.576 tors. eta vs tors. theta energy: -176.397 Dist. restrs. and SS energy: 12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2092.066750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.043385 (E_RNA) where: Base-Base interactions energy: -1402.014 where: short stacking energy: -576.721 Base-Backbone interact. energy: 1.585 local terms energy: -722.614128 where: bonds (distance) C4'-P energy: -145.467 bonds (distance) P-C4' energy: -157.650 flat angles C4'-P-C4' energy: -149.760 flat angles P-C4'-P energy: -98.723 tors. eta vs tors. theta energy: -171.014 Dist. restrs. and SS energy: 30.977 (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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1991.224463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.224463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.222471 (E_RNA) where: Base-Base interactions energy: -1317.981 where: short stacking energy: -520.655 Base-Backbone interact. energy: 7.075 local terms energy: -710.316364 where: bonds (distance) C4'-P energy: -135.938 bonds (distance) P-C4' energy: -149.875 flat angles C4'-P-C4' energy: -152.580 flat angles P-C4'-P energy: -109.444 tors. eta vs tors. theta energy: -162.480 Dist. restrs. and SS energy: 29.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -3278.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.103657 (E_RNA) where: Base-Base interactions energy: -2261.554 where: short stacking energy: -912.751 Base-Backbone interact. energy: -2.374 local terms energy: -1017.175393 where: bonds (distance) C4'-P energy: -196.978 bonds (distance) P-C4' energy: -173.112 flat angles C4'-P-C4' energy: -214.882 flat angles P-C4'-P energy: -136.539 tors. eta vs tors. theta energy: -295.664 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -3119.604523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.604523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.861732 (E_RNA) where: Base-Base interactions energy: -2141.287 where: short stacking energy: -888.803 Base-Backbone interact. energy: -1.578 local terms energy: -982.996746 where: bonds (distance) C4'-P energy: -181.883 bonds (distance) P-C4' energy: -178.087 flat angles C4'-P-C4' energy: -196.126 flat angles P-C4'-P energy: -148.288 tors. eta vs tors. theta energy: -278.614 Dist. restrs. and SS energy: 6.257 (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: 362 Temperature: 1.000000 Total energy: -3028.318140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.318140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.417190 (E_RNA) where: Base-Base interactions energy: -2083.016 where: short stacking energy: -845.646 Base-Backbone interact. energy: -2.374 local terms energy: -948.027518 where: bonds (distance) C4'-P energy: -155.141 bonds (distance) P-C4' energy: -176.611 flat angles C4'-P-C4' energy: -210.599 flat angles P-C4'-P energy: -132.429 tors. eta vs tors. theta energy: -273.248 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2960.874181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.874181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.779372 (E_RNA) where: Base-Base interactions energy: -2004.667 where: short stacking energy: -826.213 Base-Backbone interact. energy: 0.788 local terms energy: -960.900291 where: bonds (distance) C4'-P energy: -163.627 bonds (distance) P-C4' energy: -186.396 flat angles C4'-P-C4' energy: -197.477 flat angles P-C4'-P energy: -137.696 tors. eta vs tors. theta energy: -275.705 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2761.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.819743 (E_RNA) where: Base-Base interactions energy: -1884.212 where: short stacking energy: -800.607 Base-Backbone interact. energy: -1.176 local terms energy: -881.431828 where: bonds (distance) C4'-P energy: -164.646 bonds (distance) P-C4' energy: -167.768 flat angles C4'-P-C4' energy: -188.763 flat angles P-C4'-P energy: -118.356 tors. eta vs tors. theta energy: -241.899 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2588.943807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.943807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.777728 (E_RNA) where: Base-Base interactions energy: -1749.328 where: short stacking energy: -727.467 Base-Backbone interact. energy: -3.267 local terms energy: -841.182653 where: bonds (distance) C4'-P energy: -147.719 bonds (distance) P-C4' energy: -158.501 flat angles C4'-P-C4' energy: -178.893 flat angles P-C4'-P energy: -129.570 tors. eta vs tors. theta energy: -226.499 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2392.035504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.035504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.454378 (E_RNA) where: Base-Base interactions energy: -1643.861 where: short stacking energy: -645.196 Base-Backbone interact. energy: 0.359 local terms energy: -759.951652 where: bonds (distance) C4'-P energy: -153.551 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -183.052 flat angles P-C4'-P energy: -99.656 tors. eta vs tors. theta energy: -181.529 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2227.398811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.398811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.174689 (E_RNA) where: Base-Base interactions energy: -1530.417 where: short stacking energy: -622.373 Base-Backbone interact. energy: 7.842 local terms energy: -733.599399 where: bonds (distance) C4'-P energy: -145.021 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -173.568 flat angles P-C4'-P energy: -97.331 tors. eta vs tors. theta energy: -182.269 Dist. restrs. and SS energy: 28.776 (S_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: 362 Temperature: 1.300000 Total energy: -2170.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.273001 (E_RNA) where: Base-Base interactions energy: -1482.805 where: short stacking energy: -609.115 Base-Backbone interact. energy: 5.222 local terms energy: -709.690651 where: bonds (distance) C4'-P energy: -138.709 bonds (distance) P-C4' energy: -139.831 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -81.226 tors. eta vs tors. theta energy: -174.445 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -2030.840089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.414308 (E_RNA) where: Base-Base interactions energy: -1393.239 where: short stacking energy: -540.608 Base-Backbone interact. energy: -0.523 local terms energy: -653.651635 where: bonds (distance) C4'-P energy: -134.630 bonds (distance) P-C4' energy: -133.769 flat angles C4'-P-C4' energy: -121.214 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -178.389 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3248.223081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.223081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.164816 (E_RNA) where: Base-Base interactions energy: -2247.588 where: short stacking energy: -923.436 Base-Backbone interact. energy: -4.715 local terms energy: -998.860991 where: bonds (distance) C4'-P energy: -174.843 bonds (distance) P-C4' energy: -174.663 flat angles C4'-P-C4' energy: -207.619 flat angles P-C4'-P energy: -142.588 tors. eta vs tors. theta energy: -299.147 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -3147.025262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.025262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.893551 (E_RNA) where: Base-Base interactions energy: -2163.135 where: short stacking energy: -920.348 Base-Backbone interact. energy: -3.604 local terms energy: -985.154029 where: bonds (distance) C4'-P energy: -175.587 bonds (distance) P-C4' energy: -182.391 flat angles C4'-P-C4' energy: -198.187 flat angles P-C4'-P energy: -148.731 tors. eta vs tors. theta energy: -280.257 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -3033.518201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.518201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.058819 (E_RNA) where: Base-Base interactions energy: -2099.657 where: short stacking energy: -863.652 Base-Backbone interact. energy: -2.706 local terms energy: -936.696266 where: bonds (distance) C4'-P energy: -169.735 bonds (distance) P-C4' energy: -169.511 flat angles C4'-P-C4' energy: -200.062 flat angles P-C4'-P energy: -127.288 tors. eta vs tors. theta energy: -270.100 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2838.695306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.695306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.339220 (E_RNA) where: Base-Base interactions energy: -1943.941 where: short stacking energy: -801.805 Base-Backbone interact. energy: -2.552 local terms energy: -897.845990 where: bonds (distance) C4'-P energy: -165.076 bonds (distance) P-C4' energy: -176.079 flat angles C4'-P-C4' energy: -185.743 flat angles P-C4'-P energy: -118.946 tors. eta vs tors. theta energy: -252.002 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2872.635355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.635355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.232963 (E_RNA) where: Base-Base interactions energy: -1954.751 where: short stacking energy: -810.013 Base-Backbone interact. energy: -1.864 local terms energy: -919.618058 where: bonds (distance) C4'-P energy: -166.675 bonds (distance) P-C4' energy: -161.056 flat angles C4'-P-C4' energy: -196.919 flat angles P-C4'-P energy: -124.865 tors. eta vs tors. theta energy: -270.103 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2615.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.944902 (E_RNA) where: Base-Base interactions energy: -1784.897 where: short stacking energy: -771.862 Base-Backbone interact. energy: 1.660 local terms energy: -837.707616 where: bonds (distance) C4'-P energy: -163.877 bonds (distance) P-C4' energy: -144.643 flat angles C4'-P-C4' energy: -172.234 flat angles P-C4'-P energy: -119.618 tors. eta vs tors. theta energy: -237.336 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2497.706506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.706506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.546836 (E_RNA) where: Base-Base interactions energy: -1716.748 where: short stacking energy: -728.460 Base-Backbone interact. energy: 5.646 local terms energy: -791.444834 where: bonds (distance) C4'-P energy: -140.964 bonds (distance) P-C4' energy: -150.052 flat angles C4'-P-C4' energy: -173.409 flat angles P-C4'-P energy: -110.900 tors. eta vs tors. theta energy: -216.119 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2286.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.214524 (E_RNA) where: Base-Base interactions energy: -1558.808 where: short stacking energy: -659.692 Base-Backbone interact. energy: -0.131 local terms energy: -744.276216 where: bonds (distance) C4'-P energy: -137.468 bonds (distance) P-C4' energy: -145.174 flat angles C4'-P-C4' energy: -171.732 flat angles P-C4'-P energy: -106.103 tors. eta vs tors. theta energy: -183.800 Dist. restrs. and SS energy: 16.526 (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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2080.167834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.167834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.286541 (E_RNA) where: Base-Base interactions energy: -1415.659 where: short stacking energy: -550.469 Base-Backbone interact. energy: 2.998 local terms energy: -689.625721 where: bonds (distance) C4'-P energy: -134.423 bonds (distance) P-C4' energy: -117.414 flat angles C4'-P-C4' energy: -150.285 flat angles P-C4'-P energy: -107.300 tors. eta vs tors. theta energy: -180.204 Dist. restrs. and SS energy: 22.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -2048.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.110127 (E_RNA) where: Base-Base interactions energy: -1376.961 where: short stacking energy: -545.863 Base-Backbone interact. energy: -4.253 local terms energy: -680.896044 where: bonds (distance) C4'-P energy: -139.375 bonds (distance) P-C4' energy: -127.862 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -97.713 tors. eta vs tors. theta energy: -169.734 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3301.640783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3301.640783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3304.838426 (E_RNA) where: Base-Base interactions energy: -2303.382 where: short stacking energy: -916.709 Base-Backbone interact. energy: -1.313 local terms energy: -1000.142575 where: bonds (distance) C4'-P energy: -168.250 bonds (distance) P-C4' energy: -167.261 flat angles C4'-P-C4' energy: -220.890 flat angles P-C4'-P energy: -142.204 tors. eta vs tors. theta energy: -301.537 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -3160.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.498146 (E_RNA) where: Base-Base interactions energy: -2202.432 where: short stacking energy: -898.267 Base-Backbone interact. energy: -3.764 local terms energy: -958.301902 where: bonds (distance) C4'-P energy: -170.347 bonds (distance) P-C4' energy: -163.350 flat angles C4'-P-C4' energy: -199.918 flat angles P-C4'-P energy: -149.323 tors. eta vs tors. theta energy: -275.364 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -3030.130581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.766854 (E_RNA) where: Base-Base interactions energy: -2107.251 where: short stacking energy: -864.465 Base-Backbone interact. energy: -6.221 local terms energy: -921.294227 where: bonds (distance) C4'-P energy: -163.483 bonds (distance) P-C4' energy: -169.630 flat angles C4'-P-C4' energy: -195.887 flat angles P-C4'-P energy: -123.660 tors. eta vs tors. theta energy: -268.633 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2840.356678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.356678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.794638 (E_RNA) where: Base-Base interactions energy: -1939.192 where: short stacking energy: -779.599 Base-Backbone interact. energy: -4.266 local terms energy: -906.336885 where: bonds (distance) C4'-P energy: -143.335 bonds (distance) P-C4' energy: -180.898 flat angles C4'-P-C4' energy: -197.081 flat angles P-C4'-P energy: -145.624 tors. eta vs tors. theta energy: -239.398 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2862.627422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.627422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.274400 (E_RNA) where: Base-Base interactions energy: -1971.178 where: short stacking energy: -820.403 Base-Backbone interact. energy: -1.918 local terms energy: -896.178258 where: bonds (distance) C4'-P energy: -157.903 bonds (distance) P-C4' energy: -151.198 flat angles C4'-P-C4' energy: -193.853 flat angles P-C4'-P energy: -130.993 tors. eta vs tors. theta energy: -262.231 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2619.467587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.467587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.430258 (E_RNA) where: Base-Base interactions energy: -1800.344 where: short stacking energy: -734.012 Base-Backbone interact. energy: 1.154 local terms energy: -825.240984 where: bonds (distance) C4'-P energy: -153.848 bonds (distance) P-C4' energy: -143.662 flat angles C4'-P-C4' energy: -188.190 flat angles P-C4'-P energy: -106.586 tors. eta vs tors. theta energy: -232.955 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2470.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.744967 (E_RNA) where: Base-Base interactions energy: -1704.880 where: short stacking energy: -711.165 Base-Backbone interact. energy: 1.247 local terms energy: -771.111524 where: bonds (distance) C4'-P energy: -128.460 bonds (distance) P-C4' energy: -162.850 flat angles C4'-P-C4' energy: -152.160 flat angles P-C4'-P energy: -115.917 tors. eta vs tors. theta energy: -211.724 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2251.221940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.711537 (E_RNA) where: Base-Base interactions energy: -1506.648 where: short stacking energy: -596.675 Base-Backbone interact. energy: -4.068 local terms energy: -754.995024 where: bonds (distance) C4'-P energy: -128.343 bonds (distance) P-C4' energy: -153.454 flat angles C4'-P-C4' energy: -178.077 flat angles P-C4'-P energy: -112.013 tors. eta vs tors. theta energy: -183.109 Dist. restrs. and SS energy: 14.490 (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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2099.767864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.767864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.947991 (E_RNA) where: Base-Base interactions energy: -1400.913 where: short stacking energy: -585.569 Base-Backbone interact. energy: -3.737 local terms energy: -717.297802 where: bonds (distance) C4'-P energy: -144.026 bonds (distance) P-C4' energy: -167.566 flat angles C4'-P-C4' energy: -163.454 flat angles P-C4'-P energy: -96.719 tors. eta vs tors. theta energy: -145.532 Dist. restrs. and SS energy: 22.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -2019.383934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.383934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.392781 (E_RNA) where: Base-Base interactions energy: -1359.199 where: short stacking energy: -543.335 Base-Backbone interact. energy: 0.110 local terms energy: -682.304013 where: bonds (distance) C4'-P energy: -127.612 bonds (distance) P-C4' energy: -143.622 flat angles C4'-P-C4' energy: -173.810 flat angles P-C4'-P energy: -80.848 tors. eta vs tors. theta energy: -156.411 Dist. restrs. and SS energy: 22.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3274.664402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.664402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.780152 (E_RNA) where: Base-Base interactions energy: -2279.516 where: short stacking energy: -907.354 Base-Backbone interact. energy: -1.609 local terms energy: -996.655500 where: bonds (distance) C4'-P energy: -181.858 bonds (distance) P-C4' energy: -189.399 flat angles C4'-P-C4' energy: -216.608 flat angles P-C4'-P energy: -119.231 tors. eta vs tors. theta energy: -289.559 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -3135.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.994571 (E_RNA) where: Base-Base interactions energy: -2134.400 where: short stacking energy: -885.932 Base-Backbone interact. energy: -6.115 local terms energy: -997.479217 where: bonds (distance) C4'-P energy: -179.262 bonds (distance) P-C4' energy: -196.338 flat angles C4'-P-C4' energy: -220.839 flat angles P-C4'-P energy: -122.267 tors. eta vs tors. theta energy: -278.772 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -3046.540168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.540168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.934718 (E_RNA) where: Base-Base interactions energy: -2103.653 where: short stacking energy: -825.473 Base-Backbone interact. energy: 0.456 local terms energy: -946.737165 where: bonds (distance) C4'-P energy: -165.421 bonds (distance) P-C4' energy: -185.321 flat angles C4'-P-C4' energy: -185.062 flat angles P-C4'-P energy: -142.307 tors. eta vs tors. theta energy: -268.627 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2852.638373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.638373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.512203 (E_RNA) where: Base-Base interactions energy: -1976.567 where: short stacking energy: -834.061 Base-Backbone interact. energy: -3.525 local terms energy: -881.419939 where: bonds (distance) C4'-P energy: -151.392 bonds (distance) P-C4' energy: -146.659 flat angles C4'-P-C4' energy: -204.879 flat angles P-C4'-P energy: -125.480 tors. eta vs tors. theta energy: -253.009 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2902.644090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.644090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.912670 (E_RNA) where: Base-Base interactions energy: -1990.962 where: short stacking energy: -846.231 Base-Backbone interact. energy: -1.180 local terms energy: -913.770734 where: bonds (distance) C4'-P energy: -144.598 bonds (distance) P-C4' energy: -177.630 flat angles C4'-P-C4' energy: -198.129 flat angles P-C4'-P energy: -123.007 tors. eta vs tors. theta energy: -270.407 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2622.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.348159 (E_RNA) where: Base-Base interactions energy: -1772.554 where: short stacking energy: -739.408 Base-Backbone interact. energy: 0.127 local terms energy: -853.920935 where: bonds (distance) C4'-P energy: -154.693 bonds (distance) P-C4' energy: -155.521 flat angles C4'-P-C4' energy: -174.314 flat angles P-C4'-P energy: -129.852 tors. eta vs tors. theta energy: -239.542 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2461.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.430650 (E_RNA) where: Base-Base interactions energy: -1666.159 where: short stacking energy: -688.965 Base-Backbone interact. energy: -1.658 local terms energy: -802.613651 where: bonds (distance) C4'-P energy: -156.027 bonds (distance) P-C4' energy: -139.732 flat angles C4'-P-C4' energy: -176.741 flat angles P-C4'-P energy: -125.780 tors. eta vs tors. theta energy: -204.333 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2241.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.249298 (E_RNA) where: Base-Base interactions energy: -1531.326 where: short stacking energy: -600.036 Base-Backbone interact. energy: -0.158 local terms energy: -724.765560 where: bonds (distance) C4'-P energy: -136.408 bonds (distance) P-C4' energy: -146.746 flat angles C4'-P-C4' energy: -154.312 flat angles P-C4'-P energy: -107.046 tors. eta vs tors. theta energy: -180.253 Dist. restrs. and SS energy: 14.890 (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: 365 Temperature: 1.300000 Total energy: -2113.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.481863 (E_RNA) where: Base-Base interactions energy: -1414.491 where: short stacking energy: -579.298 Base-Backbone interact. energy: -2.430 local terms energy: -715.560784 where: bonds (distance) C4'-P energy: -155.538 bonds (distance) P-C4' energy: -168.554 flat angles C4'-P-C4' energy: -154.006 flat angles P-C4'-P energy: -93.368 tors. eta vs tors. theta energy: -144.095 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1981.001856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.332057 (E_RNA) where: Base-Base interactions energy: -1361.340 where: short stacking energy: -530.106 Base-Backbone interact. energy: 1.468 local terms energy: -640.459563 where: bonds (distance) C4'-P energy: -130.806 bonds (distance) P-C4' energy: -114.291 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -113.114 tors. eta vs tors. theta energy: -141.529 Dist. restrs. and SS energy: 19.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -3273.577578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.577578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3276.141497 (E_RNA) where: Base-Base interactions energy: -2261.256 where: short stacking energy: -911.138 Base-Backbone interact. energy: -4.599 local terms energy: -1010.286447 where: bonds (distance) C4'-P energy: -183.440 bonds (distance) P-C4' energy: -188.998 flat angles C4'-P-C4' energy: -203.274 flat angles P-C4'-P energy: -140.968 tors. eta vs tors. theta energy: -293.607 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -3102.182631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.182631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.545333 (E_RNA) where: Base-Base interactions energy: -2148.980 where: short stacking energy: -887.895 Base-Backbone interact. energy: -1.775 local terms energy: -961.790593 where: bonds (distance) C4'-P energy: -179.589 bonds (distance) P-C4' energy: -172.540 flat angles C4'-P-C4' energy: -201.607 flat angles P-C4'-P energy: -138.213 tors. eta vs tors. theta energy: -269.842 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -3049.046310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.046310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.942381 (E_RNA) where: Base-Base interactions energy: -2112.999 where: short stacking energy: -878.067 Base-Backbone interact. energy: -5.463 local terms energy: -936.480102 where: bonds (distance) C4'-P energy: -155.466 bonds (distance) P-C4' energy: -166.691 flat angles C4'-P-C4' energy: -197.399 flat angles P-C4'-P energy: -129.466 tors. eta vs tors. theta energy: -287.458 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2817.399380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.399380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.550040 (E_RNA) where: Base-Base interactions energy: -1931.729 where: short stacking energy: -800.491 Base-Backbone interact. energy: 1.926 local terms energy: -897.747420 where: bonds (distance) C4'-P energy: -163.104 bonds (distance) P-C4' energy: -176.306 flat angles C4'-P-C4' energy: -213.940 flat angles P-C4'-P energy: -99.296 tors. eta vs tors. theta energy: -245.101 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2893.140936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.140936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.295793 (E_RNA) where: Base-Base interactions energy: -1993.541 where: short stacking energy: -846.070 Base-Backbone interact. energy: -2.798 local terms energy: -900.956840 where: bonds (distance) C4'-P energy: -173.186 bonds (distance) P-C4' energy: -163.539 flat angles C4'-P-C4' energy: -174.084 flat angles P-C4'-P energy: -120.418 tors. eta vs tors. theta energy: -269.729 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2593.890387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.890387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.876290 (E_RNA) where: Base-Base interactions energy: -1750.516 where: short stacking energy: -742.565 Base-Backbone interact. energy: 2.184 local terms energy: -849.544769 where: bonds (distance) C4'-P energy: -150.194 bonds (distance) P-C4' energy: -165.222 flat angles C4'-P-C4' energy: -183.933 flat angles P-C4'-P energy: -116.727 tors. eta vs tors. theta energy: -233.468 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2476.165167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.165167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.683858 (E_RNA) where: Base-Base interactions energy: -1675.981 where: short stacking energy: -680.922 Base-Backbone interact. energy: -2.797 local terms energy: -802.906052 where: bonds (distance) C4'-P energy: -174.012 bonds (distance) P-C4' energy: -153.822 flat angles C4'-P-C4' energy: -165.931 flat angles P-C4'-P energy: -103.467 tors. eta vs tors. theta energy: -205.675 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. 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: -2280.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.428256 (E_RNA) where: Base-Base interactions energy: -1546.490 where: short stacking energy: -623.911 Base-Backbone interact. energy: 0.219 local terms energy: -744.156698 where: bonds (distance) C4'-P energy: -159.200 bonds (distance) P-C4' energy: -145.824 flat angles C4'-P-C4' energy: -150.695 flat angles P-C4'-P energy: -106.444 tors. eta vs tors. theta energy: -181.993 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2051.206897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.206897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.923527 (E_RNA) where: Base-Base interactions energy: -1402.691 where: short stacking energy: -584.628 Base-Backbone interact. energy: -1.742 local terms energy: -662.490324 where: bonds (distance) C4'-P energy: -148.656 bonds (distance) P-C4' energy: -139.772 flat angles C4'-P-C4' energy: -160.456 flat angles P-C4'-P energy: -72.686 tors. eta vs tors. theta energy: -140.920 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1964.355157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.355157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.980908 (E_RNA) where: Base-Base interactions energy: -1342.948 where: short stacking energy: -534.043 Base-Backbone interact. energy: -3.123 local terms energy: -636.909755 where: bonds (distance) C4'-P energy: -125.728 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -85.914 tors. eta vs tors. theta energy: -145.343 Dist. restrs. and SS energy: 18.626 (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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -3260.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.884824 (E_RNA) where: Base-Base interactions energy: -2269.028 where: short stacking energy: -897.314 Base-Backbone interact. energy: -5.669 local terms energy: -989.187701 where: bonds (distance) C4'-P energy: -168.043 bonds (distance) P-C4' energy: -184.960 flat angles C4'-P-C4' energy: -209.252 flat angles P-C4'-P energy: -131.994 tors. eta vs tors. theta energy: -294.939 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -3116.889290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.889290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.761952 (E_RNA) where: Base-Base interactions energy: -2139.539 where: short stacking energy: -870.758 Base-Backbone interact. energy: -4.352 local terms energy: -978.870969 where: bonds (distance) C4'-P energy: -186.030 bonds (distance) P-C4' energy: -184.291 flat angles C4'-P-C4' energy: -208.124 flat angles P-C4'-P energy: -131.504 tors. eta vs tors. theta energy: -268.921 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -3046.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.204172 (E_RNA) where: Base-Base interactions energy: -2108.790 where: short stacking energy: -839.635 Base-Backbone interact. energy: -4.524 local terms energy: -938.890821 where: bonds (distance) C4'-P energy: -175.184 bonds (distance) P-C4' energy: -168.760 flat angles C4'-P-C4' energy: -196.468 flat angles P-C4'-P energy: -132.505 tors. eta vs tors. theta energy: -265.974 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2883.431190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.431190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.503330 (E_RNA) where: Base-Base interactions energy: -1963.951 where: short stacking energy: -817.464 Base-Backbone interact. energy: -4.552 local terms energy: -927.999840 where: bonds (distance) C4'-P energy: -168.483 bonds (distance) P-C4' energy: -173.348 flat angles C4'-P-C4' energy: -201.437 flat angles P-C4'-P energy: -121.609 tors. eta vs tors. theta energy: -263.123 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2847.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.953204 (E_RNA) where: Base-Base interactions energy: -1961.956 where: short stacking energy: -832.733 Base-Backbone interact. energy: -0.098 local terms energy: -888.899018 where: bonds (distance) C4'-P energy: -161.614 bonds (distance) P-C4' energy: -165.989 flat angles C4'-P-C4' energy: -176.407 flat angles P-C4'-P energy: -124.305 tors. eta vs tors. theta energy: -260.585 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2577.335716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.493732 (E_RNA) where: Base-Base interactions energy: -1732.570 where: short stacking energy: -741.979 Base-Backbone interact. energy: -3.080 local terms energy: -847.843573 where: bonds (distance) C4'-P energy: -151.979 bonds (distance) P-C4' energy: -173.452 flat angles C4'-P-C4' energy: -174.801 flat angles P-C4'-P energy: -118.783 tors. eta vs tors. theta energy: -228.828 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2505.304259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.304259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.668284 (E_RNA) where: Base-Base interactions energy: -1692.687 where: short stacking energy: -682.528 Base-Backbone interact. energy: 0.165 local terms energy: -820.146642 where: bonds (distance) C4'-P energy: -151.899 bonds (distance) P-C4' energy: -165.182 flat angles C4'-P-C4' energy: -172.482 flat angles P-C4'-P energy: -114.056 tors. eta vs tors. theta energy: -216.527 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2262.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.428889 (E_RNA) where: Base-Base interactions energy: -1580.559 where: short stacking energy: -621.424 Base-Backbone interact. energy: -1.389 local terms energy: -694.481591 where: bonds (distance) C4'-P energy: -140.059 bonds (distance) P-C4' energy: -151.250 flat angles C4'-P-C4' energy: -139.530 flat angles P-C4'-P energy: -92.882 tors. eta vs tors. theta energy: -170.760 Dist. restrs. and SS energy: 13.787 (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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2100.123017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.123017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.685128 (E_RNA) where: Base-Base interactions energy: -1436.236 where: short stacking energy: -567.515 Base-Backbone interact. energy: 1.495 local terms energy: -684.945103 where: bonds (distance) C4'-P energy: -130.658 bonds (distance) P-C4' energy: -150.631 flat angles C4'-P-C4' energy: -154.951 flat angles P-C4'-P energy: -90.373 tors. eta vs tors. theta energy: -158.331 Dist. restrs. and SS energy: 19.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1846.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.083397 (E_RNA) where: Base-Base interactions energy: -1252.449 where: short stacking energy: -512.291 Base-Backbone interact. energy: -0.444 local terms energy: -637.190468 where: bonds (distance) C4'-P energy: -130.057 bonds (distance) P-C4' energy: -150.826 flat angles C4'-P-C4' energy: -137.569 flat angles P-C4'-P energy: -92.927 tors. eta vs tors. theta energy: -125.812 Dist. restrs. and SS energy: 43.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -3238.815426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.815426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3241.927062 (E_RNA) where: Base-Base interactions energy: -2242.266 where: short stacking energy: -900.885 Base-Backbone interact. energy: -4.455 local terms energy: -995.206180 where: bonds (distance) C4'-P energy: -199.243 bonds (distance) P-C4' energy: -164.964 flat angles C4'-P-C4' energy: -207.461 flat angles P-C4'-P energy: -132.740 tors. eta vs tors. theta energy: -290.798 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -3146.545245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.545245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.730850 (E_RNA) where: Base-Base interactions energy: -2168.866 where: short stacking energy: -901.047 Base-Backbone interact. energy: -6.412 local terms energy: -976.453315 where: bonds (distance) C4'-P energy: -179.500 bonds (distance) P-C4' energy: -190.680 flat angles C4'-P-C4' energy: -205.455 flat angles P-C4'-P energy: -133.374 tors. eta vs tors. theta energy: -267.446 Dist. restrs. and SS energy: 5.186 (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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -3038.298523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.298523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.898129 (E_RNA) where: Base-Base interactions energy: -2098.794 where: short stacking energy: -856.336 Base-Backbone interact. energy: 2.037 local terms energy: -951.140247 where: bonds (distance) C4'-P energy: -167.570 bonds (distance) P-C4' energy: -194.273 flat angles C4'-P-C4' energy: -199.019 flat angles P-C4'-P energy: -121.278 tors. eta vs tors. theta energy: -269.001 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2904.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.524119 (E_RNA) where: Base-Base interactions energy: -2010.202 where: short stacking energy: -828.149 Base-Backbone interact. energy: -1.160 local terms energy: -903.161757 where: bonds (distance) C4'-P energy: -160.472 bonds (distance) P-C4' energy: -157.336 flat angles C4'-P-C4' energy: -177.462 flat angles P-C4'-P energy: -147.408 tors. eta vs tors. theta energy: -260.483 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2855.920301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.609756 (E_RNA) where: Base-Base interactions energy: -1962.761 where: short stacking energy: -821.693 Base-Backbone interact. energy: -1.823 local terms energy: -900.025162 where: bonds (distance) C4'-P energy: -155.491 bonds (distance) P-C4' energy: -156.258 flat angles C4'-P-C4' energy: -188.290 flat angles P-C4'-P energy: -135.329 tors. eta vs tors. theta energy: -264.658 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2583.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.101609 (E_RNA) where: Base-Base interactions energy: -1749.925 where: short stacking energy: -737.906 Base-Backbone interact. energy: -1.240 local terms energy: -845.936973 where: bonds (distance) C4'-P energy: -156.965 bonds (distance) P-C4' energy: -164.782 flat angles C4'-P-C4' energy: -179.082 flat angles P-C4'-P energy: -111.610 tors. eta vs tors. theta energy: -233.497 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2519.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.693846 (E_RNA) where: Base-Base interactions energy: -1719.179 where: short stacking energy: -686.907 Base-Backbone interact. energy: 0.801 local terms energy: -805.315599 where: bonds (distance) C4'-P energy: -134.303 bonds (distance) P-C4' energy: -141.845 flat angles C4'-P-C4' energy: -194.323 flat angles P-C4'-P energy: -113.942 tors. eta vs tors. theta energy: -220.902 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2217.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.309203 (E_RNA) where: Base-Base interactions energy: -1510.881 where: short stacking energy: -606.053 Base-Backbone interact. energy: 1.331 local terms energy: -732.758987 where: bonds (distance) C4'-P energy: -148.848 bonds (distance) P-C4' energy: -129.740 flat angles C4'-P-C4' energy: -173.663 flat angles P-C4'-P energy: -103.139 tors. eta vs tors. theta energy: -177.369 Dist. restrs. and SS energy: 25.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2133.393373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.393373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.403424 (E_RNA) where: Base-Base interactions energy: -1467.479 where: short stacking energy: -589.603 Base-Backbone interact. energy: -1.924 local terms energy: -683.000959 where: bonds (distance) C4'-P energy: -124.728 bonds (distance) P-C4' energy: -138.876 flat angles C4'-P-C4' energy: -172.203 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -169.027 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -2011.620549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.620549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.716043 (E_RNA) where: Base-Base interactions energy: -1352.855 where: short stacking energy: -531.866 Base-Backbone interact. energy: 0.044 local terms energy: -680.905809 where: bonds (distance) C4'-P energy: -136.553 bonds (distance) P-C4' energy: -126.930 flat angles C4'-P-C4' energy: -142.888 flat angles P-C4'-P energy: -101.103 tors. eta vs tors. theta energy: -173.433 Dist. restrs. and SS energy: 22.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -3241.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3245.256394 (E_RNA) where: Base-Base interactions energy: -2248.447 where: short stacking energy: -877.519 Base-Backbone interact. energy: -1.910 local terms energy: -994.899400 where: bonds (distance) C4'-P energy: -167.631 bonds (distance) P-C4' energy: -177.907 flat angles C4'-P-C4' energy: -220.233 flat angles P-C4'-P energy: -147.903 tors. eta vs tors. theta energy: -281.226 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -3136.026795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.026795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.610607 (E_RNA) where: Base-Base interactions energy: -2165.280 where: short stacking energy: -917.964 Base-Backbone interact. energy: 3.311 local terms energy: -979.641643 where: bonds (distance) C4'-P energy: -168.570 bonds (distance) P-C4' energy: -180.717 flat angles C4'-P-C4' energy: -212.105 flat angles P-C4'-P energy: -131.936 tors. eta vs tors. theta energy: -286.313 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -3018.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.843903 (E_RNA) where: Base-Base interactions energy: -2085.253 where: short stacking energy: -850.609 Base-Backbone interact. energy: -2.213 local terms energy: -937.378292 where: bonds (distance) C4'-P energy: -180.584 bonds (distance) P-C4' energy: -164.330 flat angles C4'-P-C4' energy: -192.493 flat angles P-C4'-P energy: -137.316 tors. eta vs tors. theta energy: -262.655 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2918.639814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.639814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.974536 (E_RNA) where: Base-Base interactions energy: -2020.334 where: short stacking energy: -814.245 Base-Backbone interact. energy: -0.330 local terms energy: -902.311142 where: bonds (distance) C4'-P energy: -150.373 bonds (distance) P-C4' energy: -158.284 flat angles C4'-P-C4' energy: -214.233 flat angles P-C4'-P energy: -113.798 tors. eta vs tors. theta energy: -265.623 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2779.446035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.446035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.399897 (E_RNA) where: Base-Base interactions energy: -1891.306 where: short stacking energy: -780.408 Base-Backbone interact. energy: -2.979 local terms energy: -895.115076 where: bonds (distance) C4'-P energy: -167.567 bonds (distance) P-C4' energy: -163.894 flat angles C4'-P-C4' energy: -188.942 flat angles P-C4'-P energy: -120.283 tors. eta vs tors. theta energy: -254.429 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2589.900570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.900570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.989058 (E_RNA) where: Base-Base interactions energy: -1723.656 where: short stacking energy: -699.581 Base-Backbone interact. energy: -0.003 local terms energy: -873.330868 where: bonds (distance) C4'-P energy: -171.261 bonds (distance) P-C4' energy: -173.927 flat angles C4'-P-C4' energy: -193.949 flat angles P-C4'-P energy: -125.966 tors. eta vs tors. theta energy: -208.229 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2459.780833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.780833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.656435 (E_RNA) where: Base-Base interactions energy: -1697.665 where: short stacking energy: -689.343 Base-Backbone interact. energy: 1.716 local terms energy: -769.707432 where: bonds (distance) C4'-P energy: -150.319 bonds (distance) P-C4' energy: -158.862 flat angles C4'-P-C4' energy: -157.138 flat angles P-C4'-P energy: -97.585 tors. eta vs tors. theta energy: -205.803 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2253.196864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.972351 (E_RNA) where: Base-Base interactions energy: -1526.064 where: short stacking energy: -619.280 Base-Backbone interact. energy: -2.933 local terms energy: -734.975603 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -158.905 flat angles C4'-P-C4' energy: -172.240 flat angles P-C4'-P energy: -94.792 tors. eta vs tors. theta energy: -169.055 Dist. restrs. and SS energy: 10.775 (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: 369 Temperature: 1.300000 Total energy: -2148.670033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.865569 (E_RNA) where: Base-Base interactions energy: -1436.093 where: short stacking energy: -603.299 Base-Backbone interact. energy: -2.997 local terms energy: -727.775460 where: bonds (distance) C4'-P energy: -137.327 bonds (distance) P-C4' energy: -154.853 flat angles C4'-P-C4' energy: -171.146 flat angles P-C4'-P energy: -92.740 tors. eta vs tors. theta energy: -171.709 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1975.475079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.475079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.316331 (E_RNA) where: Base-Base interactions energy: -1321.843 where: short stacking energy: -534.771 Base-Backbone interact. energy: 0.072 local terms energy: -681.545348 where: bonds (distance) C4'-P energy: -143.576 bonds (distance) P-C4' energy: -166.135 flat angles C4'-P-C4' energy: -149.075 flat angles P-C4'-P energy: -87.349 tors. eta vs tors. theta energy: -135.410 Dist. restrs. and SS energy: 27.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -3249.642635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3249.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3253.089024 (E_RNA) where: Base-Base interactions energy: -2261.400 where: short stacking energy: -874.437 Base-Backbone interact. energy: 1.594 local terms energy: -993.283316 where: bonds (distance) C4'-P energy: -186.132 bonds (distance) P-C4' energy: -183.996 flat angles C4'-P-C4' energy: -205.418 flat angles P-C4'-P energy: -130.265 tors. eta vs tors. theta energy: -287.473 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -3081.762522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.762522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.413859 (E_RNA) where: Base-Base interactions energy: -2118.213 where: short stacking energy: -873.585 Base-Backbone interact. energy: -1.750 local terms energy: -967.449996 where: bonds (distance) C4'-P energy: -172.577 bonds (distance) P-C4' energy: -179.538 flat angles C4'-P-C4' energy: -202.604 flat angles P-C4'-P energy: -146.326 tors. eta vs tors. theta energy: -266.405 Dist. restrs. and SS energy: 5.651 (S_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: 370 Temperature: 1.000000 Total energy: -3025.352839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.352839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.799869 (E_RNA) where: Base-Base interactions energy: -2092.607 where: short stacking energy: -828.115 Base-Backbone interact. energy: 2.138 local terms energy: -938.330663 where: bonds (distance) C4'-P energy: -174.742 bonds (distance) P-C4' energy: -166.136 flat angles C4'-P-C4' energy: -192.115 flat angles P-C4'-P energy: -131.767 tors. eta vs tors. theta energy: -273.570 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2909.607460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.607460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.573258 (E_RNA) where: Base-Base interactions energy: -1960.825 where: short stacking energy: -820.974 Base-Backbone interact. energy: -4.827 local terms energy: -946.920955 where: bonds (distance) C4'-P energy: -168.824 bonds (distance) P-C4' energy: -175.420 flat angles C4'-P-C4' energy: -206.225 flat angles P-C4'-P energy: -127.916 tors. eta vs tors. theta energy: -268.536 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2732.749579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.749579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.472425 (E_RNA) where: Base-Base interactions energy: -1870.946 where: short stacking energy: -782.976 Base-Backbone interact. energy: -4.897 local terms energy: -865.629909 where: bonds (distance) C4'-P energy: -164.694 bonds (distance) P-C4' energy: -159.760 flat angles C4'-P-C4' energy: -178.434 flat angles P-C4'-P energy: -120.478 tors. eta vs tors. theta energy: -242.264 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2532.943398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.943398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.493952 (E_RNA) where: Base-Base interactions energy: -1712.766 where: short stacking energy: -696.655 Base-Backbone interact. energy: -1.420 local terms energy: -824.307593 where: bonds (distance) C4'-P energy: -165.150 bonds (distance) P-C4' energy: -145.666 flat angles C4'-P-C4' energy: -183.026 flat angles P-C4'-P energy: -116.900 tors. eta vs tors. theta energy: -213.566 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2493.860983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.860983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.988429 (E_RNA) where: Base-Base interactions energy: -1738.538 where: short stacking energy: -716.169 Base-Backbone interact. energy: -3.430 local terms energy: -759.019919 where: bonds (distance) C4'-P energy: -142.209 bonds (distance) P-C4' energy: -121.838 flat angles C4'-P-C4' energy: -162.631 flat angles P-C4'-P energy: -108.580 tors. eta vs tors. theta energy: -223.762 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2316.470428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.470428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.848716 (E_RNA) where: Base-Base interactions energy: -1604.902 where: short stacking energy: -620.839 Base-Backbone interact. energy: -0.830 local terms energy: -720.117415 where: bonds (distance) C4'-P energy: -115.308 bonds (distance) P-C4' energy: -168.293 flat angles C4'-P-C4' energy: -156.608 flat angles P-C4'-P energy: -92.530 tors. eta vs tors. theta energy: -187.379 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: 370 Temperature: 1.300000 Total energy: -2172.231844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.231844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.338552 (E_RNA) where: Base-Base interactions energy: -1447.355 where: short stacking energy: -614.642 Base-Backbone interact. energy: 0.124 local terms energy: -750.108179 where: bonds (distance) C4'-P energy: -159.669 bonds (distance) P-C4' energy: -135.985 flat angles C4'-P-C4' energy: -163.080 flat angles P-C4'-P energy: -118.996 tors. eta vs tors. theta energy: -172.379 Dist. restrs. and SS energy: 25.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1996.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.955229 (E_RNA) where: Base-Base interactions energy: -1360.826 where: short stacking energy: -535.786 Base-Backbone interact. energy: 0.219 local terms energy: -643.348539 where: bonds (distance) C4'-P energy: -116.865 bonds (distance) P-C4' energy: -147.009 flat angles C4'-P-C4' energy: -171.950 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -153.599 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -3245.276911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3245.276911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3249.509702 (E_RNA) where: Base-Base interactions energy: -2266.228 where: short stacking energy: -905.461 Base-Backbone interact. energy: 4.306 local terms energy: -987.586899 where: bonds (distance) C4'-P energy: -175.196 bonds (distance) P-C4' energy: -166.045 flat angles C4'-P-C4' energy: -206.173 flat angles P-C4'-P energy: -148.815 tors. eta vs tors. theta energy: -291.357 Dist. restrs. and SS energy: 4.233 (S_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: 371 Temperature: 0.950000 Total energy: -3080.698997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.698997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.411689 (E_RNA) where: Base-Base interactions energy: -2130.551 where: short stacking energy: -873.268 Base-Backbone interact. energy: -6.451 local terms energy: -948.409929 where: bonds (distance) C4'-P energy: -158.454 bonds (distance) P-C4' energy: -176.558 flat angles C4'-P-C4' energy: -198.030 flat angles P-C4'-P energy: -137.413 tors. eta vs tors. theta energy: -277.955 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -3056.145070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.145070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.261142 (E_RNA) where: Base-Base interactions energy: -2126.877 where: short stacking energy: -844.472 Base-Backbone interact. energy: -2.907 local terms energy: -932.476876 where: bonds (distance) C4'-P energy: -164.207 bonds (distance) P-C4' energy: -173.631 flat angles C4'-P-C4' energy: -198.977 flat angles P-C4'-P energy: -113.935 tors. eta vs tors. theta energy: -281.727 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2944.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.309400 (E_RNA) where: Base-Base interactions energy: -2013.518 where: short stacking energy: -815.940 Base-Backbone interact. energy: -0.260 local terms energy: -933.530832 where: bonds (distance) C4'-P energy: -167.046 bonds (distance) P-C4' energy: -164.527 flat angles C4'-P-C4' energy: -183.435 flat angles P-C4'-P energy: -151.097 tors. eta vs tors. theta energy: -267.426 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2775.406195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.406195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.604640 (E_RNA) where: Base-Base interactions energy: -1911.565 where: short stacking energy: -800.233 Base-Backbone interact. energy: -2.729 local terms energy: -865.310871 where: bonds (distance) C4'-P energy: -149.192 bonds (distance) P-C4' energy: -164.623 flat angles C4'-P-C4' energy: -194.373 flat angles P-C4'-P energy: -115.365 tors. eta vs tors. theta energy: -241.759 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2593.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.492588 (E_RNA) where: Base-Base interactions energy: -1782.502 where: short stacking energy: -742.466 Base-Backbone interact. energy: 1.500 local terms energy: -821.490915 where: bonds (distance) C4'-P energy: -141.224 bonds (distance) P-C4' energy: -164.576 flat angles C4'-P-C4' energy: -188.856 flat angles P-C4'-P energy: -115.771 tors. eta vs tors. theta energy: -211.066 Dist. restrs. and SS energy: 8.918 (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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2457.602480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.602480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.522500 (E_RNA) where: Base-Base interactions energy: -1648.205 where: short stacking energy: -675.986 Base-Backbone interact. energy: 2.220 local terms energy: -818.537661 where: bonds (distance) C4'-P energy: -168.355 bonds (distance) P-C4' energy: -162.473 flat angles C4'-P-C4' energy: -157.266 flat angles P-C4'-P energy: -118.020 tors. eta vs tors. theta energy: -212.423 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2220.640945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.640945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.058620 (E_RNA) where: Base-Base interactions energy: -1508.618 where: short stacking energy: -600.668 Base-Backbone interact. energy: -4.416 local terms energy: -722.024804 where: bonds (distance) C4'-P energy: -165.770 bonds (distance) P-C4' energy: -118.228 flat angles C4'-P-C4' energy: -159.037 flat angles P-C4'-P energy: -108.633 tors. eta vs tors. theta energy: -170.356 Dist. restrs. and SS energy: 14.418 (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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2115.870753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.870753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.383692 (E_RNA) where: Base-Base interactions energy: -1414.628 where: short stacking energy: -583.951 Base-Backbone interact. energy: -1.482 local terms energy: -722.273372 where: bonds (distance) C4'-P energy: -152.213 bonds (distance) P-C4' energy: -156.084 flat angles C4'-P-C4' energy: -156.445 flat angles P-C4'-P energy: -92.245 tors. eta vs tors. theta energy: -165.286 Dist. restrs. and SS energy: 22.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1991.857033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.857033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.969833 (E_RNA) where: Base-Base interactions energy: -1388.551 where: short stacking energy: -538.933 Base-Backbone interact. energy: -1.764 local terms energy: -628.654313 where: bonds (distance) C4'-P energy: -108.702 bonds (distance) P-C4' energy: -154.878 flat angles C4'-P-C4' energy: -138.320 flat angles P-C4'-P energy: -82.182 tors. eta vs tors. theta energy: -144.573 Dist. restrs. and SS energy: 27.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -3248.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.913404 (E_RNA) where: Base-Base interactions energy: -2263.369 where: short stacking energy: -920.388 Base-Backbone interact. energy: -4.082 local terms energy: -985.463063 where: bonds (distance) C4'-P energy: -175.019 bonds (distance) P-C4' energy: -171.152 flat angles C4'-P-C4' energy: -200.960 flat angles P-C4'-P energy: -148.574 tors. eta vs tors. theta energy: -289.759 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -3089.004343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.004343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.955879 (E_RNA) where: Base-Base interactions energy: -2134.165 where: short stacking energy: -888.235 Base-Backbone interact. energy: 0.675 local terms energy: -962.466450 where: bonds (distance) C4'-P energy: -161.721 bonds (distance) P-C4' energy: -177.466 flat angles C4'-P-C4' energy: -205.551 flat angles P-C4'-P energy: -143.180 tors. eta vs tors. theta energy: -274.549 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -3058.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.098473 (E_RNA) where: Base-Base interactions energy: -2115.259 where: short stacking energy: -862.084 Base-Backbone interact. energy: -2.187 local terms energy: -945.652681 where: bonds (distance) C4'-P energy: -171.772 bonds (distance) P-C4' energy: -179.460 flat angles C4'-P-C4' energy: -196.757 flat angles P-C4'-P energy: -123.970 tors. eta vs tors. theta energy: -273.693 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2954.124965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.124965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.800614 (E_RNA) where: Base-Base interactions energy: -1994.632 where: short stacking energy: -852.414 Base-Backbone interact. energy: -1.073 local terms energy: -963.095126 where: bonds (distance) C4'-P energy: -156.405 bonds (distance) P-C4' energy: -185.131 flat angles C4'-P-C4' energy: -200.491 flat angles P-C4'-P energy: -136.645 tors. eta vs tors. theta energy: -284.423 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2768.060475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.134097 (E_RNA) where: Base-Base interactions energy: -1891.768 where: short stacking energy: -788.316 Base-Backbone interact. energy: 3.068 local terms energy: -884.434013 where: bonds (distance) C4'-P energy: -158.271 bonds (distance) P-C4' energy: -170.151 flat angles C4'-P-C4' energy: -181.576 flat angles P-C4'-P energy: -130.875 tors. eta vs tors. theta energy: -243.561 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2554.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.745605 (E_RNA) where: Base-Base interactions energy: -1757.917 where: short stacking energy: -718.288 Base-Backbone interact. energy: 0.166 local terms energy: -809.994857 where: bonds (distance) C4'-P energy: -145.062 bonds (distance) P-C4' energy: -176.325 flat angles C4'-P-C4' energy: -178.188 flat angles P-C4'-P energy: -106.241 tors. eta vs tors. theta energy: -204.178 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2444.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.232993 (E_RNA) where: Base-Base interactions energy: -1635.344 where: short stacking energy: -709.470 Base-Backbone interact. energy: -2.339 local terms energy: -815.549605 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -159.331 flat angles C4'-P-C4' energy: -185.599 flat angles P-C4'-P energy: -119.383 tors. eta vs tors. theta energy: -210.322 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2299.626619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.626619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.515089 (E_RNA) where: Base-Base interactions energy: -1534.712 where: short stacking energy: -624.259 Base-Backbone interact. energy: 1.396 local terms energy: -778.199882 where: bonds (distance) C4'-P energy: -164.302 bonds (distance) P-C4' energy: -162.119 flat angles C4'-P-C4' energy: -170.790 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -189.736 Dist. restrs. and SS energy: 11.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2114.109134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.109134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.720375 (E_RNA) where: Base-Base interactions energy: -1445.115 where: short stacking energy: -541.429 Base-Backbone interact. energy: -3.483 local terms energy: -676.121713 where: bonds (distance) C4'-P energy: -123.817 bonds (distance) P-C4' energy: -156.421 flat angles C4'-P-C4' energy: -159.483 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -142.207 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. 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: -2022.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.626591 (E_RNA) where: Base-Base interactions energy: -1381.654 where: short stacking energy: -546.019 Base-Backbone interact. energy: -1.836 local terms energy: -661.136564 where: bonds (distance) C4'-P energy: -133.469 bonds (distance) P-C4' energy: -135.638 flat angles C4'-P-C4' energy: -148.147 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -152.445 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3241.329744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.329744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.214131 (E_RNA) where: Base-Base interactions energy: -2234.608 where: short stacking energy: -905.921 Base-Backbone interact. energy: -2.499 local terms energy: -1009.106284 where: bonds (distance) C4'-P energy: -168.892 bonds (distance) P-C4' energy: -188.145 flat angles C4'-P-C4' energy: -210.865 flat angles P-C4'-P energy: -158.215 tors. eta vs tors. theta energy: -282.989 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -3097.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.850549 (E_RNA) where: Base-Base interactions energy: -2150.609 where: short stacking energy: -904.075 Base-Backbone interact. energy: -1.392 local terms energy: -951.850054 where: bonds (distance) C4'-P energy: -182.121 bonds (distance) P-C4' energy: -177.889 flat angles C4'-P-C4' energy: -198.575 flat angles P-C4'-P energy: -122.641 tors. eta vs tors. theta energy: -270.625 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -3010.361559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.361559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.352871 (E_RNA) where: Base-Base interactions energy: -2086.883 where: short stacking energy: -854.034 Base-Backbone interact. energy: 6.358 local terms energy: -935.827800 where: bonds (distance) C4'-P energy: -163.048 bonds (distance) P-C4' energy: -177.862 flat angles C4'-P-C4' energy: -200.782 flat angles P-C4'-P energy: -124.446 tors. eta vs tors. theta energy: -269.690 Dist. restrs. and SS energy: 5.991 (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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2889.084355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.084355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.861923 (E_RNA) where: Base-Base interactions energy: -1976.900 where: short stacking energy: -780.637 Base-Backbone interact. energy: -2.913 local terms energy: -914.048739 where: bonds (distance) C4'-P energy: -162.808 bonds (distance) P-C4' energy: -177.537 flat angles C4'-P-C4' energy: -187.206 flat angles P-C4'-P energy: -129.616 tors. eta vs tors. theta energy: -256.882 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2802.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.460110 (E_RNA) where: Base-Base interactions energy: -1932.112 where: short stacking energy: -803.994 Base-Backbone interact. energy: -1.696 local terms energy: -873.651710 where: bonds (distance) C4'-P energy: -165.782 bonds (distance) P-C4' energy: -165.774 flat angles C4'-P-C4' energy: -184.848 flat angles P-C4'-P energy: -108.810 tors. eta vs tors. theta energy: -248.438 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2562.064719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.824057 (E_RNA) where: Base-Base interactions energy: -1754.364 where: short stacking energy: -707.290 Base-Backbone interact. energy: -1.375 local terms energy: -821.085311 where: bonds (distance) C4'-P energy: -164.022 bonds (distance) P-C4' energy: -156.943 flat angles C4'-P-C4' energy: -182.285 flat angles P-C4'-P energy: -107.435 tors. eta vs tors. theta energy: -210.401 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2454.148266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.148266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.331359 (E_RNA) where: Base-Base interactions energy: -1722.258 where: short stacking energy: -714.879 Base-Backbone interact. energy: 2.905 local terms energy: -739.978466 where: bonds (distance) C4'-P energy: -111.759 bonds (distance) P-C4' energy: -144.944 flat angles C4'-P-C4' energy: -170.975 flat angles P-C4'-P energy: -102.581 tors. eta vs tors. theta energy: -209.719 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2278.666874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.666874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.424470 (E_RNA) where: Base-Base interactions energy: -1562.658 where: short stacking energy: -626.977 Base-Backbone interact. energy: 0.268 local terms energy: -730.034408 where: bonds (distance) C4'-P energy: -147.655 bonds (distance) P-C4' energy: -149.952 flat angles C4'-P-C4' energy: -153.557 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -178.047 Dist. restrs. and SS energy: 13.758 (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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2101.284298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.284298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.831923 (E_RNA) where: Base-Base interactions energy: -1427.092 where: short stacking energy: -567.194 Base-Backbone interact. energy: -1.275 local terms energy: -690.465368 where: bonds (distance) C4'-P energy: -132.595 bonds (distance) P-C4' energy: -145.687 flat angles C4'-P-C4' energy: -156.743 flat angles P-C4'-P energy: -85.580 tors. eta vs tors. theta energy: -169.861 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -2043.201326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.201326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.633748 (E_RNA) where: Base-Base interactions energy: -1419.350 where: short stacking energy: -589.206 Base-Backbone interact. energy: -3.139 local terms energy: -640.144557 where: bonds (distance) C4'-P energy: -142.340 bonds (distance) P-C4' energy: -137.022 flat angles C4'-P-C4' energy: -136.518 flat angles P-C4'-P energy: -75.295 tors. eta vs tors. theta energy: -148.969 Dist. restrs. and SS energy: 19.432 (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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3265.484079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.484079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.102892 (E_RNA) where: Base-Base interactions energy: -2250.379 where: short stacking energy: -905.421 Base-Backbone interact. energy: -2.425 local terms energy: -1015.299032 where: bonds (distance) C4'-P energy: -169.137 bonds (distance) P-C4' energy: -190.825 flat angles C4'-P-C4' energy: -212.217 flat angles P-C4'-P energy: -155.751 tors. eta vs tors. theta energy: -287.368 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -3132.790773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3132.790773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.899585 (E_RNA) where: Base-Base interactions energy: -2154.314 where: short stacking energy: -878.199 Base-Backbone interact. energy: -1.202 local terms energy: -982.383565 where: bonds (distance) C4'-P energy: -185.710 bonds (distance) P-C4' energy: -190.984 flat angles C4'-P-C4' energy: -213.703 flat angles P-C4'-P energy: -130.215 tors. eta vs tors. theta energy: -261.772 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -3034.037466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.037466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.440558 (E_RNA) where: Base-Base interactions energy: -2128.973 where: short stacking energy: -888.102 Base-Backbone interact. energy: -2.794 local terms energy: -905.673480 where: bonds (distance) C4'-P energy: -157.748 bonds (distance) P-C4' energy: -162.726 flat angles C4'-P-C4' energy: -190.425 flat angles P-C4'-P energy: -122.125 tors. eta vs tors. theta energy: -272.649 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2918.107324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.107324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.134423 (E_RNA) where: Base-Base interactions energy: -2025.338 where: short stacking energy: -805.531 Base-Backbone interact. energy: 0.892 local terms energy: -895.688461 where: bonds (distance) C4'-P energy: -158.332 bonds (distance) P-C4' energy: -162.405 flat angles C4'-P-C4' energy: -185.767 flat angles P-C4'-P energy: -129.611 tors. eta vs tors. theta energy: -259.574 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2689.386649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.386649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.277116 (E_RNA) where: Base-Base interactions energy: -1809.814 where: short stacking energy: -744.676 Base-Backbone interact. energy: 0.748 local terms energy: -883.211315 where: bonds (distance) C4'-P energy: -184.258 bonds (distance) P-C4' energy: -174.506 flat angles C4'-P-C4' energy: -178.103 flat angles P-C4'-P energy: -113.498 tors. eta vs tors. theta energy: -232.846 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2644.553514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.553514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.568732 (E_RNA) where: Base-Base interactions energy: -1805.816 where: short stacking energy: -763.559 Base-Backbone interact. energy: 4.448 local terms energy: -848.200670 where: bonds (distance) C4'-P energy: -157.157 bonds (distance) P-C4' energy: -166.307 flat angles C4'-P-C4' energy: -163.393 flat angles P-C4'-P energy: -107.527 tors. eta vs tors. theta energy: -253.817 Dist. restrs. and SS energy: 5.015 (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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2469.203959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.203959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.805401 (E_RNA) where: Base-Base interactions energy: -1685.907 where: short stacking energy: -689.509 Base-Backbone interact. energy: -1.576 local terms energy: -790.322758 where: bonds (distance) C4'-P energy: -139.385 bonds (distance) P-C4' energy: -147.186 flat angles C4'-P-C4' energy: -183.156 flat angles P-C4'-P energy: -104.367 tors. eta vs tors. theta energy: -216.229 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2271.181949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.181949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.829375 (E_RNA) where: Base-Base interactions energy: -1551.390 where: short stacking energy: -630.137 Base-Backbone interact. energy: 3.040 local terms energy: -739.478619 where: bonds (distance) C4'-P energy: -136.860 bonds (distance) P-C4' energy: -146.036 flat angles C4'-P-C4' energy: -170.332 flat angles P-C4'-P energy: -95.241 tors. eta vs tors. theta energy: -191.010 Dist. restrs. and SS energy: 16.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2165.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.066520 (E_RNA) where: Base-Base interactions energy: -1478.973 where: short stacking energy: -593.084 Base-Backbone interact. energy: 0.410 local terms energy: -700.502771 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -138.697 flat angles C4'-P-C4' energy: -156.874 flat angles P-C4'-P energy: -93.527 tors. eta vs tors. theta energy: -177.464 Dist. restrs. and SS energy: 13.962 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1980.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.547343 (E_RNA) where: Base-Base interactions energy: -1393.313 where: short stacking energy: -560.138 Base-Backbone interact. energy: -2.324 local terms energy: -601.909608 where: bonds (distance) C4'-P energy: -142.120 bonds (distance) P-C4' energy: -109.099 flat angles C4'-P-C4' energy: -136.461 flat angles P-C4'-P energy: -75.782 tors. eta vs tors. theta energy: -138.447 Dist. restrs. and SS energy: 17.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3283.772641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.772641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.465640 (E_RNA) where: Base-Base interactions energy: -2270.720 where: short stacking energy: -910.031 Base-Backbone interact. energy: -4.636 local terms energy: -1013.109579 where: bonds (distance) C4'-P energy: -186.711 bonds (distance) P-C4' energy: -183.764 flat angles C4'-P-C4' energy: -206.562 flat angles P-C4'-P energy: -142.131 tors. eta vs tors. theta energy: -293.942 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -3118.262026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.262026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.147729 (E_RNA) where: Base-Base interactions energy: -2143.526 where: short stacking energy: -905.800 Base-Backbone interact. energy: -1.805 local terms energy: -975.817284 where: bonds (distance) C4'-P energy: -176.057 bonds (distance) P-C4' energy: -175.916 flat angles C4'-P-C4' energy: -211.267 flat angles P-C4'-P energy: -137.875 tors. eta vs tors. theta energy: -274.703 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -3072.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.712280 (E_RNA) where: Base-Base interactions energy: -2129.976 where: short stacking energy: -865.493 Base-Backbone interact. energy: 1.626 local terms energy: -949.361944 where: bonds (distance) C4'-P energy: -167.950 bonds (distance) P-C4' energy: -175.659 flat angles C4'-P-C4' energy: -201.240 flat angles P-C4'-P energy: -132.630 tors. eta vs tors. theta energy: -271.882 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2971.704558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.704558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.354616 (E_RNA) where: Base-Base interactions energy: -2061.950 where: short stacking energy: -859.634 Base-Backbone interact. energy: -1.230 local terms energy: -913.173947 where: bonds (distance) C4'-P energy: -136.978 bonds (distance) P-C4' energy: -170.472 flat angles C4'-P-C4' energy: -193.484 flat angles P-C4'-P energy: -147.461 tors. eta vs tors. theta energy: -264.778 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2660.106033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.106033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.441885 (E_RNA) where: Base-Base interactions energy: -1793.756 where: short stacking energy: -741.807 Base-Backbone interact. energy: 0.889 local terms energy: -872.575296 where: bonds (distance) C4'-P energy: -175.969 bonds (distance) P-C4' energy: -175.349 flat angles C4'-P-C4' energy: -191.266 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -231.882 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2655.719394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.719394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.904677 (E_RNA) where: Base-Base interactions energy: -1821.660 where: short stacking energy: -731.494 Base-Backbone interact. energy: 0.490 local terms energy: -838.734771 where: bonds (distance) C4'-P energy: -158.693 bonds (distance) P-C4' energy: -170.077 flat angles C4'-P-C4' energy: -175.036 flat angles P-C4'-P energy: -98.277 tors. eta vs tors. theta energy: -236.652 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2423.671020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.671020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.677041 (E_RNA) where: Base-Base interactions energy: -1637.573 where: short stacking energy: -670.983 Base-Backbone interact. energy: -0.436 local terms energy: -792.667672 where: bonds (distance) C4'-P energy: -171.298 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -165.616 flat angles P-C4'-P energy: -122.288 tors. eta vs tors. theta energy: -180.869 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2328.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.712051 (E_RNA) where: Base-Base interactions energy: -1583.528 where: short stacking energy: -621.478 Base-Backbone interact. energy: -3.595 local terms energy: -759.588197 where: bonds (distance) C4'-P energy: -166.496 bonds (distance) P-C4' energy: -142.052 flat angles C4'-P-C4' energy: -144.727 flat angles P-C4'-P energy: -124.535 tors. eta vs tors. theta energy: -181.777 Dist. restrs. and SS energy: 17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2115.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.277791 (E_RNA) where: Base-Base interactions energy: -1460.799 where: short stacking energy: -542.679 Base-Backbone interact. energy: 0.310 local terms energy: -668.788062 where: bonds (distance) C4'-P energy: -116.903 bonds (distance) P-C4' energy: -164.466 flat angles C4'-P-C4' energy: -148.987 flat angles P-C4'-P energy: -92.039 tors. eta vs tors. theta energy: -146.392 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1956.364555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.979643 (E_RNA) where: Base-Base interactions energy: -1341.167 where: short stacking energy: -570.844 Base-Backbone interact. energy: -2.387 local terms energy: -637.425216 where: bonds (distance) C4'-P energy: -119.426 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -143.508 flat angles P-C4'-P energy: -99.003 tors. eta vs tors. theta energy: -150.665 Dist. restrs. and SS energy: 24.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3254.577658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3254.577658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.580980 (E_RNA) where: Base-Base interactions energy: -2290.042 where: short stacking energy: -922.502 Base-Backbone interact. energy: 4.899 local terms energy: -974.437904 where: bonds (distance) C4'-P energy: -174.775 bonds (distance) P-C4' energy: -168.309 flat angles C4'-P-C4' energy: -213.200 flat angles P-C4'-P energy: -133.172 tors. eta vs tors. theta energy: -284.983 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -3089.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.478104 (E_RNA) where: Base-Base interactions energy: -2135.836 where: short stacking energy: -882.115 Base-Backbone interact. energy: -0.559 local terms energy: -958.083516 where: bonds (distance) C4'-P energy: -165.290 bonds (distance) P-C4' energy: -165.628 flat angles C4'-P-C4' energy: -217.463 flat angles P-C4'-P energy: -140.219 tors. eta vs tors. theta energy: -269.483 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -3028.712373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.712373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.638089 (E_RNA) where: Base-Base interactions energy: -2122.097 where: short stacking energy: -840.912 Base-Backbone interact. energy: 1.125 local terms energy: -913.665784 where: bonds (distance) C4'-P energy: -159.946 bonds (distance) P-C4' energy: -164.119 flat angles C4'-P-C4' energy: -197.904 flat angles P-C4'-P energy: -127.867 tors. eta vs tors. theta energy: -263.829 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2965.968531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.968531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.197454 (E_RNA) where: Base-Base interactions energy: -2026.312 where: short stacking energy: -833.127 Base-Backbone interact. energy: 9.357 local terms energy: -951.242510 where: bonds (distance) C4'-P energy: -157.547 bonds (distance) P-C4' energy: -177.264 flat angles C4'-P-C4' energy: -202.258 flat angles P-C4'-P energy: -136.099 tors. eta vs tors. theta energy: -278.074 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2719.145543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.145543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.476422 (E_RNA) where: Base-Base interactions energy: -1859.864 where: short stacking energy: -761.541 Base-Backbone interact. energy: -1.507 local terms energy: -862.105230 where: bonds (distance) C4'-P energy: -138.554 bonds (distance) P-C4' energy: -169.520 flat angles C4'-P-C4' energy: -188.390 flat angles P-C4'-P energy: -126.674 tors. eta vs tors. theta energy: -238.967 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2545.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.492869 (E_RNA) where: Base-Base interactions energy: -1730.336 where: short stacking energy: -718.858 Base-Backbone interact. energy: -2.827 local terms energy: -815.329336 where: bonds (distance) C4'-P energy: -154.015 bonds (distance) P-C4' energy: -161.279 flat angles C4'-P-C4' energy: -159.541 flat angles P-C4'-P energy: -130.825 tors. eta vs tors. theta energy: -209.668 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2421.023562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.023562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.034847 (E_RNA) where: Base-Base interactions energy: -1612.989 where: short stacking energy: -636.668 Base-Backbone interact. energy: 3.659 local terms energy: -815.705102 where: bonds (distance) C4'-P energy: -151.925 bonds (distance) P-C4' energy: -147.973 flat angles C4'-P-C4' energy: -182.081 flat angles P-C4'-P energy: -129.930 tors. eta vs tors. theta energy: -203.797 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2200.372756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.372756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.685846 (E_RNA) where: Base-Base interactions energy: -1495.769 where: short stacking energy: -564.700 Base-Backbone interact. energy: -0.538 local terms energy: -715.379337 where: bonds (distance) C4'-P energy: -157.793 bonds (distance) P-C4' energy: -127.300 flat angles C4'-P-C4' energy: -167.431 flat angles P-C4'-P energy: -112.632 tors. eta vs tors. theta energy: -150.223 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2084.503833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.910903 (E_RNA) where: Base-Base interactions energy: -1447.032 where: short stacking energy: -581.790 Base-Backbone interact. energy: 2.620 local terms energy: -666.498786 where: bonds (distance) C4'-P energy: -127.984 bonds (distance) P-C4' energy: -140.544 flat angles C4'-P-C4' energy: -155.047 flat angles P-C4'-P energy: -93.421 tors. eta vs tors. theta energy: -149.502 Dist. restrs. and SS energy: 26.407 (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: 376 Temperature: 1.350000 Total energy: -1989.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.473150 (E_RNA) where: Base-Base interactions energy: -1349.370 where: short stacking energy: -505.459 Base-Backbone interact. energy: 0.124 local terms energy: -658.227231 where: bonds (distance) C4'-P energy: -149.829 bonds (distance) P-C4' energy: -138.844 flat angles C4'-P-C4' energy: -140.565 flat angles P-C4'-P energy: -85.553 tors. eta vs tors. theta energy: -143.436 Dist. restrs. and SS energy: 17.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3274.175965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.175965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.350114 (E_RNA) where: Base-Base interactions energy: -2253.203 where: short stacking energy: -914.735 Base-Backbone interact. energy: -1.691 local terms energy: -1023.455300 where: bonds (distance) C4'-P energy: -179.206 bonds (distance) P-C4' energy: -205.407 flat angles C4'-P-C4' energy: -210.605 flat angles P-C4'-P energy: -136.208 tors. eta vs tors. theta energy: -292.029 Dist. restrs. and SS energy: 4.174 (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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -3125.488927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.488927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.985172 (E_RNA) where: Base-Base interactions energy: -2140.582 where: short stacking energy: -884.064 Base-Backbone interact. energy: -2.024 local terms energy: -985.379534 where: bonds (distance) C4'-P energy: -181.306 bonds (distance) P-C4' energy: -187.131 flat angles C4'-P-C4' energy: -203.499 flat angles P-C4'-P energy: -136.263 tors. eta vs tors. theta energy: -277.180 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -3032.499514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.499514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.741125 (E_RNA) where: Base-Base interactions energy: -2123.747 where: short stacking energy: -847.076 Base-Backbone interact. energy: -3.302 local terms energy: -911.692045 where: bonds (distance) C4'-P energy: -163.663 bonds (distance) P-C4' energy: -169.794 flat angles C4'-P-C4' energy: -183.208 flat angles P-C4'-P energy: -142.499 tors. eta vs tors. theta energy: -252.529 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2947.578977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.578977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.462467 (E_RNA) where: Base-Base interactions energy: -2043.827 where: short stacking energy: -853.250 Base-Backbone interact. energy: -4.440 local terms energy: -904.195428 where: bonds (distance) C4'-P energy: -169.845 bonds (distance) P-C4' energy: -155.186 flat angles C4'-P-C4' energy: -182.914 flat angles P-C4'-P energy: -134.996 tors. eta vs tors. theta energy: -261.255 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2746.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.203469 (E_RNA) where: Base-Base interactions energy: -1858.960 where: short stacking energy: -758.299 Base-Backbone interact. energy: -6.266 local terms energy: -884.977750 where: bonds (distance) C4'-P energy: -155.163 bonds (distance) P-C4' energy: -166.446 flat angles C4'-P-C4' energy: -187.135 flat angles P-C4'-P energy: -133.861 tors. eta vs tors. theta energy: -242.373 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2572.690720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.690720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.089933 (E_RNA) where: Base-Base interactions energy: -1763.843 where: short stacking energy: -703.524 Base-Backbone interact. energy: 0.030 local terms energy: -814.277012 where: bonds (distance) C4'-P energy: -159.193 bonds (distance) P-C4' energy: -156.548 flat angles C4'-P-C4' energy: -174.733 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -217.478 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2375.193179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.193179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.366602 (E_RNA) where: Base-Base interactions energy: -1592.263 where: short stacking energy: -665.277 Base-Backbone interact. energy: 4.158 local terms energy: -790.261601 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -141.716 flat angles C4'-P-C4' energy: -185.177 flat angles P-C4'-P energy: -126.823 tors. eta vs tors. theta energy: -209.313 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2251.452559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.452559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.595158 (E_RNA) where: Base-Base interactions energy: -1518.618 where: short stacking energy: -637.875 Base-Backbone interact. energy: -4.133 local terms energy: -748.843833 where: bonds (distance) C4'-P energy: -152.612 bonds (distance) P-C4' energy: -133.924 flat angles C4'-P-C4' energy: -173.380 flat angles P-C4'-P energy: -105.958 tors. eta vs tors. theta energy: -182.971 Dist. restrs. and SS energy: 20.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2101.987217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.987217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.347380 (E_RNA) where: Base-Base interactions energy: -1447.338 where: short stacking energy: -564.311 Base-Backbone interact. energy: 0.016 local terms energy: -667.025729 where: bonds (distance) C4'-P energy: -145.815 bonds (distance) P-C4' energy: -118.397 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -87.293 tors. eta vs tors. theta energy: -150.339 Dist. restrs. and SS energy: 12.360 (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: 377 Temperature: 1.350000 Total energy: -1975.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.344522 (E_RNA) where: Base-Base interactions energy: -1312.296 where: short stacking energy: -532.871 Base-Backbone interact. energy: 1.468 local terms energy: -682.516382 where: bonds (distance) C4'-P energy: -157.536 bonds (distance) P-C4' energy: -146.132 flat angles C4'-P-C4' energy: -146.518 flat angles P-C4'-P energy: -77.898 tors. eta vs tors. theta energy: -154.433 Dist. restrs. and SS energy: 18.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3291.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3294.267489 (E_RNA) where: Base-Base interactions energy: -2287.738 where: short stacking energy: -943.062 Base-Backbone interact. energy: -1.377 local terms energy: -1005.152103 where: bonds (distance) C4'-P energy: -169.803 bonds (distance) P-C4' energy: -188.486 flat angles C4'-P-C4' energy: -202.715 flat angles P-C4'-P energy: -150.695 tors. eta vs tors. theta energy: -293.453 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -3103.666423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.666423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.713397 (E_RNA) where: Base-Base interactions energy: -2134.226 where: short stacking energy: -896.692 Base-Backbone interact. energy: 1.933 local terms energy: -975.419920 where: bonds (distance) C4'-P energy: -171.983 bonds (distance) P-C4' energy: -175.472 flat angles C4'-P-C4' energy: -211.735 flat angles P-C4'-P energy: -137.647 tors. eta vs tors. theta energy: -278.583 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -3014.862540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.862540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.337912 (E_RNA) where: Base-Base interactions energy: -2079.024 where: short stacking energy: -829.079 Base-Backbone interact. energy: -5.042 local terms energy: -934.271449 where: bonds (distance) C4'-P energy: -169.326 bonds (distance) P-C4' energy: -166.361 flat angles C4'-P-C4' energy: -193.670 flat angles P-C4'-P energy: -129.975 tors. eta vs tors. theta energy: -274.939 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2925.182214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.182214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.203875 (E_RNA) where: Base-Base interactions energy: -2000.517 where: short stacking energy: -810.112 Base-Backbone interact. energy: -2.842 local terms energy: -923.845068 where: bonds (distance) C4'-P energy: -180.367 bonds (distance) P-C4' energy: -172.729 flat angles C4'-P-C4' energy: -181.718 flat angles P-C4'-P energy: -130.286 tors. eta vs tors. theta energy: -258.744 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2748.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.285456 (E_RNA) where: Base-Base interactions energy: -1851.732 where: short stacking energy: -778.248 Base-Backbone interact. energy: 2.671 local terms energy: -904.224752 where: bonds (distance) C4'-P energy: -171.236 bonds (distance) P-C4' energy: -155.351 flat angles C4'-P-C4' energy: -191.303 flat angles P-C4'-P energy: -130.801 tors. eta vs tors. theta energy: -255.535 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2583.276263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.276263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.213075 (E_RNA) where: Base-Base interactions energy: -1761.981 where: short stacking energy: -761.636 Base-Backbone interact. energy: -3.216 local terms energy: -827.016700 where: bonds (distance) C4'-P energy: -153.524 bonds (distance) P-C4' energy: -146.846 flat angles C4'-P-C4' energy: -178.257 flat angles P-C4'-P energy: -119.763 tors. eta vs tors. theta energy: -228.627 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2424.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.038876 (E_RNA) where: Base-Base interactions energy: -1633.518 where: short stacking energy: -699.260 Base-Backbone interact. energy: -4.477 local terms energy: -791.044321 where: bonds (distance) C4'-P energy: -164.942 bonds (distance) P-C4' energy: -149.574 flat angles C4'-P-C4' energy: -163.503 flat angles P-C4'-P energy: -103.728 tors. eta vs tors. theta energy: -209.298 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2254.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.597086 (E_RNA) where: Base-Base interactions energy: -1563.773 where: short stacking energy: -621.725 Base-Backbone interact. energy: 4.704 local terms energy: -709.528646 where: bonds (distance) C4'-P energy: -157.741 bonds (distance) P-C4' energy: -130.742 flat angles C4'-P-C4' energy: -141.440 flat angles P-C4'-P energy: -104.339 tors. eta vs tors. theta energy: -175.267 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2124.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.122010 (E_RNA) where: Base-Base interactions energy: -1473.826 where: short stacking energy: -578.519 Base-Backbone interact. energy: -2.083 local terms energy: -661.213117 where: bonds (distance) C4'-P energy: -135.817 bonds (distance) P-C4' energy: -151.672 flat angles C4'-P-C4' energy: -132.864 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -165.285 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1983.325280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.325280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.141046 (E_RNA) where: Base-Base interactions energy: -1334.866 where: short stacking energy: -521.640 Base-Backbone interact. energy: 2.388 local terms energy: -678.662971 where: bonds (distance) C4'-P energy: -157.290 bonds (distance) P-C4' energy: -142.386 flat angles C4'-P-C4' energy: -139.288 flat angles P-C4'-P energy: -96.199 tors. eta vs tors. theta energy: -143.500 Dist. restrs. and SS energy: 27.816 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3263.677289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.677289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.468130 (E_RNA) where: Base-Base interactions energy: -2276.060 where: short stacking energy: -914.879 Base-Backbone interact. energy: -1.980 local terms energy: -989.427430 where: bonds (distance) C4'-P energy: -176.300 bonds (distance) P-C4' energy: -183.963 flat angles C4'-P-C4' energy: -206.199 flat angles P-C4'-P energy: -135.654 tors. eta vs tors. theta energy: -287.311 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -3116.324404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.324404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.381430 (E_RNA) where: Base-Base interactions energy: -2139.588 where: short stacking energy: -884.167 Base-Backbone interact. energy: -3.256 local terms energy: -976.537702 where: bonds (distance) C4'-P energy: -180.759 bonds (distance) P-C4' energy: -172.179 flat angles C4'-P-C4' energy: -205.678 flat angles P-C4'-P energy: -137.591 tors. eta vs tors. theta energy: -280.331 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -3041.567223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.567223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.737816 (E_RNA) where: Base-Base interactions energy: -2116.870 where: short stacking energy: -844.741 Base-Backbone interact. energy: 4.118 local terms energy: -932.986453 where: bonds (distance) C4'-P energy: -159.561 bonds (distance) P-C4' energy: -182.596 flat angles C4'-P-C4' energy: -193.176 flat angles P-C4'-P energy: -139.452 tors. eta vs tors. theta energy: -258.201 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2893.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.395247 (E_RNA) where: Base-Base interactions energy: -1982.003 where: short stacking energy: -814.916 Base-Backbone interact. energy: 0.785 local terms energy: -917.178049 where: bonds (distance) C4'-P energy: -159.170 bonds (distance) P-C4' energy: -179.580 flat angles C4'-P-C4' energy: -188.776 flat angles P-C4'-P energy: -129.317 tors. eta vs tors. theta energy: -260.335 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2733.117469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.117469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.995786 (E_RNA) where: Base-Base interactions energy: -1898.382 where: short stacking energy: -795.504 Base-Backbone interact. energy: 5.707 local terms energy: -847.320996 where: bonds (distance) C4'-P energy: -137.795 bonds (distance) P-C4' energy: -155.900 flat angles C4'-P-C4' energy: -195.904 flat angles P-C4'-P energy: -114.993 tors. eta vs tors. theta energy: -242.730 Dist. restrs. and SS energy: 6.878 (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: 379 Temperature: 1.150000 Total energy: -2649.350097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.350097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.853505 (E_RNA) where: Base-Base interactions energy: -1806.914 where: short stacking energy: -753.714 Base-Backbone interact. energy: -1.286 local terms energy: -851.653368 where: bonds (distance) C4'-P energy: -167.358 bonds (distance) P-C4' energy: -161.572 flat angles C4'-P-C4' energy: -187.345 flat angles P-C4'-P energy: -108.594 tors. eta vs tors. theta energy: -226.784 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2448.506879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.506879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.480711 (E_RNA) where: Base-Base interactions energy: -1630.068 where: short stacking energy: -679.686 Base-Backbone interact. energy: 0.589 local terms energy: -825.002536 where: bonds (distance) C4'-P energy: -151.708 bonds (distance) P-C4' energy: -170.877 flat angles C4'-P-C4' energy: -180.417 flat angles P-C4'-P energy: -108.279 tors. eta vs tors. theta energy: -213.722 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2251.358055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.358055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.142050 (E_RNA) where: Base-Base interactions energy: -1535.177 where: short stacking energy: -614.732 Base-Backbone interact. energy: -5.163 local terms energy: -730.801816 where: bonds (distance) C4'-P energy: -141.055 bonds (distance) P-C4' energy: -156.414 flat angles C4'-P-C4' energy: -158.433 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -178.514 Dist. restrs. and SS energy: 19.784 (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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2114.236900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.236900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.900990 (E_RNA) where: Base-Base interactions energy: -1396.329 where: short stacking energy: -586.635 Base-Backbone interact. energy: 2.585 local terms energy: -741.157372 where: bonds (distance) C4'-P energy: -150.751 bonds (distance) P-C4' energy: -149.571 flat angles C4'-P-C4' energy: -168.688 flat angles P-C4'-P energy: -95.662 tors. eta vs tors. theta energy: -176.486 Dist. restrs. and SS energy: 20.664 (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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1968.440662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.440662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.113219 (E_RNA) where: Base-Base interactions energy: -1345.750 where: short stacking energy: -547.715 Base-Backbone interact. energy: 4.241 local terms energy: -656.604553 where: bonds (distance) C4'-P energy: -134.419 bonds (distance) P-C4' energy: -150.366 flat angles C4'-P-C4' energy: -124.778 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -158.346 Dist. restrs. and SS energy: 29.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -3279.098961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.098961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3284.333510 (E_RNA) where: Base-Base interactions energy: -2279.098 where: short stacking energy: -915.210 Base-Backbone interact. energy: 0.560 local terms energy: -1005.794912 where: bonds (distance) C4'-P energy: -177.429 bonds (distance) P-C4' energy: -183.976 flat angles C4'-P-C4' energy: -208.792 flat angles P-C4'-P energy: -147.863 tors. eta vs tors. theta energy: -287.734 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: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -3185.906357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.216450 (E_RNA) where: Base-Base interactions energy: -2216.619 where: short stacking energy: -896.429 Base-Backbone interact. energy: -2.342 local terms energy: -971.255238 where: bonds (distance) C4'-P energy: -179.943 bonds (distance) P-C4' energy: -167.723 flat angles C4'-P-C4' energy: -197.288 flat angles P-C4'-P energy: -144.592 tors. eta vs tors. theta energy: -281.709 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -3024.748565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.748565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.686790 (E_RNA) where: Base-Base interactions energy: -2113.221 where: short stacking energy: -863.909 Base-Backbone interact. energy: 5.697 local terms energy: -919.162552 where: bonds (distance) C4'-P energy: -147.385 bonds (distance) P-C4' energy: -153.307 flat angles C4'-P-C4' energy: -215.579 flat angles P-C4'-P energy: -124.302 tors. eta vs tors. theta energy: -278.591 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2877.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.797715 (E_RNA) where: Base-Base interactions energy: -1951.837 where: short stacking energy: -802.186 Base-Backbone interact. energy: -0.231 local terms energy: -928.729574 where: bonds (distance) C4'-P energy: -179.417 bonds (distance) P-C4' energy: -160.577 flat angles C4'-P-C4' energy: -199.260 flat angles P-C4'-P energy: -136.925 tors. eta vs tors. theta energy: -252.551 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2760.693378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.693378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.079314 (E_RNA) where: Base-Base interactions energy: -1856.796 where: short stacking energy: -768.278 Base-Backbone interact. energy: -1.298 local terms energy: -907.985894 where: bonds (distance) C4'-P energy: -166.928 bonds (distance) P-C4' energy: -178.008 flat angles C4'-P-C4' energy: -193.209 flat angles P-C4'-P energy: -127.546 tors. eta vs tors. theta energy: -242.295 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2635.358124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.358124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.252233 (E_RNA) where: Base-Base interactions energy: -1818.181 where: short stacking energy: -773.256 Base-Backbone interact. energy: -2.472 local terms energy: -819.599138 where: bonds (distance) C4'-P energy: -148.636 bonds (distance) P-C4' energy: -136.967 flat angles C4'-P-C4' energy: -180.487 flat angles P-C4'-P energy: -121.081 tors. eta vs tors. theta energy: -232.428 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2470.790201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.790201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.369514 (E_RNA) where: Base-Base interactions energy: -1677.660 where: short stacking energy: -693.667 Base-Backbone interact. energy: 5.193 local terms energy: -802.902863 where: bonds (distance) C4'-P energy: -168.892 bonds (distance) P-C4' energy: -142.891 flat angles C4'-P-C4' energy: -171.505 flat angles P-C4'-P energy: -115.343 tors. eta vs tors. theta energy: -204.272 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2294.919588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.919588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.586615 (E_RNA) where: Base-Base interactions energy: -1558.201 where: short stacking energy: -643.107 Base-Backbone interact. energy: -6.124 local terms energy: -741.261815 where: bonds (distance) C4'-P energy: -142.590 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -161.322 flat angles P-C4'-P energy: -105.609 tors. eta vs tors. theta energy: -197.696 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2119.958692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.958692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.823880 (E_RNA) where: Base-Base interactions energy: -1457.847 where: short stacking energy: -579.311 Base-Backbone interact. energy: -1.896 local terms energy: -687.081062 where: bonds (distance) C4'-P energy: -134.418 bonds (distance) P-C4' energy: -124.295 flat angles C4'-P-C4' energy: -163.158 flat angles P-C4'-P energy: -88.593 tors. eta vs tors. theta energy: -176.617 Dist. restrs. and SS energy: 26.865 (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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -2027.405425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.405425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.065357 (E_RNA) where: Base-Base interactions energy: -1365.427 where: short stacking energy: -546.684 Base-Backbone interact. energy: -0.943 local terms energy: -683.695508 where: bonds (distance) C4'-P energy: -126.051 bonds (distance) P-C4' energy: -138.890 flat angles C4'-P-C4' energy: -156.854 flat angles P-C4'-P energy: -101.820 tors. eta vs tors. theta energy: -160.081 Dist. restrs. and SS energy: 22.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -3268.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.558152 (E_RNA) where: Base-Base interactions energy: -2281.836 where: short stacking energy: -916.155 Base-Backbone interact. energy: -2.390 local terms energy: -987.332027 where: bonds (distance) C4'-P energy: -169.687 bonds (distance) P-C4' energy: -191.703 flat angles C4'-P-C4' energy: -211.546 flat angles P-C4'-P energy: -128.661 tors. eta vs tors. theta energy: -285.736 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -3162.539456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.539456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.810441 (E_RNA) where: Base-Base interactions energy: -2204.725 where: short stacking energy: -915.400 Base-Backbone interact. energy: -3.845 local terms energy: -958.240435 where: bonds (distance) C4'-P energy: -164.861 bonds (distance) P-C4' energy: -170.012 flat angles C4'-P-C4' energy: -208.503 flat angles P-C4'-P energy: -142.900 tors. eta vs tors. theta energy: -271.964 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2985.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.361285 (E_RNA) where: Base-Base interactions energy: -2067.947 where: short stacking energy: -821.792 Base-Backbone interact. energy: 0.146 local terms energy: -923.560520 where: bonds (distance) C4'-P energy: -164.135 bonds (distance) P-C4' energy: -179.713 flat angles C4'-P-C4' energy: -189.397 flat angles P-C4'-P energy: -127.125 tors. eta vs tors. theta energy: -263.190 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2901.183528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.183528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.835652 (E_RNA) where: Base-Base interactions energy: -1986.139 where: short stacking energy: -841.690 Base-Backbone interact. energy: -3.019 local terms energy: -915.677672 where: bonds (distance) C4'-P energy: -154.033 bonds (distance) P-C4' energy: -164.553 flat angles C4'-P-C4' energy: -192.865 flat angles P-C4'-P energy: -134.064 tors. eta vs tors. theta energy: -270.162 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2756.872116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.872116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.465078 (E_RNA) where: Base-Base interactions energy: -1862.430 where: short stacking energy: -775.278 Base-Backbone interact. energy: -0.855 local terms energy: -900.179714 where: bonds (distance) C4'-P energy: -167.372 bonds (distance) P-C4' energy: -174.576 flat angles C4'-P-C4' energy: -174.445 flat angles P-C4'-P energy: -135.100 tors. eta vs tors. theta energy: -248.686 Dist. restrs. and SS energy: 6.593 (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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2662.552170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.552170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.314134 (E_RNA) where: Base-Base interactions energy: -1820.370 where: short stacking energy: -743.626 Base-Backbone interact. energy: 4.557 local terms energy: -851.501268 where: bonds (distance) C4'-P energy: -161.764 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -181.982 flat angles P-C4'-P energy: -113.853 tors. eta vs tors. theta energy: -245.320 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2462.627777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.627777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.619857 (E_RNA) where: Base-Base interactions energy: -1667.696 where: short stacking energy: -692.007 Base-Backbone interact. energy: -0.749 local terms energy: -796.175171 where: bonds (distance) C4'-P energy: -166.532 bonds (distance) P-C4' energy: -138.505 flat angles C4'-P-C4' energy: -165.136 flat angles P-C4'-P energy: -113.188 tors. eta vs tors. theta energy: -212.814 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2247.956866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.956866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.726600 (E_RNA) where: Base-Base interactions energy: -1509.608 where: short stacking energy: -592.009 Base-Backbone interact. energy: -3.749 local terms energy: -751.369285 where: bonds (distance) C4'-P energy: -162.051 bonds (distance) P-C4' energy: -155.572 flat angles C4'-P-C4' energy: -164.471 flat angles P-C4'-P energy: -88.523 tors. eta vs tors. theta energy: -180.752 Dist. restrs. and SS energy: 16.770 (S_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: 381 Temperature: 1.300000 Total energy: -2204.480707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.480707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.457772 (E_RNA) where: Base-Base interactions energy: -1515.191 where: short stacking energy: -584.129 Base-Backbone interact. energy: -0.468 local terms energy: -708.799043 where: bonds (distance) C4'-P energy: -149.329 bonds (distance) P-C4' energy: -155.857 flat angles C4'-P-C4' energy: -149.538 flat angles P-C4'-P energy: -95.035 tors. eta vs tors. theta energy: -159.040 Dist. restrs. and SS energy: 19.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1987.745239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.745239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.045681 (E_RNA) where: Base-Base interactions energy: -1371.367 where: short stacking energy: -554.975 Base-Backbone interact. energy: -1.277 local terms energy: -652.401139 where: bonds (distance) C4'-P energy: -142.534 bonds (distance) P-C4' energy: -132.175 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -105.253 tors. eta vs tors. theta energy: -149.699 Dist. restrs. and SS energy: 37.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -3265.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.904731 (E_RNA) where: Base-Base interactions energy: -2292.623 where: short stacking energy: -925.154 Base-Backbone interact. energy: -1.583 local terms energy: -973.698628 where: bonds (distance) C4'-P energy: -171.775 bonds (distance) P-C4' energy: -177.448 flat angles C4'-P-C4' energy: -199.152 flat angles P-C4'-P energy: -131.527 tors. eta vs tors. theta energy: -293.796 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -3129.765543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.765543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.855102 (E_RNA) where: Base-Base interactions energy: -2170.075 where: short stacking energy: -908.095 Base-Backbone interact. energy: -2.172 local terms energy: -961.608736 where: bonds (distance) C4'-P energy: -175.482 bonds (distance) P-C4' energy: -181.118 flat angles C4'-P-C4' energy: -195.750 flat angles P-C4'-P energy: -131.911 tors. eta vs tors. theta energy: -277.348 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -3011.872815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.482923 (E_RNA) where: Base-Base interactions energy: -2082.308 where: short stacking energy: -852.478 Base-Backbone interact. energy: -3.343 local terms energy: -928.832063 where: bonds (distance) C4'-P energy: -167.688 bonds (distance) P-C4' energy: -172.722 flat angles C4'-P-C4' energy: -190.434 flat angles P-C4'-P energy: -127.441 tors. eta vs tors. theta energy: -270.547 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2911.154026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.154026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.340791 (E_RNA) where: Base-Base interactions energy: -1980.690 where: short stacking energy: -838.637 Base-Backbone interact. energy: -3.166 local terms energy: -929.485078 where: bonds (distance) C4'-P energy: -164.087 bonds (distance) P-C4' energy: -151.138 flat angles C4'-P-C4' energy: -204.677 flat angles P-C4'-P energy: -131.134 tors. eta vs tors. theta energy: -278.449 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2767.230889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.230889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.426955 (E_RNA) where: Base-Base interactions energy: -1890.810 where: short stacking energy: -795.252 Base-Backbone interact. energy: -2.338 local terms energy: -879.278490 where: bonds (distance) C4'-P energy: -151.880 bonds (distance) P-C4' energy: -170.919 flat angles C4'-P-C4' energy: -183.448 flat angles P-C4'-P energy: -128.180 tors. eta vs tors. theta energy: -244.852 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2716.864767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.864767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.489759 (E_RNA) where: Base-Base interactions energy: -1872.802 where: short stacking energy: -775.001 Base-Backbone interact. energy: -3.479 local terms energy: -845.208834 where: bonds (distance) C4'-P energy: -144.310 bonds (distance) P-C4' energy: -163.534 flat angles C4'-P-C4' energy: -167.347 flat angles P-C4'-P energy: -129.386 tors. eta vs tors. theta energy: -240.632 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2456.770231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.392326 (E_RNA) where: Base-Base interactions energy: -1686.760 where: short stacking energy: -704.193 Base-Backbone interact. energy: -4.316 local terms energy: -768.316104 where: bonds (distance) C4'-P energy: -140.878 bonds (distance) P-C4' energy: -140.940 flat angles C4'-P-C4' energy: -169.046 flat angles P-C4'-P energy: -99.010 tors. eta vs tors. theta energy: -218.442 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2268.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.652838 (E_RNA) where: Base-Base interactions energy: -1541.362 where: short stacking energy: -591.519 Base-Backbone interact. energy: -2.931 local terms energy: -732.359720 where: bonds (distance) C4'-P energy: -145.679 bonds (distance) P-C4' energy: -144.135 flat angles C4'-P-C4' energy: -169.351 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -183.262 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2193.877798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.877798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.410337 (E_RNA) where: Base-Base interactions energy: -1524.231 where: short stacking energy: -607.685 Base-Backbone interact. energy: 0.409 local terms energy: -695.588156 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -128.148 flat angles C4'-P-C4' energy: -157.182 flat angles P-C4'-P energy: -97.635 tors. eta vs tors. theta energy: -183.494 Dist. restrs. and SS energy: 25.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -2022.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.587045 (E_RNA) where: Base-Base interactions energy: -1368.312 where: short stacking energy: -529.503 Base-Backbone interact. energy: 1.604 local terms energy: -682.879160 where: bonds (distance) C4'-P energy: -133.778 bonds (distance) P-C4' energy: -164.227 flat angles C4'-P-C4' energy: -143.618 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -152.230 Dist. restrs. and SS energy: 27.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3275.427711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.427711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.158548 (E_RNA) where: Base-Base interactions energy: -2294.345 where: short stacking energy: -922.656 Base-Backbone interact. energy: 1.609 local terms energy: -986.422451 where: bonds (distance) C4'-P energy: -190.370 bonds (distance) P-C4' energy: -163.218 flat angles C4'-P-C4' energy: -211.791 flat angles P-C4'-P energy: -139.227 tors. eta vs tors. theta energy: -281.816 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -3125.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.590979 (E_RNA) where: Base-Base interactions energy: -2152.722 where: short stacking energy: -888.949 Base-Backbone interact. energy: -3.815 local terms energy: -972.053522 where: bonds (distance) C4'-P energy: -179.357 bonds (distance) P-C4' energy: -166.945 flat angles C4'-P-C4' energy: -211.330 flat angles P-C4'-P energy: -137.989 tors. eta vs tors. theta energy: -276.433 Dist. restrs. and SS energy: 3.162 (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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -3035.859090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.859090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.285987 (E_RNA) where: Base-Base interactions energy: -2116.586 where: short stacking energy: -857.420 Base-Backbone interact. energy: -3.463 local terms energy: -918.237097 where: bonds (distance) C4'-P energy: -170.357 bonds (distance) P-C4' energy: -161.720 flat angles C4'-P-C4' energy: -202.609 flat angles P-C4'-P energy: -120.882 tors. eta vs tors. theta energy: -262.669 Dist. restrs. and SS energy: 2.427 (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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2847.562646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.562646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.947228 (E_RNA) where: Base-Base interactions energy: -1925.644 where: short stacking energy: -794.399 Base-Backbone interact. energy: 3.919 local terms energy: -930.222078 where: bonds (distance) C4'-P energy: -170.122 bonds (distance) P-C4' energy: -154.508 flat angles C4'-P-C4' energy: -200.593 flat angles P-C4'-P energy: -137.934 tors. eta vs tors. theta energy: -267.066 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2799.399268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.399268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.400560 (E_RNA) where: Base-Base interactions energy: -1915.470 where: short stacking energy: -798.568 Base-Backbone interact. energy: -4.512 local terms energy: -883.418505 where: bonds (distance) C4'-P energy: -150.400 bonds (distance) P-C4' energy: -169.786 flat angles C4'-P-C4' energy: -184.934 flat angles P-C4'-P energy: -118.693 tors. eta vs tors. theta energy: -259.605 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2722.627381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.627381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.445612 (E_RNA) where: Base-Base interactions energy: -1845.145 where: short stacking energy: -771.565 Base-Backbone interact. energy: -1.423 local terms energy: -879.878042 where: bonds (distance) C4'-P energy: -154.553 bonds (distance) P-C4' energy: -169.104 flat angles C4'-P-C4' energy: -190.162 flat angles P-C4'-P energy: -122.371 tors. eta vs tors. theta energy: -243.689 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2446.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.267999 (E_RNA) where: Base-Base interactions energy: -1637.766 where: short stacking energy: -682.388 Base-Backbone interact. energy: -0.481 local terms energy: -817.020533 where: bonds (distance) C4'-P energy: -164.335 bonds (distance) P-C4' energy: -162.460 flat angles C4'-P-C4' energy: -169.999 flat angles P-C4'-P energy: -108.473 tors. eta vs tors. theta energy: -211.754 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2250.840746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.840746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.375485 (E_RNA) where: Base-Base interactions energy: -1539.176 where: short stacking energy: -617.960 Base-Backbone interact. energy: -0.468 local terms energy: -723.731397 where: bonds (distance) C4'-P energy: -145.881 bonds (distance) P-C4' energy: -140.158 flat angles C4'-P-C4' energy: -164.571 flat angles P-C4'-P energy: -91.572 tors. eta vs tors. theta energy: -181.550 Dist. restrs. and SS energy: 12.535 (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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2192.428447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.428447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.506222 (E_RNA) where: Base-Base interactions energy: -1536.526 where: short stacking energy: -606.416 Base-Backbone interact. energy: 3.933 local terms energy: -676.912982 where: bonds (distance) C4'-P energy: -119.125 bonds (distance) P-C4' energy: -134.562 flat angles C4'-P-C4' energy: -164.553 flat angles P-C4'-P energy: -82.880 tors. eta vs tors. theta energy: -175.793 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1960.786436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.786436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.834425 (E_RNA) where: Base-Base interactions energy: -1321.660 where: short stacking energy: -516.383 Base-Backbone interact. energy: 3.467 local terms energy: -673.641167 where: bonds (distance) C4'-P energy: -142.824 bonds (distance) P-C4' energy: -137.970 flat angles C4'-P-C4' energy: -157.779 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -144.643 Dist. restrs. and SS energy: 31.048 (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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3264.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.444935 (E_RNA) where: Base-Base interactions energy: -2255.101 where: short stacking energy: -938.021 Base-Backbone interact. energy: -0.906 local terms energy: -1010.437900 where: bonds (distance) C4'-P energy: -165.078 bonds (distance) P-C4' energy: -187.072 flat angles C4'-P-C4' energy: -214.013 flat angles P-C4'-P energy: -149.430 tors. eta vs tors. theta energy: -294.846 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -3131.320267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.320267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.002702 (E_RNA) where: Base-Base interactions energy: -2128.903 where: short stacking energy: -893.474 Base-Backbone interact. energy: -4.627 local terms energy: -1000.472818 where: bonds (distance) C4'-P energy: -174.140 bonds (distance) P-C4' energy: -196.181 flat angles C4'-P-C4' energy: -202.795 flat angles P-C4'-P energy: -146.007 tors. eta vs tors. theta energy: -281.350 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -3006.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.920795 (E_RNA) where: Base-Base interactions energy: -2086.251 where: short stacking energy: -859.519 Base-Backbone interact. energy: -3.733 local terms energy: -920.936997 where: bonds (distance) C4'-P energy: -180.169 bonds (distance) P-C4' energy: -153.875 flat angles C4'-P-C4' energy: -187.019 flat angles P-C4'-P energy: -134.652 tors. eta vs tors. theta energy: -265.222 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2826.549802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.549802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.627157 (E_RNA) where: Base-Base interactions energy: -1936.087 where: short stacking energy: -800.929 Base-Backbone interact. energy: 0.036 local terms energy: -894.576111 where: bonds (distance) C4'-P energy: -146.917 bonds (distance) P-C4' energy: -168.158 flat angles C4'-P-C4' energy: -191.798 flat angles P-C4'-P energy: -133.974 tors. eta vs tors. theta energy: -253.730 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2778.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.568400 (E_RNA) where: Base-Base interactions energy: -1902.782 where: short stacking energy: -798.414 Base-Backbone interact. energy: -2.245 local terms energy: -877.541156 where: bonds (distance) C4'-P energy: -162.676 bonds (distance) P-C4' energy: -149.376 flat angles C4'-P-C4' energy: -194.659 flat angles P-C4'-P energy: -115.876 tors. eta vs tors. theta energy: -254.953 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2612.555521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.555521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.850849 (E_RNA) where: Base-Base interactions energy: -1755.368 where: short stacking energy: -716.285 Base-Backbone interact. energy: -0.127 local terms energy: -861.355834 where: bonds (distance) C4'-P energy: -175.546 bonds (distance) P-C4' energy: -155.590 flat angles C4'-P-C4' energy: -176.903 flat angles P-C4'-P energy: -125.546 tors. eta vs tors. theta energy: -227.771 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2513.077912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.077912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.650833 (E_RNA) where: Base-Base interactions energy: -1677.434 where: short stacking energy: -720.692 Base-Backbone interact. energy: 2.142 local terms energy: -842.358581 where: bonds (distance) C4'-P energy: -141.394 bonds (distance) P-C4' energy: -179.931 flat angles C4'-P-C4' energy: -165.258 flat angles P-C4'-P energy: -128.997 tors. eta vs tors. theta energy: -226.779 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2320.849741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.849741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.261322 (E_RNA) where: Base-Base interactions energy: -1611.526 where: short stacking energy: -647.723 Base-Backbone interact. energy: -4.312 local terms energy: -717.422415 where: bonds (distance) C4'-P energy: -136.071 bonds (distance) P-C4' energy: -141.837 flat angles C4'-P-C4' energy: -156.070 flat angles P-C4'-P energy: -97.025 tors. eta vs tors. theta energy: -186.420 Dist. restrs. and SS energy: 12.412 (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: 384 Temperature: 1.300000 Total energy: -2217.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.072452 (E_RNA) where: Base-Base interactions energy: -1550.508 where: short stacking energy: -598.943 Base-Backbone interact. energy: -0.714 local terms energy: -681.850328 where: bonds (distance) C4'-P energy: -135.758 bonds (distance) P-C4' energy: -132.429 flat angles C4'-P-C4' energy: -161.241 flat angles P-C4'-P energy: -90.349 tors. eta vs tors. theta energy: -162.073 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1969.977305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.977305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.526476 (E_RNA) where: Base-Base interactions energy: -1362.473 where: short stacking energy: -560.763 Base-Backbone interact. energy: 0.307 local terms energy: -632.360688 where: bonds (distance) C4'-P energy: -114.945 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -98.928 tors. eta vs tors. theta energy: -153.246 Dist. restrs. and SS energy: 24.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3272.026475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.026475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3275.412624 (E_RNA) where: Base-Base interactions energy: -2265.942 where: short stacking energy: -903.590 Base-Backbone interact. energy: -1.695 local terms energy: -1007.775687 where: bonds (distance) C4'-P energy: -183.119 bonds (distance) P-C4' energy: -179.351 flat angles C4'-P-C4' energy: -208.473 flat angles P-C4'-P energy: -149.709 tors. eta vs tors. theta energy: -287.124 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -3131.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.044183 (E_RNA) where: Base-Base interactions energy: -2117.995 where: short stacking energy: -877.216 Base-Backbone interact. energy: -3.435 local terms energy: -1015.614536 where: bonds (distance) C4'-P energy: -182.845 bonds (distance) P-C4' energy: -197.343 flat angles C4'-P-C4' energy: -203.519 flat angles P-C4'-P energy: -142.752 tors. eta vs tors. theta energy: -289.155 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -3045.240881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.240881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.825155 (E_RNA) where: Base-Base interactions energy: -2103.467 where: short stacking energy: -885.251 Base-Backbone interact. energy: 0.838 local terms energy: -947.196450 where: bonds (distance) C4'-P energy: -169.238 bonds (distance) P-C4' energy: -172.520 flat angles C4'-P-C4' energy: -202.956 flat angles P-C4'-P energy: -123.391 tors. eta vs tors. theta energy: -279.092 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2870.767663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.767663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.743344 (E_RNA) where: Base-Base interactions energy: -1971.056 where: short stacking energy: -819.387 Base-Backbone interact. energy: -2.225 local terms energy: -901.462336 where: bonds (distance) C4'-P energy: -155.701 bonds (distance) P-C4' energy: -159.616 flat angles C4'-P-C4' energy: -194.462 flat angles P-C4'-P energy: -122.436 tors. eta vs tors. theta energy: -269.248 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2741.250378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.250378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.795096 (E_RNA) where: Base-Base interactions energy: -1858.084 where: short stacking energy: -768.200 Base-Backbone interact. energy: 0.619 local terms energy: -887.330909 where: bonds (distance) C4'-P energy: -144.309 bonds (distance) P-C4' energy: -177.785 flat angles C4'-P-C4' energy: -192.159 flat angles P-C4'-P energy: -121.169 tors. eta vs tors. theta energy: -251.908 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2668.977723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.977723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.918393 (E_RNA) where: Base-Base interactions energy: -1826.142 where: short stacking energy: -771.129 Base-Backbone interact. energy: 5.335 local terms energy: -852.111111 where: bonds (distance) C4'-P energy: -156.924 bonds (distance) P-C4' energy: -163.584 flat angles C4'-P-C4' energy: -177.423 flat angles P-C4'-P energy: -124.032 tors. eta vs tors. theta energy: -230.149 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2505.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.729596 (E_RNA) where: Base-Base interactions energy: -1728.856 where: short stacking energy: -700.818 Base-Backbone interact. energy: -1.540 local terms energy: -779.334326 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -160.645 flat angles C4'-P-C4' energy: -163.408 flat angles P-C4'-P energy: -110.544 tors. eta vs tors. theta energy: -209.076 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2320.621712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.621712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.855769 (E_RNA) where: Base-Base interactions energy: -1603.134 where: short stacking energy: -671.151 Base-Backbone interact. energy: 3.503 local terms energy: -738.224679 where: bonds (distance) C4'-P energy: -130.774 bonds (distance) P-C4' energy: -141.088 flat angles C4'-P-C4' energy: -160.089 flat angles P-C4'-P energy: -106.558 tors. eta vs tors. theta energy: -199.715 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2117.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.417057 (E_RNA) where: Base-Base interactions energy: -1443.154 where: short stacking energy: -609.482 Base-Backbone interact. energy: 2.981 local terms energy: -689.243539 where: bonds (distance) C4'-P energy: -123.125 bonds (distance) P-C4' energy: -152.652 flat angles C4'-P-C4' energy: -173.248 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -155.074 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1964.280990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.280990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.021064 (E_RNA) where: Base-Base interactions energy: -1309.899 where: short stacking energy: -513.747 Base-Backbone interact. energy: -2.897 local terms energy: -671.224462 where: bonds (distance) C4'-P energy: -169.024 bonds (distance) P-C4' energy: -124.715 flat angles C4'-P-C4' energy: -155.059 flat angles P-C4'-P energy: -81.130 tors. eta vs tors. theta energy: -141.297 Dist. restrs. and SS energy: 19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3274.853454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.853454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.863895 (E_RNA) where: Base-Base interactions energy: -2274.229 where: short stacking energy: -910.166 Base-Backbone interact. energy: -1.858 local terms energy: -1001.777185 where: bonds (distance) C4'-P energy: -173.058 bonds (distance) P-C4' energy: -188.735 flat angles C4'-P-C4' energy: -214.566 flat angles P-C4'-P energy: -141.619 tors. eta vs tors. theta energy: -283.799 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -3136.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.859305 (E_RNA) where: Base-Base interactions energy: -2180.119 where: short stacking energy: -909.801 Base-Backbone interact. energy: -6.448 local terms energy: -952.292086 where: bonds (distance) C4'-P energy: -174.269 bonds (distance) P-C4' energy: -158.826 flat angles C4'-P-C4' energy: -213.228 flat angles P-C4'-P energy: -130.618 tors. eta vs tors. theta energy: -275.352 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -3062.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.131312 (E_RNA) where: Base-Base interactions energy: -2108.569 where: short stacking energy: -882.442 Base-Backbone interact. energy: 0.412 local terms energy: -958.974776 where: bonds (distance) C4'-P energy: -175.337 bonds (distance) P-C4' energy: -175.070 flat angles C4'-P-C4' energy: -201.343 flat angles P-C4'-P energy: -120.084 tors. eta vs tors. theta energy: -287.141 Dist. restrs. and SS energy: 4.515 (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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2875.113014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.113014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.718982 (E_RNA) where: Base-Base interactions energy: -1958.847 where: short stacking energy: -840.022 Base-Backbone interact. energy: -0.112 local terms energy: -919.759780 where: bonds (distance) C4'-P energy: -167.149 bonds (distance) P-C4' energy: -164.997 flat angles C4'-P-C4' energy: -198.062 flat angles P-C4'-P energy: -129.762 tors. eta vs tors. theta energy: -259.789 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2732.473460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.473460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.841473 (E_RNA) where: Base-Base interactions energy: -1837.231 where: short stacking energy: -759.163 Base-Backbone interact. energy: 3.448 local terms energy: -902.059122 where: bonds (distance) C4'-P energy: -181.934 bonds (distance) P-C4' energy: -179.237 flat angles C4'-P-C4' energy: -198.448 flat angles P-C4'-P energy: -106.932 tors. eta vs tors. theta energy: -235.508 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2672.529542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.529542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.452651 (E_RNA) where: Base-Base interactions energy: -1847.300 where: short stacking energy: -767.572 Base-Backbone interact. energy: 4.026 local terms energy: -834.178072 where: bonds (distance) C4'-P energy: -151.169 bonds (distance) P-C4' energy: -147.858 flat angles C4'-P-C4' energy: -172.618 flat angles P-C4'-P energy: -132.392 tors. eta vs tors. theta energy: -230.141 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: 386 Temperature: 1.200000 Total energy: -2448.722674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.722674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.783968 (E_RNA) where: Base-Base interactions energy: -1691.429 where: short stacking energy: -693.858 Base-Backbone interact. energy: 0.241 local terms energy: -767.595735 where: bonds (distance) C4'-P energy: -136.797 bonds (distance) P-C4' energy: -160.498 flat angles C4'-P-C4' energy: -179.600 flat angles P-C4'-P energy: -97.892 tors. eta vs tors. theta energy: -192.809 Dist. restrs. and SS energy: 10.061 (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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2255.190064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.190064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.436039 (E_RNA) where: Base-Base interactions energy: -1531.553 where: short stacking energy: -595.749 Base-Backbone interact. energy: -0.668 local terms energy: -731.215273 where: bonds (distance) C4'-P energy: -140.221 bonds (distance) P-C4' energy: -153.225 flat angles C4'-P-C4' energy: -151.107 flat angles P-C4'-P energy: -104.009 tors. eta vs tors. theta energy: -182.654 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2159.608063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.608063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.265904 (E_RNA) where: Base-Base interactions energy: -1494.482 where: short stacking energy: -623.366 Base-Backbone interact. energy: -1.098 local terms energy: -685.685621 where: bonds (distance) C4'-P energy: -137.087 bonds (distance) P-C4' energy: -133.446 flat angles C4'-P-C4' energy: -133.355 flat angles P-C4'-P energy: -107.153 tors. eta vs tors. theta energy: -174.644 Dist. restrs. and SS energy: 21.658 (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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1970.015238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.015238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.099327 (E_RNA) where: Base-Base interactions energy: -1325.473 where: short stacking energy: -526.486 Base-Backbone interact. energy: -0.437 local terms energy: -668.189103 where: bonds (distance) C4'-P energy: -147.146 bonds (distance) P-C4' energy: -125.706 flat angles C4'-P-C4' energy: -147.617 flat angles P-C4'-P energy: -97.663 tors. eta vs tors. theta energy: -150.057 Dist. restrs. and SS energy: 24.084 (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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3265.831695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.831695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.318388 (E_RNA) where: Base-Base interactions energy: -2272.434 where: short stacking energy: -948.142 Base-Backbone interact. energy: -3.465 local terms energy: -992.418985 where: bonds (distance) C4'-P energy: -171.269 bonds (distance) P-C4' energy: -167.178 flat angles C4'-P-C4' energy: -208.383 flat angles P-C4'-P energy: -146.586 tors. eta vs tors. theta energy: -299.002 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -3142.874225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.874225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.159467 (E_RNA) where: Base-Base interactions energy: -2161.051 where: short stacking energy: -911.049 Base-Backbone interact. energy: 0.584 local terms energy: -986.692430 where: bonds (distance) C4'-P energy: -175.150 bonds (distance) P-C4' energy: -184.268 flat angles C4'-P-C4' energy: -213.947 flat angles P-C4'-P energy: -131.983 tors. eta vs tors. theta energy: -281.344 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -3043.194777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.194777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.894967 (E_RNA) where: Base-Base interactions energy: -2120.528 where: short stacking energy: -882.815 Base-Backbone interact. energy: -2.171 local terms energy: -923.196668 where: bonds (distance) C4'-P energy: -161.892 bonds (distance) P-C4' energy: -148.415 flat angles C4'-P-C4' energy: -195.711 flat angles P-C4'-P energy: -137.237 tors. eta vs tors. theta energy: -279.943 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2863.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.586429 (E_RNA) where: Base-Base interactions energy: -1944.336 where: short stacking energy: -826.714 Base-Backbone interact. energy: -2.126 local terms energy: -920.124575 where: bonds (distance) C4'-P energy: -161.562 bonds (distance) P-C4' energy: -181.060 flat angles C4'-P-C4' energy: -194.789 flat angles P-C4'-P energy: -127.574 tors. eta vs tors. theta energy: -255.140 Dist. restrs. and SS energy: 2.993 (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: 387 Temperature: 1.100000 Total energy: -2769.487844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.487844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.958427 (E_RNA) where: Base-Base interactions energy: -1903.324 where: short stacking energy: -816.910 Base-Backbone interact. energy: -2.922 local terms energy: -866.712069 where: bonds (distance) C4'-P energy: -158.809 bonds (distance) P-C4' energy: -150.298 flat angles C4'-P-C4' energy: -185.150 flat angles P-C4'-P energy: -132.684 tors. eta vs tors. theta energy: -239.771 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2712.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.712179 (E_RNA) where: Base-Base interactions energy: -1863.848 where: short stacking energy: -765.938 Base-Backbone interact. energy: -4.134 local terms energy: -848.730642 where: bonds (distance) C4'-P energy: -153.083 bonds (distance) P-C4' energy: -142.821 flat angles C4'-P-C4' energy: -188.100 flat angles P-C4'-P energy: -115.104 tors. eta vs tors. theta energy: -249.623 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2469.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.964912 (E_RNA) where: Base-Base interactions energy: -1688.067 where: short stacking energy: -691.120 Base-Backbone interact. energy: 1.214 local terms energy: -790.111940 where: bonds (distance) C4'-P energy: -146.452 bonds (distance) P-C4' energy: -143.609 flat angles C4'-P-C4' energy: -194.285 flat angles P-C4'-P energy: -95.111 tors. eta vs tors. theta energy: -210.656 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2178.408588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.968150 (E_RNA) where: Base-Base interactions energy: -1480.088 where: short stacking energy: -611.984 Base-Backbone interact. energy: -1.489 local terms energy: -709.390259 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -172.393 flat angles P-C4'-P energy: -104.194 tors. eta vs tors. theta energy: -166.275 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2160.644092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.644092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.173396 (E_RNA) where: Base-Base interactions energy: -1474.241 where: short stacking energy: -575.295 Base-Backbone interact. energy: -2.284 local terms energy: -699.648906 where: bonds (distance) C4'-P energy: -128.295 bonds (distance) P-C4' energy: -138.193 flat angles C4'-P-C4' energy: -152.804 flat angles P-C4'-P energy: -100.383 tors. eta vs tors. theta energy: -179.973 Dist. restrs. and SS energy: 15.529 (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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1988.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.062429 (E_RNA) where: Base-Base interactions energy: -1349.913 where: short stacking energy: -529.799 Base-Backbone interact. energy: -6.699 local terms energy: -651.450433 where: bonds (distance) C4'-P energy: -159.025 bonds (distance) P-C4' energy: -137.606 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -78.674 tors. eta vs tors. theta energy: -145.658 Dist. restrs. and SS energy: 19.240 (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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -3304.749158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.749158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.795294 (E_RNA) where: Base-Base interactions energy: -2292.433 where: short stacking energy: -927.669 Base-Backbone interact. energy: -4.440 local terms energy: -1012.922384 where: bonds (distance) C4'-P energy: -186.110 bonds (distance) P-C4' energy: -191.975 flat angles C4'-P-C4' energy: -212.365 flat angles P-C4'-P energy: -141.198 tors. eta vs tors. theta energy: -281.274 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -3147.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.964801 (E_RNA) where: Base-Base interactions energy: -2192.345 where: short stacking energy: -875.367 Base-Backbone interact. energy: -5.126 local terms energy: -952.493614 where: bonds (distance) C4'-P energy: -164.575 bonds (distance) P-C4' energy: -170.211 flat angles C4'-P-C4' energy: -205.204 flat angles P-C4'-P energy: -141.892 tors. eta vs tors. theta energy: -270.612 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -3030.937182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.937182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.359214 (E_RNA) where: Base-Base interactions energy: -2122.861 where: short stacking energy: -854.263 Base-Backbone interact. energy: -0.180 local terms energy: -911.318386 where: bonds (distance) C4'-P energy: -174.132 bonds (distance) P-C4' energy: -167.265 flat angles C4'-P-C4' energy: -171.492 flat angles P-C4'-P energy: -133.288 tors. eta vs tors. theta energy: -265.142 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2829.567048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.567048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.018624 (E_RNA) where: Base-Base interactions energy: -1922.724 where: short stacking energy: -820.644 Base-Backbone interact. energy: 0.299 local terms energy: -912.594173 where: bonds (distance) C4'-P energy: -161.780 bonds (distance) P-C4' energy: -171.338 flat angles C4'-P-C4' energy: -185.487 flat angles P-C4'-P energy: -137.261 tors. eta vs tors. theta energy: -256.729 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2759.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.656847 (E_RNA) where: Base-Base interactions energy: -1894.595 where: short stacking energy: -798.514 Base-Backbone interact. energy: -3.992 local terms energy: -864.069445 where: bonds (distance) C4'-P energy: -149.451 bonds (distance) P-C4' energy: -161.712 flat angles C4'-P-C4' energy: -184.318 flat angles P-C4'-P energy: -126.099 tors. eta vs tors. theta energy: -242.490 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2717.782017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.782017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.528322 (E_RNA) where: Base-Base interactions energy: -1873.110 where: short stacking energy: -810.269 Base-Backbone interact. energy: 2.273 local terms energy: -850.691408 where: bonds (distance) C4'-P energy: -145.529 bonds (distance) P-C4' energy: -154.164 flat angles C4'-P-C4' energy: -182.111 flat angles P-C4'-P energy: -113.774 tors. eta vs tors. theta energy: -255.112 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2432.141501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.141501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.838987 (E_RNA) where: Base-Base interactions energy: -1663.386 where: short stacking energy: -678.815 Base-Backbone interact. energy: 2.621 local terms energy: -778.074035 where: bonds (distance) C4'-P energy: -145.417 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -170.858 flat angles P-C4'-P energy: -103.854 tors. eta vs tors. theta energy: -213.068 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2216.416243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.416243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.068719 (E_RNA) where: Base-Base interactions energy: -1501.766 where: short stacking energy: -604.058 Base-Backbone interact. energy: 1.809 local terms energy: -738.111806 where: bonds (distance) C4'-P energy: -155.027 bonds (distance) P-C4' energy: -145.045 flat angles C4'-P-C4' energy: -150.370 flat angles P-C4'-P energy: -103.929 tors. eta vs tors. theta energy: -183.742 Dist. restrs. and SS energy: 21.652 (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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2141.175304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.175304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.181107 (E_RNA) where: Base-Base interactions energy: -1429.744 where: short stacking energy: -605.137 Base-Backbone interact. energy: 2.987 local terms energy: -741.423633 where: bonds (distance) C4'-P energy: -136.871 bonds (distance) P-C4' energy: -156.721 flat angles C4'-P-C4' energy: -158.028 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -195.422 Dist. restrs. and SS energy: 27.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1988.906311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.906311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.263952 (E_RNA) where: Base-Base interactions energy: -1371.080 where: short stacking energy: -547.907 Base-Backbone interact. energy: -0.574 local terms energy: -634.610029 where: bonds (distance) C4'-P energy: -138.640 bonds (distance) P-C4' energy: -129.752 flat angles C4'-P-C4' energy: -122.002 flat angles P-C4'-P energy: -96.509 tors. eta vs tors. theta energy: -147.708 Dist. restrs. and SS energy: 17.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3267.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.299912 (E_RNA) where: Base-Base interactions energy: -2248.558 where: short stacking energy: -898.125 Base-Backbone interact. energy: -0.715 local terms energy: -1021.027077 where: bonds (distance) C4'-P energy: -189.679 bonds (distance) P-C4' energy: -196.839 flat angles C4'-P-C4' energy: -208.930 flat angles P-C4'-P energy: -147.303 tors. eta vs tors. theta energy: -278.276 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -3118.478078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.478078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.203241 (E_RNA) where: Base-Base interactions energy: -2161.383 where: short stacking energy: -868.408 Base-Backbone interact. energy: -3.953 local terms energy: -956.866562 where: bonds (distance) C4'-P energy: -186.974 bonds (distance) P-C4' energy: -174.026 flat angles C4'-P-C4' energy: -217.873 flat angles P-C4'-P energy: -111.781 tors. eta vs tors. theta energy: -266.214 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -3051.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.848172 (E_RNA) where: Base-Base interactions energy: -2097.888 where: short stacking energy: -872.775 Base-Backbone interact. energy: -4.395 local terms energy: -953.565205 where: bonds (distance) C4'-P energy: -171.817 bonds (distance) P-C4' energy: -169.479 flat angles C4'-P-C4' energy: -202.267 flat angles P-C4'-P energy: -127.692 tors. eta vs tors. theta energy: -282.311 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2868.106791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.106791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.298021 (E_RNA) where: Base-Base interactions energy: -2018.817 where: short stacking energy: -802.375 Base-Backbone interact. energy: -0.707 local terms energy: -850.773882 where: bonds (distance) C4'-P energy: -140.203 bonds (distance) P-C4' energy: -146.073 flat angles C4'-P-C4' energy: -194.900 flat angles P-C4'-P energy: -120.489 tors. eta vs tors. theta energy: -249.110 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. 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: -2742.702629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.702629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.606911 (E_RNA) where: Base-Base interactions energy: -1844.820 where: short stacking energy: -772.951 Base-Backbone interact. energy: 2.794 local terms energy: -903.580122 where: bonds (distance) C4'-P energy: -171.942 bonds (distance) P-C4' energy: -161.247 flat angles C4'-P-C4' energy: -191.991 flat angles P-C4'-P energy: -128.830 tors. eta vs tors. theta energy: -249.570 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2656.521340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.521340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.542405 (E_RNA) where: Base-Base interactions energy: -1810.913 where: short stacking energy: -753.936 Base-Backbone interact. energy: -3.700 local terms energy: -846.929100 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -151.939 flat angles C4'-P-C4' energy: -186.749 flat angles P-C4'-P energy: -126.287 tors. eta vs tors. theta energy: -236.848 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2485.613287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.613287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.665661 (E_RNA) where: Base-Base interactions energy: -1671.454 where: short stacking energy: -689.577 Base-Backbone interact. energy: -2.267 local terms energy: -817.944750 where: bonds (distance) C4'-P energy: -154.462 bonds (distance) P-C4' energy: -147.683 flat angles C4'-P-C4' energy: -189.351 flat angles P-C4'-P energy: -112.868 tors. eta vs tors. theta energy: -213.582 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2195.916819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.916819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.356143 (E_RNA) where: Base-Base interactions energy: -1464.907 where: short stacking energy: -578.119 Base-Backbone interact. energy: -1.541 local terms energy: -742.907260 where: bonds (distance) C4'-P energy: -178.450 bonds (distance) P-C4' energy: -159.707 flat angles C4'-P-C4' energy: -154.312 flat angles P-C4'-P energy: -84.707 tors. eta vs tors. theta energy: -165.732 Dist. restrs. and SS energy: 13.439 (S_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: 389 Temperature: 1.300000 Total energy: -2131.286353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.286353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.602554 (E_RNA) where: Base-Base interactions energy: -1479.049 where: short stacking energy: -610.426 Base-Backbone interact. energy: 1.107 local terms energy: -674.660426 where: bonds (distance) C4'-P energy: -117.318 bonds (distance) P-C4' energy: -133.327 flat angles C4'-P-C4' energy: -161.501 flat angles P-C4'-P energy: -73.610 tors. eta vs tors. theta energy: -188.904 Dist. restrs. and SS energy: 21.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -2032.927172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.927172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.887925 (E_RNA) where: Base-Base interactions energy: -1421.298 where: short stacking energy: -559.219 Base-Backbone interact. energy: 1.469 local terms energy: -625.058898 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -136.812 flat angles C4'-P-C4' energy: -145.681 flat angles P-C4'-P energy: -72.534 tors. eta vs tors. theta energy: -154.723 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -3282.340839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.682692 (E_RNA) where: Base-Base interactions energy: -2272.220 where: short stacking energy: -917.777 Base-Backbone interact. energy: -6.120 local terms energy: -1007.342124 where: bonds (distance) C4'-P energy: -190.944 bonds (distance) P-C4' energy: -171.053 flat angles C4'-P-C4' energy: -222.006 flat angles P-C4'-P energy: -143.919 tors. eta vs tors. theta energy: -279.421 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -3157.425284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.425284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.844941 (E_RNA) where: Base-Base interactions energy: -2188.134 where: short stacking energy: -875.640 Base-Backbone interact. energy: -6.742 local terms energy: -964.968965 where: bonds (distance) C4'-P energy: -172.941 bonds (distance) P-C4' energy: -182.846 flat angles C4'-P-C4' energy: -199.469 flat angles P-C4'-P energy: -134.897 tors. eta vs tors. theta energy: -274.816 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -3041.719799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.719799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.718597 (E_RNA) where: Base-Base interactions energy: -2120.474 where: short stacking energy: -861.106 Base-Backbone interact. energy: -4.093 local terms energy: -923.151806 where: bonds (distance) C4'-P energy: -166.156 bonds (distance) P-C4' energy: -160.070 flat angles C4'-P-C4' energy: -197.308 flat angles P-C4'-P energy: -130.497 tors. eta vs tors. theta energy: -269.121 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2887.734519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.734519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.210732 (E_RNA) where: Base-Base interactions energy: -1987.593 where: short stacking energy: -832.349 Base-Backbone interact. energy: -0.439 local terms energy: -904.178126 where: bonds (distance) C4'-P energy: -155.551 bonds (distance) P-C4' energy: -149.914 flat angles C4'-P-C4' energy: -207.474 flat angles P-C4'-P energy: -131.671 tors. eta vs tors. theta energy: -259.569 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2757.727800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.727800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.078334 (E_RNA) where: Base-Base interactions energy: -1887.986 where: short stacking energy: -787.764 Base-Backbone interact. energy: -0.237 local terms energy: -871.854824 where: bonds (distance) C4'-P energy: -155.579 bonds (distance) P-C4' energy: -169.716 flat angles C4'-P-C4' energy: -185.836 flat angles P-C4'-P energy: -124.072 tors. eta vs tors. theta energy: -236.653 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2696.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.462703 (E_RNA) where: Base-Base interactions energy: -1861.090 where: short stacking energy: -753.285 Base-Backbone interact. energy: -3.743 local terms energy: -835.629643 where: bonds (distance) C4'-P energy: -141.018 bonds (distance) P-C4' energy: -155.893 flat angles C4'-P-C4' energy: -185.430 flat angles P-C4'-P energy: -109.691 tors. eta vs tors. theta energy: -243.598 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2428.432843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.432843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.465076 (E_RNA) where: Base-Base interactions energy: -1661.429 where: short stacking energy: -699.819 Base-Backbone interact. energy: -2.801 local terms energy: -768.235788 where: bonds (distance) C4'-P energy: -144.000 bonds (distance) P-C4' energy: -147.503 flat angles C4'-P-C4' energy: -162.977 flat angles P-C4'-P energy: -103.840 tors. eta vs tors. theta energy: -209.915 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2280.152472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.152472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.418162 (E_RNA) where: Base-Base interactions energy: -1573.937 where: short stacking energy: -656.755 Base-Backbone interact. energy: -1.230 local terms energy: -718.250744 where: bonds (distance) C4'-P energy: -138.506 bonds (distance) P-C4' energy: -153.424 flat angles C4'-P-C4' energy: -170.995 flat angles P-C4'-P energy: -80.224 tors. eta vs tors. theta energy: -175.102 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2120.230750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.230750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.883171 (E_RNA) where: Base-Base interactions energy: -1430.748 where: short stacking energy: -548.089 Base-Backbone interact. energy: 3.776 local terms energy: -713.911234 where: bonds (distance) C4'-P energy: -153.494 bonds (distance) P-C4' energy: -143.247 flat angles C4'-P-C4' energy: -157.383 flat angles P-C4'-P energy: -100.953 tors. eta vs tors. theta energy: -158.834 Dist. restrs. and SS energy: 20.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -2054.480483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.480483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.448514 (E_RNA) where: Base-Base interactions energy: -1407.946 where: short stacking energy: -566.594 Base-Backbone interact. energy: 1.180 local terms energy: -676.682362 where: bonds (distance) C4'-P energy: -151.273 bonds (distance) P-C4' energy: -143.515 flat angles C4'-P-C4' energy: -128.827 flat angles P-C4'-P energy: -97.613 tors. eta vs tors. theta energy: -155.455 Dist. restrs. and SS energy: 28.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -3285.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.981643 (E_RNA) where: Base-Base interactions energy: -2272.985 where: short stacking energy: -888.716 Base-Backbone interact. energy: -1.777 local terms energy: -1014.219695 where: bonds (distance) C4'-P energy: -165.940 bonds (distance) P-C4' energy: -192.630 flat angles C4'-P-C4' energy: -209.393 flat angles P-C4'-P energy: -158.319 tors. eta vs tors. theta energy: -287.938 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -3161.056691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.056691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.771526 (E_RNA) where: Base-Base interactions energy: -2174.705 where: short stacking energy: -887.039 Base-Backbone interact. energy: -5.945 local terms energy: -985.120803 where: bonds (distance) C4'-P energy: -175.604 bonds (distance) P-C4' energy: -187.301 flat angles C4'-P-C4' energy: -218.254 flat angles P-C4'-P energy: -118.405 tors. eta vs tors. theta energy: -285.557 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -3032.590242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.590242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.827608 (E_RNA) where: Base-Base interactions energy: -2096.774 where: short stacking energy: -841.885 Base-Backbone interact. energy: -3.783 local terms energy: -939.270650 where: bonds (distance) C4'-P energy: -176.575 bonds (distance) P-C4' energy: -174.818 flat angles C4'-P-C4' energy: -198.252 flat angles P-C4'-P energy: -122.270 tors. eta vs tors. theta energy: -267.356 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2872.098215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.098215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.181133 (E_RNA) where: Base-Base interactions energy: -1957.485 where: short stacking energy: -850.220 Base-Backbone interact. energy: -1.665 local terms energy: -917.031676 where: bonds (distance) C4'-P energy: -161.215 bonds (distance) P-C4' energy: -165.703 flat angles C4'-P-C4' energy: -198.657 flat angles P-C4'-P energy: -135.650 tors. eta vs tors. theta energy: -255.807 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2750.889874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.889874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.217550 (E_RNA) where: Base-Base interactions energy: -1865.754 where: short stacking energy: -780.090 Base-Backbone interact. energy: -5.604 local terms energy: -884.859277 where: bonds (distance) C4'-P energy: -156.726 bonds (distance) P-C4' energy: -178.722 flat angles C4'-P-C4' energy: -181.878 flat angles P-C4'-P energy: -125.835 tors. eta vs tors. theta energy: -241.698 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2662.169751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.169751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.874401 (E_RNA) where: Base-Base interactions energy: -1832.131 where: short stacking energy: -738.795 Base-Backbone interact. energy: 0.286 local terms energy: -834.029044 where: bonds (distance) C4'-P energy: -154.200 bonds (distance) P-C4' energy: -162.515 flat angles C4'-P-C4' energy: -174.593 flat angles P-C4'-P energy: -107.672 tors. eta vs tors. theta energy: -235.049 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2413.802603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.802603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.990180 (E_RNA) where: Base-Base interactions energy: -1613.877 where: short stacking energy: -647.866 Base-Backbone interact. energy: 2.063 local terms energy: -806.176679 where: bonds (distance) C4'-P energy: -159.084 bonds (distance) P-C4' energy: -165.981 flat angles C4'-P-C4' energy: -166.409 flat angles P-C4'-P energy: -111.458 tors. eta vs tors. theta energy: -203.245 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2241.132988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.132988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.959914 (E_RNA) where: Base-Base interactions energy: -1539.168 where: short stacking energy: -648.888 Base-Backbone interact. energy: 12.740 local terms energy: -731.532518 where: bonds (distance) C4'-P energy: -124.312 bonds (distance) P-C4' energy: -126.907 flat angles C4'-P-C4' energy: -179.486 flat angles P-C4'-P energy: -107.004 tors. eta vs tors. theta energy: -193.825 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2151.871770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.871770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.728233 (E_RNA) where: Base-Base interactions energy: -1471.833 where: short stacking energy: -580.077 Base-Backbone interact. energy: 0.295 local terms energy: -695.190819 where: bonds (distance) C4'-P energy: -118.867 bonds (distance) P-C4' energy: -164.039 flat angles C4'-P-C4' energy: -169.600 flat angles P-C4'-P energy: -76.234 tors. eta vs tors. theta energy: -166.451 Dist. restrs. and SS energy: 14.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1978.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.574116 (E_RNA) where: Base-Base interactions energy: -1328.859 where: short stacking energy: -550.662 Base-Backbone interact. energy: -5.097 local terms energy: -672.617826 where: bonds (distance) C4'-P energy: -133.791 bonds (distance) P-C4' energy: -142.104 flat angles C4'-P-C4' energy: -138.397 flat angles P-C4'-P energy: -109.660 tors. eta vs tors. theta energy: -148.665 Dist. restrs. and SS energy: 28.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -3266.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.898682 (E_RNA) where: Base-Base interactions energy: -2249.720 where: short stacking energy: -907.047 Base-Backbone interact. energy: -3.713 local terms energy: -1016.466026 where: bonds (distance) C4'-P energy: -168.288 bonds (distance) P-C4' energy: -192.408 flat angles C4'-P-C4' energy: -214.271 flat angles P-C4'-P energy: -146.445 tors. eta vs tors. theta energy: -295.054 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -3148.746261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.746261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.889441 (E_RNA) where: Base-Base interactions energy: -2186.602 where: short stacking energy: -896.098 Base-Backbone interact. energy: -3.644 local terms energy: -961.643059 where: bonds (distance) C4'-P energy: -172.882 bonds (distance) P-C4' energy: -167.439 flat angles C4'-P-C4' energy: -206.483 flat angles P-C4'-P energy: -124.857 tors. eta vs tors. theta energy: -289.983 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -3070.743954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.743954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.853734 (E_RNA) where: Base-Base interactions energy: -2124.851 where: short stacking energy: -860.246 Base-Backbone interact. energy: -7.883 local terms energy: -942.120468 where: bonds (distance) C4'-P energy: -149.456 bonds (distance) P-C4' energy: -177.606 flat angles C4'-P-C4' energy: -203.950 flat angles P-C4'-P energy: -140.253 tors. eta vs tors. theta energy: -270.855 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2857.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.136023 (E_RNA) where: Base-Base interactions energy: -1957.664 where: short stacking energy: -800.926 Base-Backbone interact. energy: -1.959 local terms energy: -902.512837 where: bonds (distance) C4'-P energy: -159.133 bonds (distance) P-C4' energy: -185.654 flat angles C4'-P-C4' energy: -193.062 flat angles P-C4'-P energy: -114.090 tors. eta vs tors. theta energy: -250.574 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2742.041346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.041346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.622812 (E_RNA) where: Base-Base interactions energy: -1871.212 where: short stacking energy: -770.136 Base-Backbone interact. energy: 3.044 local terms energy: -878.454614 where: bonds (distance) C4'-P energy: -157.274 bonds (distance) P-C4' energy: -167.789 flat angles C4'-P-C4' energy: -179.747 flat angles P-C4'-P energy: -137.103 tors. eta vs tors. theta energy: -236.542 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2628.543627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.543627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.687512 (E_RNA) where: Base-Base interactions energy: -1765.621 where: short stacking energy: -759.272 Base-Backbone interact. energy: -4.059 local terms energy: -866.007580 where: bonds (distance) C4'-P energy: -147.111 bonds (distance) P-C4' energy: -175.848 flat angles C4'-P-C4' energy: -188.661 flat angles P-C4'-P energy: -129.103 tors. eta vs tors. theta energy: -225.285 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2421.514865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.514865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.034545 (E_RNA) where: Base-Base interactions energy: -1639.947 where: short stacking energy: -670.843 Base-Backbone interact. energy: -1.743 local terms energy: -785.344543 where: bonds (distance) C4'-P energy: -147.328 bonds (distance) P-C4' energy: -142.310 flat angles C4'-P-C4' energy: -163.758 flat angles P-C4'-P energy: -131.749 tors. eta vs tors. theta energy: -200.199 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2200.029316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.029316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.691790 (E_RNA) where: Base-Base interactions energy: -1517.241 where: short stacking energy: -619.647 Base-Backbone interact. energy: 5.801 local terms energy: -707.252346 where: bonds (distance) C4'-P energy: -138.804 bonds (distance) P-C4' energy: -147.687 flat angles C4'-P-C4' energy: -144.584 flat angles P-C4'-P energy: -116.192 tors. eta vs tors. theta energy: -159.986 Dist. restrs. and SS energy: 18.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2126.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.586728 (E_RNA) where: Base-Base interactions energy: -1463.125 where: short stacking energy: -588.798 Base-Backbone interact. energy: 7.678 local terms energy: -691.140045 where: bonds (distance) C4'-P energy: -149.329 bonds (distance) P-C4' energy: -135.742 flat angles C4'-P-C4' energy: -171.307 flat angles P-C4'-P energy: -88.818 tors. eta vs tors. theta energy: -145.946 Dist. restrs. and SS energy: 19.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1975.545144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.545144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.796173 (E_RNA) where: Base-Base interactions energy: -1345.965 where: short stacking energy: -560.299 Base-Backbone interact. energy: 0.754 local terms energy: -659.584657 where: bonds (distance) C4'-P energy: -146.841 bonds (distance) P-C4' energy: -129.322 flat angles C4'-P-C4' energy: -153.251 flat angles P-C4'-P energy: -101.405 tors. eta vs tors. theta energy: -128.766 Dist. restrs. and SS energy: 29.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3266.412230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.412230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.618158 (E_RNA) where: Base-Base interactions energy: -2230.601 where: short stacking energy: -928.110 Base-Backbone interact. energy: -3.627 local terms energy: -1036.390096 where: bonds (distance) C4'-P energy: -189.910 bonds (distance) P-C4' energy: -196.489 flat angles C4'-P-C4' energy: -206.292 flat angles P-C4'-P energy: -154.664 tors. eta vs tors. theta energy: -289.035 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -3126.375844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.375844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3130.641983 (E_RNA) where: Base-Base interactions energy: -2187.983 where: short stacking energy: -887.805 Base-Backbone interact. energy: 1.927 local terms energy: -944.586050 where: bonds (distance) C4'-P energy: -168.319 bonds (distance) P-C4' energy: -175.595 flat angles C4'-P-C4' energy: -189.237 flat angles P-C4'-P energy: -139.151 tors. eta vs tors. theta energy: -272.285 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -3064.465521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.465521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.712753 (E_RNA) where: Base-Base interactions energy: -2139.770 where: short stacking energy: -865.031 Base-Backbone interact. energy: 1.252 local terms energy: -932.194803 where: bonds (distance) C4'-P energy: -154.580 bonds (distance) P-C4' energy: -173.150 flat angles C4'-P-C4' energy: -190.515 flat angles P-C4'-P energy: -137.364 tors. eta vs tors. theta energy: -276.586 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2941.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.791745 (E_RNA) where: Base-Base interactions energy: -2024.392 where: short stacking energy: -824.673 Base-Backbone interact. energy: -4.260 local terms energy: -918.139456 where: bonds (distance) C4'-P energy: -175.342 bonds (distance) P-C4' energy: -162.005 flat angles C4'-P-C4' energy: -191.933 flat angles P-C4'-P energy: -126.158 tors. eta vs tors. theta energy: -262.701 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2723.026143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.782524 (E_RNA) where: Base-Base interactions energy: -1864.922 where: short stacking energy: -773.751 Base-Backbone interact. energy: -3.411 local terms energy: -860.449581 where: bonds (distance) C4'-P energy: -147.483 bonds (distance) P-C4' energy: -157.603 flat angles C4'-P-C4' energy: -185.052 flat angles P-C4'-P energy: -117.491 tors. eta vs tors. theta energy: -252.820 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2668.700617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.700617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.674869 (E_RNA) where: Base-Base interactions energy: -1817.726 where: short stacking energy: -773.086 Base-Backbone interact. energy: -3.527 local terms energy: -853.421962 where: bonds (distance) C4'-P energy: -149.026 bonds (distance) P-C4' energy: -158.371 flat angles C4'-P-C4' energy: -178.513 flat angles P-C4'-P energy: -125.820 tors. eta vs tors. theta energy: -241.692 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2455.045887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.045887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.623141 (E_RNA) where: Base-Base interactions energy: -1668.773 where: short stacking energy: -670.958 Base-Backbone interact. energy: -6.156 local terms energy: -786.694333 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -159.446 flat angles C4'-P-C4' energy: -170.928 flat angles P-C4'-P energy: -111.076 tors. eta vs tors. theta energy: -206.768 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2225.852069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.852069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.475234 (E_RNA) where: Base-Base interactions energy: -1504.883 where: short stacking energy: -578.557 Base-Backbone interact. energy: -1.677 local terms energy: -735.915930 where: bonds (distance) C4'-P energy: -150.282 bonds (distance) P-C4' energy: -149.494 flat angles C4'-P-C4' energy: -166.839 flat angles P-C4'-P energy: -103.300 tors. eta vs tors. theta energy: -166.001 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2155.444942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.444942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.286985 (E_RNA) where: Base-Base interactions energy: -1451.493 where: short stacking energy: -555.953 Base-Backbone interact. energy: 5.402 local terms energy: -728.195724 where: bonds (distance) C4'-P energy: -151.752 bonds (distance) P-C4' energy: -150.962 flat angles C4'-P-C4' energy: -165.465 flat angles P-C4'-P energy: -99.866 tors. eta vs tors. theta energy: -160.151 Dist. restrs. and SS energy: 18.842 (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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2070.350478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.350478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.743426 (E_RNA) where: Base-Base interactions energy: -1429.606 where: short stacking energy: -555.450 Base-Backbone interact. energy: -1.826 local terms energy: -653.311414 where: bonds (distance) C4'-P energy: -132.844 bonds (distance) P-C4' energy: -136.440 flat angles C4'-P-C4' energy: -146.946 flat angles P-C4'-P energy: -88.999 tors. eta vs tors. theta energy: -148.083 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3284.830670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.830670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.492820 (E_RNA) where: Base-Base interactions energy: -2288.522 where: short stacking energy: -922.061 Base-Backbone interact. energy: -2.385 local terms energy: -997.585977 where: bonds (distance) C4'-P energy: -178.772 bonds (distance) P-C4' energy: -177.526 flat angles C4'-P-C4' energy: -206.189 flat angles P-C4'-P energy: -146.793 tors. eta vs tors. theta energy: -288.307 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -3103.331303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.331303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.181349 (E_RNA) where: Base-Base interactions energy: -2163.527 where: short stacking energy: -866.460 Base-Backbone interact. energy: 3.333 local terms energy: -945.986969 where: bonds (distance) C4'-P energy: -167.144 bonds (distance) P-C4' energy: -162.927 flat angles C4'-P-C4' energy: -201.287 flat angles P-C4'-P energy: -147.497 tors. eta vs tors. theta energy: -267.133 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -3015.404778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.404778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.808450 (E_RNA) where: Base-Base interactions energy: -2105.176 where: short stacking energy: -861.173 Base-Backbone interact. energy: 3.030 local terms energy: -916.662600 where: bonds (distance) C4'-P energy: -158.073 bonds (distance) P-C4' energy: -171.392 flat angles C4'-P-C4' energy: -191.533 flat angles P-C4'-P energy: -118.210 tors. eta vs tors. theta energy: -277.455 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2914.070210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.070210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.644014 (E_RNA) where: Base-Base interactions energy: -2032.475 where: short stacking energy: -833.481 Base-Backbone interact. energy: -2.783 local terms energy: -882.385897 where: bonds (distance) C4'-P energy: -148.804 bonds (distance) P-C4' energy: -159.448 flat angles C4'-P-C4' energy: -178.799 flat angles P-C4'-P energy: -133.884 tors. eta vs tors. theta energy: -261.451 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2767.729387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.729387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.991901 (E_RNA) where: Base-Base interactions energy: -1908.876 where: short stacking energy: -783.478 Base-Backbone interact. energy: -2.409 local terms energy: -863.706688 where: bonds (distance) C4'-P energy: -161.834 bonds (distance) P-C4' energy: -155.814 flat angles C4'-P-C4' energy: -184.510 flat angles P-C4'-P energy: -111.874 tors. eta vs tors. theta energy: -249.674 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2675.179998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.179998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.489808 (E_RNA) where: Base-Base interactions energy: -1786.852 where: short stacking energy: -751.557 Base-Backbone interact. energy: 0.633 local terms energy: -897.271142 where: bonds (distance) C4'-P energy: -163.154 bonds (distance) P-C4' energy: -172.898 flat angles C4'-P-C4' energy: -190.263 flat angles P-C4'-P energy: -124.958 tors. eta vs tors. theta energy: -245.999 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2497.655389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.655389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.666076 (E_RNA) where: Base-Base interactions energy: -1681.178 where: short stacking energy: -680.238 Base-Backbone interact. energy: -2.016 local terms energy: -818.471704 where: bonds (distance) C4'-P energy: -142.485 bonds (distance) P-C4' energy: -151.362 flat angles C4'-P-C4' energy: -190.943 flat angles P-C4'-P energy: -115.385 tors. eta vs tors. theta energy: -218.296 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2231.947695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.947695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.261670 (E_RNA) where: Base-Base interactions energy: -1502.693 where: short stacking energy: -622.853 Base-Backbone interact. energy: 10.954 local terms energy: -759.522971 where: bonds (distance) C4'-P energy: -141.269 bonds (distance) P-C4' energy: -175.024 flat angles C4'-P-C4' energy: -157.327 flat angles P-C4'-P energy: -107.581 tors. eta vs tors. theta energy: -178.322 Dist. restrs. and SS energy: 19.314 (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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2236.264387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.264387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.671831 (E_RNA) where: Base-Base interactions energy: -1535.630 where: short stacking energy: -617.014 Base-Backbone interact. energy: 2.700 local terms energy: -715.742518 where: bonds (distance) C4'-P energy: -131.617 bonds (distance) P-C4' energy: -145.995 flat angles C4'-P-C4' energy: -155.941 flat angles P-C4'-P energy: -102.109 tors. eta vs tors. theta energy: -180.080 Dist. restrs. and SS energy: 12.407 (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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1955.250255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.250255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.248637 (E_RNA) where: Base-Base interactions energy: -1328.759 where: short stacking energy: -531.264 Base-Backbone interact. energy: -0.091 local terms energy: -645.398197 where: bonds (distance) C4'-P energy: -127.087 bonds (distance) P-C4' energy: -157.780 flat angles C4'-P-C4' energy: -150.920 flat angles P-C4'-P energy: -83.897 tors. eta vs tors. theta energy: -125.715 Dist. restrs. and SS energy: 18.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3278.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3278.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.148659 (E_RNA) where: Base-Base interactions energy: -2264.583 where: short stacking energy: -934.487 Base-Backbone interact. energy: -3.116 local terms energy: -1013.449019 where: bonds (distance) C4'-P energy: -170.216 bonds (distance) P-C4' energy: -182.030 flat angles C4'-P-C4' energy: -222.158 flat angles P-C4'-P energy: -142.842 tors. eta vs tors. theta energy: -296.203 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -3100.584491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.584491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.204011 (E_RNA) where: Base-Base interactions energy: -2133.212 where: short stacking energy: -893.655 Base-Backbone interact. energy: 0.010 local terms energy: -971.001703 where: bonds (distance) C4'-P energy: -176.286 bonds (distance) P-C4' energy: -182.329 flat angles C4'-P-C4' energy: -198.601 flat angles P-C4'-P energy: -132.330 tors. eta vs tors. theta energy: -281.456 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -3020.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.171844 (E_RNA) where: Base-Base interactions energy: -2110.296 where: short stacking energy: -849.394 Base-Backbone interact. energy: -1.620 local terms energy: -912.256268 where: bonds (distance) C4'-P energy: -158.472 bonds (distance) P-C4' energy: -181.206 flat angles C4'-P-C4' energy: -190.831 flat angles P-C4'-P energy: -123.306 tors. eta vs tors. theta energy: -258.441 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2923.017544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.017544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.302386 (E_RNA) where: Base-Base interactions energy: -2016.412 where: short stacking energy: -854.525 Base-Backbone interact. energy: -3.185 local terms energy: -909.705164 where: bonds (distance) C4'-P energy: -172.112 bonds (distance) P-C4' energy: -157.851 flat angles C4'-P-C4' energy: -198.683 flat angles P-C4'-P energy: -122.446 tors. eta vs tors. theta energy: -258.613 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. 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: -2712.687534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.687534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.808452 (E_RNA) where: Base-Base interactions energy: -1850.895 where: short stacking energy: -762.629 Base-Backbone interact. energy: -1.209 local terms energy: -866.703894 where: bonds (distance) C4'-P energy: -162.311 bonds (distance) P-C4' energy: -156.532 flat angles C4'-P-C4' energy: -173.059 flat angles P-C4'-P energy: -131.765 tors. eta vs tors. theta energy: -243.037 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2634.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.249366 (E_RNA) where: Base-Base interactions energy: -1797.249 where: short stacking energy: -742.306 Base-Backbone interact. energy: -2.863 local terms energy: -839.137876 where: bonds (distance) C4'-P energy: -158.323 bonds (distance) P-C4' energy: -157.842 flat angles C4'-P-C4' energy: -171.959 flat angles P-C4'-P energy: -117.960 tors. eta vs tors. theta energy: -233.053 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2407.742566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.742566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.492649 (E_RNA) where: Base-Base interactions energy: -1630.591 where: short stacking energy: -665.283 Base-Backbone interact. energy: 2.315 local terms energy: -787.216068 where: bonds (distance) C4'-P energy: -135.434 bonds (distance) P-C4' energy: -149.940 flat angles C4'-P-C4' energy: -170.290 flat angles P-C4'-P energy: -120.225 tors. eta vs tors. theta energy: -211.328 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2210.127416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.127416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.180950 (E_RNA) where: Base-Base interactions energy: -1483.449 where: short stacking energy: -590.514 Base-Backbone interact. energy: -1.561 local terms energy: -740.170530 where: bonds (distance) C4'-P energy: -152.067 bonds (distance) P-C4' energy: -138.189 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -114.849 tors. eta vs tors. theta energy: -180.363 Dist. restrs. and SS energy: 15.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2136.601250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.601250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.854538 (E_RNA) where: Base-Base interactions energy: -1470.134 where: short stacking energy: -586.337 Base-Backbone interact. energy: -3.074 local terms energy: -680.645958 where: bonds (distance) C4'-P energy: -120.234 bonds (distance) P-C4' energy: -151.742 flat angles C4'-P-C4' energy: -159.627 flat angles P-C4'-P energy: -90.415 tors. eta vs tors. theta energy: -158.628 Dist. restrs. and SS energy: 17.253 (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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -2003.602269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.152624 (E_RNA) where: Base-Base interactions energy: -1373.606 where: short stacking energy: -522.916 Base-Backbone interact. energy: 2.566 local terms energy: -646.112726 where: bonds (distance) C4'-P energy: -130.843 bonds (distance) P-C4' energy: -121.253 flat angles C4'-P-C4' energy: -138.222 flat angles P-C4'-P energy: -104.562 tors. eta vs tors. theta energy: -151.233 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -3261.669152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.669152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3265.404427 (E_RNA) where: Base-Base interactions energy: -2275.789 where: short stacking energy: -926.461 Base-Backbone interact. energy: -0.461 local terms energy: -989.154311 where: bonds (distance) C4'-P energy: -182.623 bonds (distance) P-C4' energy: -187.288 flat angles C4'-P-C4' energy: -195.987 flat angles P-C4'-P energy: -142.391 tors. eta vs tors. theta energy: -280.865 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -3126.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.407408 (E_RNA) where: Base-Base interactions energy: -2161.687 where: short stacking energy: -899.409 Base-Backbone interact. energy: -4.282 local terms energy: -963.438165 where: bonds (distance) C4'-P energy: -178.028 bonds (distance) P-C4' energy: -171.885 flat angles C4'-P-C4' energy: -200.907 flat angles P-C4'-P energy: -145.741 tors. eta vs tors. theta energy: -266.877 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -3006.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.537923 (E_RNA) where: Base-Base interactions energy: -2061.100 where: short stacking energy: -840.079 Base-Backbone interact. energy: -0.935 local terms energy: -948.502724 where: bonds (distance) C4'-P energy: -166.354 bonds (distance) P-C4' energy: -171.053 flat angles C4'-P-C4' energy: -192.941 flat angles P-C4'-P energy: -136.523 tors. eta vs tors. theta energy: -281.631 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2956.963581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.963581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.929683 (E_RNA) where: Base-Base interactions energy: -2059.841 where: short stacking energy: -823.320 Base-Backbone interact. energy: -2.705 local terms energy: -898.384184 where: bonds (distance) C4'-P energy: -162.382 bonds (distance) P-C4' energy: -171.336 flat angles C4'-P-C4' energy: -188.667 flat angles P-C4'-P energy: -114.941 tors. eta vs tors. theta energy: -261.058 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2711.217808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.217808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.342934 (E_RNA) where: Base-Base interactions energy: -1827.110 where: short stacking energy: -761.804 Base-Backbone interact. energy: 3.207 local terms energy: -896.440666 where: bonds (distance) C4'-P energy: -185.660 bonds (distance) P-C4' energy: -166.482 flat angles C4'-P-C4' energy: -180.809 flat angles P-C4'-P energy: -114.655 tors. eta vs tors. theta energy: -248.835 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2634.010303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.010303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.309901 (E_RNA) where: Base-Base interactions energy: -1814.747 where: short stacking energy: -734.932 Base-Backbone interact. energy: 2.978 local terms energy: -831.541413 where: bonds (distance) C4'-P energy: -139.583 bonds (distance) P-C4' energy: -147.882 flat angles C4'-P-C4' energy: -174.783 flat angles P-C4'-P energy: -138.914 tors. eta vs tors. theta energy: -230.379 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2517.153803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.153803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.520997 (E_RNA) where: Base-Base interactions energy: -1726.890 where: short stacking energy: -693.120 Base-Backbone interact. energy: -2.213 local terms energy: -792.418724 where: bonds (distance) C4'-P energy: -124.620 bonds (distance) P-C4' energy: -159.895 flat angles C4'-P-C4' energy: -177.920 flat angles P-C4'-P energy: -112.443 tors. eta vs tors. theta energy: -217.540 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2278.037034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.037034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.419869 (E_RNA) where: Base-Base interactions energy: -1558.050 where: short stacking energy: -643.514 Base-Backbone interact. energy: -3.186 local terms energy: -730.183681 where: bonds (distance) C4'-P energy: -134.520 bonds (distance) P-C4' energy: -134.602 flat angles C4'-P-C4' energy: -168.587 flat angles P-C4'-P energy: -94.924 tors. eta vs tors. theta energy: -197.550 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2165.787825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.787825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.163457 (E_RNA) where: Base-Base interactions energy: -1461.165 where: short stacking energy: -575.255 Base-Backbone interact. energy: -1.512 local terms energy: -730.486643 where: bonds (distance) C4'-P energy: -161.238 bonds (distance) P-C4' energy: -160.295 flat angles C4'-P-C4' energy: -156.170 flat angles P-C4'-P energy: -78.691 tors. eta vs tors. theta energy: -174.093 Dist. restrs. and SS energy: 27.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1960.490209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.490209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.841116 (E_RNA) where: Base-Base interactions energy: -1328.324 where: short stacking energy: -535.810 Base-Backbone interact. energy: -0.002 local terms energy: -658.515648 where: bonds (distance) C4'-P energy: -126.064 bonds (distance) P-C4' energy: -137.954 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -110.497 tors. eta vs tors. theta energy: -138.599 Dist. restrs. and SS energy: 26.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3296.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.902830 (E_RNA) where: Base-Base interactions energy: -2292.334 where: short stacking energy: -961.156 Base-Backbone interact. energy: -6.003 local terms energy: -1001.565882 where: bonds (distance) C4'-P energy: -175.709 bonds (distance) P-C4' energy: -174.746 flat angles C4'-P-C4' energy: -204.054 flat angles P-C4'-P energy: -151.417 tors. eta vs tors. theta energy: -295.639 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -3126.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.993794 (E_RNA) where: Base-Base interactions energy: -2179.120 where: short stacking energy: -890.595 Base-Backbone interact. energy: 1.755 local terms energy: -954.628117 where: bonds (distance) C4'-P energy: -169.314 bonds (distance) P-C4' energy: -181.129 flat angles C4'-P-C4' energy: -197.980 flat angles P-C4'-P energy: -132.219 tors. eta vs tors. theta energy: -273.986 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: 397 Temperature: 1.000000 Total energy: -3027.454789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.454789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.231193 (E_RNA) where: Base-Base interactions energy: -2072.712 where: short stacking energy: -888.680 Base-Backbone interact. energy: -0.895 local terms energy: -957.624212 where: bonds (distance) C4'-P energy: -162.922 bonds (distance) P-C4' energy: -179.334 flat angles C4'-P-C4' energy: -214.212 flat angles P-C4'-P energy: -132.189 tors. eta vs tors. theta energy: -268.969 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2920.116826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.149725 (E_RNA) where: Base-Base interactions energy: -2025.040 where: short stacking energy: -812.930 Base-Backbone interact. energy: -2.882 local terms energy: -897.227307 where: bonds (distance) C4'-P energy: -151.794 bonds (distance) P-C4' energy: -168.786 flat angles C4'-P-C4' energy: -185.584 flat angles P-C4'-P energy: -127.068 tors. eta vs tors. theta energy: -263.995 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2729.180138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.180138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.447718 (E_RNA) where: Base-Base interactions energy: -1872.964 where: short stacking energy: -783.161 Base-Backbone interact. energy: -0.271 local terms energy: -861.213102 where: bonds (distance) C4'-P energy: -158.225 bonds (distance) P-C4' energy: -147.810 flat angles C4'-P-C4' energy: -195.769 flat angles P-C4'-P energy: -126.479 tors. eta vs tors. theta energy: -232.930 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2730.789975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.789975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.408580 (E_RNA) where: Base-Base interactions energy: -1893.850 where: short stacking energy: -788.410 Base-Backbone interact. energy: 2.430 local terms energy: -842.988404 where: bonds (distance) C4'-P energy: -144.626 bonds (distance) P-C4' energy: -147.941 flat angles C4'-P-C4' energy: -171.430 flat angles P-C4'-P energy: -123.507 tors. eta vs tors. theta energy: -255.484 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2483.986216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.986216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.826602 (E_RNA) where: Base-Base interactions energy: -1677.288 where: short stacking energy: -712.041 Base-Backbone interact. energy: -3.114 local terms energy: -810.424389 where: bonds (distance) C4'-P energy: -165.052 bonds (distance) P-C4' energy: -159.699 flat angles C4'-P-C4' energy: -169.134 flat angles P-C4'-P energy: -101.259 tors. eta vs tors. theta energy: -215.281 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2274.952916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.952916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.486988 (E_RNA) where: Base-Base interactions energy: -1536.979 where: short stacking energy: -643.057 Base-Backbone interact. energy: -1.022 local terms energy: -753.486405 where: bonds (distance) C4'-P energy: -135.007 bonds (distance) P-C4' energy: -139.561 flat angles C4'-P-C4' energy: -175.441 flat angles P-C4'-P energy: -109.255 tors. eta vs tors. theta energy: -194.223 Dist. restrs. and SS energy: 16.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2053.737188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.737188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.786397 (E_RNA) where: Base-Base interactions energy: -1374.029 where: short stacking energy: -552.249 Base-Backbone interact. energy: -2.455 local terms energy: -711.302423 where: bonds (distance) C4'-P energy: -149.059 bonds (distance) P-C4' energy: -153.563 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -107.182 tors. eta vs tors. theta energy: -145.617 Dist. restrs. and SS energy: 34.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1976.040529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.074293 (E_RNA) where: Base-Base interactions energy: -1347.270 where: short stacking energy: -508.772 Base-Backbone interact. energy: -1.051 local terms energy: -643.753477 where: bonds (distance) C4'-P energy: -122.003 bonds (distance) P-C4' energy: -169.156 flat angles C4'-P-C4' energy: -133.760 flat angles P-C4'-P energy: -78.684 tors. eta vs tors. theta energy: -140.151 Dist. restrs. and SS energy: 16.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -3279.150235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.150235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3281.325113 (E_RNA) where: Base-Base interactions energy: -2254.360 where: short stacking energy: -940.481 Base-Backbone interact. energy: 0.626 local terms energy: -1027.590775 where: bonds (distance) C4'-P energy: -183.310 bonds (distance) P-C4' energy: -179.128 flat angles C4'-P-C4' energy: -223.947 flat angles P-C4'-P energy: -134.498 tors. eta vs tors. theta energy: -306.708 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -3103.617467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.617467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.919581 (E_RNA) where: Base-Base interactions energy: -2151.271 where: short stacking energy: -897.578 Base-Backbone interact. energy: 6.635 local terms energy: -962.282990 where: bonds (distance) C4'-P energy: -164.848 bonds (distance) P-C4' energy: -189.312 flat angles C4'-P-C4' energy: -209.170 flat angles P-C4'-P energy: -129.204 tors. eta vs tors. theta energy: -269.749 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -3042.442313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.442313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.499703 (E_RNA) where: Base-Base interactions energy: -2071.854 where: short stacking energy: -880.636 Base-Backbone interact. energy: -0.133 local terms energy: -972.513113 where: bonds (distance) C4'-P energy: -186.519 bonds (distance) P-C4' energy: -178.538 flat angles C4'-P-C4' energy: -204.164 flat angles P-C4'-P energy: -123.667 tors. eta vs tors. theta energy: -279.626 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2915.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.529409 (E_RNA) where: Base-Base interactions energy: -2018.934 where: short stacking energy: -788.468 Base-Backbone interact. energy: -0.327 local terms energy: -899.268023 where: bonds (distance) C4'-P energy: -169.991 bonds (distance) P-C4' energy: -178.392 flat angles C4'-P-C4' energy: -185.806 flat angles P-C4'-P energy: -126.967 tors. eta vs tors. theta energy: -238.111 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2717.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.108718 (E_RNA) where: Base-Base interactions energy: -1851.244 where: short stacking energy: -778.868 Base-Backbone interact. energy: -4.072 local terms energy: -868.793007 where: bonds (distance) C4'-P energy: -155.263 bonds (distance) P-C4' energy: -159.046 flat angles C4'-P-C4' energy: -183.936 flat angles P-C4'-P energy: -135.594 tors. eta vs tors. theta energy: -234.954 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2671.028093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.028093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.712690 (E_RNA) where: Base-Base interactions energy: -1832.124 where: short stacking energy: -767.881 Base-Backbone interact. energy: -0.370 local terms energy: -843.218547 where: bonds (distance) C4'-P energy: -149.003 bonds (distance) P-C4' energy: -160.888 flat angles C4'-P-C4' energy: -181.231 flat angles P-C4'-P energy: -120.590 tors. eta vs tors. theta energy: -231.506 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2423.165653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.165653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.282378 (E_RNA) where: Base-Base interactions energy: -1644.083 where: short stacking energy: -682.973 Base-Backbone interact. energy: -4.294 local terms energy: -778.906046 where: bonds (distance) C4'-P energy: -150.322 bonds (distance) P-C4' energy: -122.865 flat angles C4'-P-C4' energy: -201.330 flat angles P-C4'-P energy: -95.633 tors. eta vs tors. theta energy: -208.756 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2245.078223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.078223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.550854 (E_RNA) where: Base-Base interactions energy: -1520.064 where: short stacking energy: -613.164 Base-Backbone interact. energy: 7.911 local terms energy: -755.397642 where: bonds (distance) C4'-P energy: -159.450 bonds (distance) P-C4' energy: -137.677 flat angles C4'-P-C4' energy: -164.611 flat angles P-C4'-P energy: -103.552 tors. eta vs tors. theta energy: -190.108 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2039.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.563778 (E_RNA) where: Base-Base interactions energy: -1393.546 where: short stacking energy: -588.073 Base-Backbone interact. energy: -2.601 local terms energy: -669.417325 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -130.502 flat angles C4'-P-C4' energy: -160.529 flat angles P-C4'-P energy: -87.956 tors. eta vs tors. theta energy: -180.041 Dist. restrs. and SS energy: 25.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -2041.439809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.439809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.551921 (E_RNA) where: Base-Base interactions energy: -1412.197 where: short stacking energy: -546.912 Base-Backbone interact. energy: 2.953 local terms energy: -659.307457 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -136.650 flat angles C4'-P-C4' energy: -168.829 flat angles P-C4'-P energy: -104.083 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: 27.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3319.346466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.346466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3322.475417 (E_RNA) where: Base-Base interactions energy: -2294.434 where: short stacking energy: -929.305 Base-Backbone interact. energy: 4.489 local terms energy: -1032.530421 where: bonds (distance) C4'-P energy: -168.353 bonds (distance) P-C4' energy: -191.958 flat angles C4'-P-C4' energy: -215.080 flat angles P-C4'-P energy: -150.051 tors. eta vs tors. theta energy: -307.088 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -3109.325296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.325296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.835879 (E_RNA) where: Base-Base interactions energy: -2144.502 where: short stacking energy: -920.065 Base-Backbone interact. energy: -4.079 local terms energy: -966.255277 where: bonds (distance) C4'-P energy: -166.405 bonds (distance) P-C4' energy: -172.155 flat angles C4'-P-C4' energy: -205.804 flat angles P-C4'-P energy: -130.775 tors. eta vs tors. theta energy: -291.117 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -3023.489150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.489150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.156133 (E_RNA) where: Base-Base interactions energy: -2043.611 where: short stacking energy: -851.319 Base-Backbone interact. energy: -0.210 local terms energy: -983.335483 where: bonds (distance) C4'-P energy: -167.098 bonds (distance) P-C4' energy: -191.045 flat angles C4'-P-C4' energy: -206.014 flat angles P-C4'-P energy: -140.007 tors. eta vs tors. theta energy: -279.172 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2915.268824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.268824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.677879 (E_RNA) where: Base-Base interactions energy: -2038.906 where: short stacking energy: -828.946 Base-Backbone interact. energy: -3.963 local terms energy: -876.809627 where: bonds (distance) C4'-P energy: -149.422 bonds (distance) P-C4' energy: -174.634 flat angles C4'-P-C4' energy: -178.807 flat angles P-C4'-P energy: -106.370 tors. eta vs tors. theta energy: -267.577 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2760.843218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.843218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.903554 (E_RNA) where: Base-Base interactions energy: -1915.003 where: short stacking energy: -792.891 Base-Backbone interact. energy: 1.582 local terms energy: -856.482460 where: bonds (distance) C4'-P energy: -139.289 bonds (distance) P-C4' energy: -147.059 flat angles C4'-P-C4' energy: -184.905 flat angles P-C4'-P energy: -131.093 tors. eta vs tors. theta energy: -254.136 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2650.602915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.101687 (E_RNA) where: Base-Base interactions energy: -1846.709 where: short stacking energy: -768.756 Base-Backbone interact. energy: -1.451 local terms energy: -808.942608 where: bonds (distance) C4'-P energy: -160.566 bonds (distance) P-C4' energy: -150.422 flat angles C4'-P-C4' energy: -161.450 flat angles P-C4'-P energy: -101.757 tors. eta vs tors. theta energy: -234.748 Dist. restrs. and SS energy: 6.499 (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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2432.007640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.475747 (E_RNA) where: Base-Base interactions energy: -1641.875 where: short stacking energy: -658.319 Base-Backbone interact. energy: -1.256 local terms energy: -791.345258 where: bonds (distance) C4'-P energy: -141.485 bonds (distance) P-C4' energy: -162.904 flat angles C4'-P-C4' energy: -192.271 flat angles P-C4'-P energy: -98.495 tors. eta vs tors. theta energy: -196.190 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2222.130990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.130990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.146925 (E_RNA) where: Base-Base interactions energy: -1511.824 where: short stacking energy: -606.175 Base-Backbone interact. energy: -0.867 local terms energy: -724.455780 where: bonds (distance) C4'-P energy: -152.485 bonds (distance) P-C4' energy: -145.479 flat angles C4'-P-C4' energy: -169.832 flat angles P-C4'-P energy: -86.527 tors. eta vs tors. theta energy: -170.132 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2055.509886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.509886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.556524 (E_RNA) where: Base-Base interactions energy: -1390.935 where: short stacking energy: -567.172 Base-Backbone interact. energy: 5.239 local terms energy: -690.861158 where: bonds (distance) C4'-P energy: -134.856 bonds (distance) P-C4' energy: -154.096 flat angles C4'-P-C4' energy: -152.439 flat angles P-C4'-P energy: -87.890 tors. eta vs tors. theta energy: -161.580 Dist. restrs. and SS energy: 21.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -2074.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.448302 (E_RNA) where: Base-Base interactions energy: -1427.671 where: short stacking energy: -560.932 Base-Backbone interact. energy: 7.804 local terms energy: -676.581595 where: bonds (distance) C4'-P energy: -134.425 bonds (distance) P-C4' energy: -161.417 flat angles C4'-P-C4' energy: -147.430 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -148.013 Dist. restrs. and SS energy: 22.352 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3288.499690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.499690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3290.907844 (E_RNA) where: Base-Base interactions energy: -2275.524 where: short stacking energy: -943.205 Base-Backbone interact. energy: -3.773 local terms energy: -1011.610193 where: bonds (distance) C4'-P energy: -178.544 bonds (distance) P-C4' energy: -187.285 flat angles C4'-P-C4' energy: -208.003 flat angles P-C4'-P energy: -137.090 tors. eta vs tors. theta energy: -300.687 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -3138.244844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.244844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.807395 (E_RNA) where: Base-Base interactions energy: -2207.532 where: short stacking energy: -906.920 Base-Backbone interact. energy: -1.961 local terms energy: -934.314990 where: bonds (distance) C4'-P energy: -151.884 bonds (distance) P-C4' energy: -184.011 flat angles C4'-P-C4' energy: -205.125 flat angles P-C4'-P energy: -120.477 tors. eta vs tors. theta energy: -272.817 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: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -3020.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.305666 (E_RNA) where: Base-Base interactions energy: -2090.686 where: short stacking energy: -857.500 Base-Backbone interact. energy: -3.850 local terms energy: -929.770560 where: bonds (distance) C4'-P energy: -179.765 bonds (distance) P-C4' energy: -170.460 flat angles C4'-P-C4' energy: -198.383 flat angles P-C4'-P energy: -123.380 tors. eta vs tors. theta energy: -257.783 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2891.744040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.744040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.741540 (E_RNA) where: Base-Base interactions energy: -2019.364 where: short stacking energy: -811.962 Base-Backbone interact. energy: 0.730 local terms energy: -877.107377 where: bonds (distance) C4'-P energy: -148.974 bonds (distance) P-C4' energy: -159.044 flat angles C4'-P-C4' energy: -177.760 flat angles P-C4'-P energy: -124.446 tors. eta vs tors. theta energy: -266.883 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2786.567887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.269241 (E_RNA) where: Base-Base interactions energy: -1889.752 where: short stacking energy: -781.642 Base-Backbone interact. energy: -2.701 local terms energy: -896.816824 where: bonds (distance) C4'-P energy: -165.187 bonds (distance) P-C4' energy: -169.814 flat angles C4'-P-C4' energy: -192.678 flat angles P-C4'-P energy: -120.847 tors. eta vs tors. theta energy: -248.292 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2661.896778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.896778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.557631 (E_RNA) where: Base-Base interactions energy: -1805.447 where: short stacking energy: -748.337 Base-Backbone interact. energy: -2.001 local terms energy: -859.109821 where: bonds (distance) C4'-P energy: -153.952 bonds (distance) P-C4' energy: -154.466 flat angles C4'-P-C4' energy: -187.078 flat angles P-C4'-P energy: -125.772 tors. eta vs tors. theta energy: -237.843 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2511.021768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.021768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.132762 (E_RNA) where: Base-Base interactions energy: -1716.181 where: short stacking energy: -690.649 Base-Backbone interact. energy: 0.439 local terms energy: -799.390616 where: bonds (distance) C4'-P energy: -159.096 bonds (distance) P-C4' energy: -154.691 flat angles C4'-P-C4' energy: -171.567 flat angles P-C4'-P energy: -108.938 tors. eta vs tors. theta energy: -205.098 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2193.047317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.047317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.169412 (E_RNA) where: Base-Base interactions energy: -1513.381 where: short stacking energy: -612.726 Base-Backbone interact. energy: 6.807 local terms energy: -706.595490 where: bonds (distance) C4'-P energy: -129.755 bonds (distance) P-C4' energy: -142.231 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -98.217 tors. eta vs tors. theta energy: -178.050 Dist. restrs. and SS energy: 20.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2020.614830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.614830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.219788 (E_RNA) where: Base-Base interactions energy: -1356.749 where: short stacking energy: -555.459 Base-Backbone interact. energy: -0.177 local terms energy: -689.294327 where: bonds (distance) C4'-P energy: -142.129 bonds (distance) P-C4' energy: -152.830 flat angles C4'-P-C4' energy: -149.795 flat angles P-C4'-P energy: -87.390 tors. eta vs tors. theta energy: -157.149 Dist. restrs. and SS energy: 25.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1935.869606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.869606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.254740 (E_RNA) where: Base-Base interactions energy: -1296.280 where: short stacking energy: -518.806 Base-Backbone interact. energy: -2.900 local terms energy: -665.074278 where: bonds (distance) C4'-P energy: -117.970 bonds (distance) P-C4' energy: -154.627 flat angles C4'-P-C4' energy: -144.082 flat angles P-C4'-P energy: -105.517 tors. eta vs tors. theta energy: -142.878 Dist. restrs. and SS energy: 28.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -3256.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.704025 (E_RNA) where: Base-Base interactions energy: -2268.022 where: short stacking energy: -947.342 Base-Backbone interact. energy: -1.632 local terms energy: -989.050167 where: bonds (distance) C4'-P energy: -159.570 bonds (distance) P-C4' energy: -180.597 flat angles C4'-P-C4' energy: -198.714 flat angles P-C4'-P energy: -157.689 tors. eta vs tors. theta energy: -292.480 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -3112.956700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.956700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.015309 (E_RNA) where: Base-Base interactions energy: -2131.609 where: short stacking energy: -885.611 Base-Backbone interact. energy: -3.138 local terms energy: -981.268255 where: bonds (distance) C4'-P energy: -178.380 bonds (distance) P-C4' energy: -178.159 flat angles C4'-P-C4' energy: -211.518 flat angles P-C4'-P energy: -138.649 tors. eta vs tors. theta energy: -274.563 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2994.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.268083 (E_RNA) where: Base-Base interactions energy: -2052.448 where: short stacking energy: -857.688 Base-Backbone interact. energy: 2.321 local terms energy: -947.140888 where: bonds (distance) C4'-P energy: -171.993 bonds (distance) P-C4' energy: -177.045 flat angles C4'-P-C4' energy: -190.758 flat angles P-C4'-P energy: -128.138 tors. eta vs tors. theta energy: -279.206 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2900.559794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.559794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.863828 (E_RNA) where: Base-Base interactions energy: -1984.126 where: short stacking energy: -822.478 Base-Backbone interact. energy: 0.098 local terms energy: -921.835627 where: bonds (distance) C4'-P energy: -167.728 bonds (distance) P-C4' energy: -156.955 flat angles C4'-P-C4' energy: -198.589 flat angles P-C4'-P energy: -127.149 tors. eta vs tors. theta energy: -271.414 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2781.303518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.303518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.052195 (E_RNA) where: Base-Base interactions energy: -1880.042 where: short stacking energy: -786.911 Base-Backbone interact. energy: -2.619 local terms energy: -902.391360 where: bonds (distance) C4'-P energy: -177.962 bonds (distance) P-C4' energy: -166.993 flat angles C4'-P-C4' energy: -183.986 flat angles P-C4'-P energy: -116.249 tors. eta vs tors. theta energy: -257.202 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2650.425104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.425104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.647547 (E_RNA) where: Base-Base interactions energy: -1841.752 where: short stacking energy: -771.396 Base-Backbone interact. energy: 3.540 local terms energy: -816.435357 where: bonds (distance) C4'-P energy: -139.005 bonds (distance) P-C4' energy: -160.449 flat angles C4'-P-C4' energy: -159.883 flat angles P-C4'-P energy: -112.775 tors. eta vs tors. theta energy: -244.324 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2505.782166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.782166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.626182 (E_RNA) where: Base-Base interactions energy: -1741.563 where: short stacking energy: -721.260 Base-Backbone interact. energy: -0.601 local terms energy: -769.462495 where: bonds (distance) C4'-P energy: -149.577 bonds (distance) P-C4' energy: -130.759 flat angles C4'-P-C4' energy: -174.725 flat angles P-C4'-P energy: -101.217 tors. eta vs tors. theta energy: -213.184 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2207.220228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.220228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.483359 (E_RNA) where: Base-Base interactions energy: -1503.855 where: short stacking energy: -608.715 Base-Backbone interact. energy: 3.568 local terms energy: -723.195752 where: bonds (distance) C4'-P energy: -155.212 bonds (distance) P-C4' energy: -152.435 flat angles C4'-P-C4' energy: -147.969 flat angles P-C4'-P energy: -110.377 tors. eta vs tors. theta energy: -157.203 Dist. restrs. and SS energy: 16.263 (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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2143.426599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.426599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.295524 (E_RNA) where: Base-Base interactions energy: -1435.401 where: short stacking energy: -586.206 Base-Backbone interact. energy: 2.163 local terms energy: -737.058306 where: bonds (distance) C4'-P energy: -142.089 bonds (distance) P-C4' energy: -157.636 flat angles C4'-P-C4' energy: -170.750 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -174.763 Dist. restrs. and SS energy: 26.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1968.187717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.187717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.356748 (E_RNA) where: Base-Base interactions energy: -1327.732 where: short stacking energy: -530.646 Base-Backbone interact. energy: -2.108 local terms energy: -666.516900 where: bonds (distance) C4'-P energy: -130.309 bonds (distance) P-C4' energy: -144.159 flat angles C4'-P-C4' energy: -158.780 flat angles P-C4'-P energy: -94.258 tors. eta vs tors. theta energy: -139.011 Dist. restrs. and SS energy: 28.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -3268.575548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.575548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.812336 (E_RNA) where: Base-Base interactions energy: -2273.331 where: short stacking energy: -950.398 Base-Backbone interact. energy: -0.512 local terms energy: -996.968706 where: bonds (distance) C4'-P energy: -175.697 bonds (distance) P-C4' energy: -188.779 flat angles C4'-P-C4' energy: -209.081 flat angles P-C4'-P energy: -123.319 tors. eta vs tors. theta energy: -300.093 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -3096.582766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.582766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.512876 (E_RNA) where: Base-Base interactions energy: -2146.361 where: short stacking energy: -898.095 Base-Backbone interact. energy: -1.816 local terms energy: -952.335820 where: bonds (distance) C4'-P energy: -167.229 bonds (distance) P-C4' energy: -176.951 flat angles C4'-P-C4' energy: -199.705 flat angles P-C4'-P energy: -132.198 tors. eta vs tors. theta energy: -276.252 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -3018.549896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.549896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.907550 (E_RNA) where: Base-Base interactions energy: -2067.477 where: short stacking energy: -881.137 Base-Backbone interact. energy: 0.050 local terms energy: -953.481176 where: bonds (distance) C4'-P energy: -173.343 bonds (distance) P-C4' energy: -174.477 flat angles C4'-P-C4' energy: -207.109 flat angles P-C4'-P energy: -129.508 tors. eta vs tors. theta energy: -269.043 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2935.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.209827 (E_RNA) where: Base-Base interactions energy: -2005.484 where: short stacking energy: -823.765 Base-Backbone interact. energy: -0.193 local terms energy: -936.533004 where: bonds (distance) C4'-P energy: -182.634 bonds (distance) P-C4' energy: -179.337 flat angles C4'-P-C4' energy: -184.424 flat angles P-C4'-P energy: -125.222 tors. eta vs tors. theta energy: -264.916 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2744.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.866148 (E_RNA) where: Base-Base interactions energy: -1886.583 where: short stacking energy: -773.072 Base-Backbone interact. energy: 1.311 local terms energy: -861.594336 where: bonds (distance) C4'-P energy: -177.304 bonds (distance) P-C4' energy: -150.790 flat angles C4'-P-C4' energy: -170.854 flat angles P-C4'-P energy: -127.578 tors. eta vs tors. theta energy: -235.068 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2649.475371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.084024 (E_RNA) where: Base-Base interactions energy: -1783.720 where: short stacking energy: -719.040 Base-Backbone interact. energy: -1.695 local terms energy: -870.668778 where: bonds (distance) C4'-P energy: -158.793 bonds (distance) P-C4' energy: -156.977 flat angles C4'-P-C4' energy: -187.572 flat angles P-C4'-P energy: -131.789 tors. eta vs tors. theta energy: -235.537 Dist. restrs. and SS energy: 6.609 (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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2558.419332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.419332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.665575 (E_RNA) where: Base-Base interactions energy: -1756.171 where: short stacking energy: -754.335 Base-Backbone interact. energy: -0.371 local terms energy: -806.123834 where: bonds (distance) C4'-P energy: -161.784 bonds (distance) P-C4' energy: -151.641 flat angles C4'-P-C4' energy: -154.429 flat angles P-C4'-P energy: -109.662 tors. eta vs tors. theta energy: -228.609 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2182.913699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.913699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.566617 (E_RNA) where: Base-Base interactions energy: -1456.568 where: short stacking energy: -580.954 Base-Backbone interact. energy: -2.525 local terms energy: -742.474483 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -172.584 flat angles C4'-P-C4' energy: -165.769 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -180.262 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2047.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.170880 (E_RNA) where: Base-Base interactions energy: -1401.491 where: short stacking energy: -564.552 Base-Backbone interact. energy: -3.020 local terms energy: -665.659497 where: bonds (distance) C4'-P energy: -116.390 bonds (distance) P-C4' energy: -146.954 flat angles C4'-P-C4' energy: -146.127 flat angles P-C4'-P energy: -91.398 tors. eta vs tors. theta energy: -164.789 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1976.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.097015 (E_RNA) where: Base-Base interactions energy: -1379.535 where: short stacking energy: -537.618 Base-Backbone interact. energy: 10.791 local terms energy: -624.352663 where: bonds (distance) C4'-P energy: -110.632 bonds (distance) P-C4' energy: -147.100 flat angles C4'-P-C4' energy: -135.736 flat angles P-C4'-P energy: -85.364 tors. eta vs tors. theta energy: -145.520 Dist. restrs. and SS energy: 17.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3259.757914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.757914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.263610 (E_RNA) where: Base-Base interactions energy: -2246.823 where: short stacking energy: -926.322 Base-Backbone interact. energy: -0.557 local terms energy: -1016.883258 where: bonds (distance) C4'-P energy: -194.165 bonds (distance) P-C4' energy: -178.263 flat angles C4'-P-C4' energy: -203.033 flat angles P-C4'-P energy: -135.997 tors. eta vs tors. theta energy: -305.425 Dist. restrs. and SS energy: 4.506 (S_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: 403 Temperature: 0.950000 Total energy: -3138.295632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.295632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.036691 (E_RNA) where: Base-Base interactions energy: -2154.478 where: short stacking energy: -880.891 Base-Backbone interact. energy: -5.699 local terms energy: -984.859702 where: bonds (distance) C4'-P energy: -187.758 bonds (distance) P-C4' energy: -168.308 flat angles C4'-P-C4' energy: -207.197 flat angles P-C4'-P energy: -145.325 tors. eta vs tors. theta energy: -276.271 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2998.069444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.069444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.926096 (E_RNA) where: Base-Base interactions energy: -2079.922 where: short stacking energy: -852.110 Base-Backbone interact. energy: 1.339 local terms energy: -923.343316 where: bonds (distance) C4'-P energy: -164.361 bonds (distance) P-C4' energy: -181.916 flat angles C4'-P-C4' energy: -183.589 flat angles P-C4'-P energy: -126.793 tors. eta vs tors. theta energy: -266.685 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2948.994077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.994077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.041767 (E_RNA) where: Base-Base interactions energy: -2013.170 where: short stacking energy: -834.830 Base-Backbone interact. energy: -5.060 local terms energy: -936.811706 where: bonds (distance) C4'-P energy: -172.200 bonds (distance) P-C4' energy: -168.562 flat angles C4'-P-C4' energy: -204.871 flat angles P-C4'-P energy: -125.761 tors. eta vs tors. theta energy: -265.418 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2769.189969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.189969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.516038 (E_RNA) where: Base-Base interactions energy: -1901.338 where: short stacking energy: -834.834 Base-Backbone interact. energy: -0.902 local terms energy: -872.275957 where: bonds (distance) C4'-P energy: -146.555 bonds (distance) P-C4' energy: -149.658 flat angles C4'-P-C4' energy: -186.513 flat angles P-C4'-P energy: -127.800 tors. eta vs tors. theta energy: -261.750 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2594.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.502491 (E_RNA) where: Base-Base interactions energy: -1787.167 where: short stacking energy: -732.574 Base-Backbone interact. energy: 2.589 local terms energy: -811.924485 where: bonds (distance) C4'-P energy: -146.798 bonds (distance) P-C4' energy: -165.712 flat angles C4'-P-C4' energy: -165.702 flat angles P-C4'-P energy: -108.566 tors. eta vs tors. theta energy: -225.146 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2470.811265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.811265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.723582 (E_RNA) where: Base-Base interactions energy: -1706.752 where: short stacking energy: -688.758 Base-Backbone interact. energy: -2.005 local terms energy: -769.967157 where: bonds (distance) C4'-P energy: -125.605 bonds (distance) P-C4' energy: -161.209 flat angles C4'-P-C4' energy: -176.248 flat angles P-C4'-P energy: -104.165 tors. eta vs tors. theta energy: -202.742 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2243.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.347671 (E_RNA) where: Base-Base interactions energy: -1538.685 where: short stacking energy: -615.448 Base-Backbone interact. energy: 1.565 local terms energy: -726.227549 where: bonds (distance) C4'-P energy: -136.407 bonds (distance) P-C4' energy: -153.923 flat angles C4'-P-C4' energy: -170.880 flat angles P-C4'-P energy: -89.320 tors. eta vs tors. theta energy: -175.697 Dist. restrs. and SS energy: 20.082 (S_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: 403 Temperature: 1.300000 Total energy: -2123.655548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.655548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.281233 (E_RNA) where: Base-Base interactions energy: -1446.232 where: short stacking energy: -566.077 Base-Backbone interact. energy: -0.111 local terms energy: -699.937807 where: bonds (distance) C4'-P energy: -118.979 bonds (distance) P-C4' energy: -157.647 flat angles C4'-P-C4' energy: -168.256 flat angles P-C4'-P energy: -88.140 tors. eta vs tors. theta energy: -166.916 Dist. restrs. and SS energy: 22.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1961.625357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.625357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.808616 (E_RNA) where: Base-Base interactions energy: -1310.236 where: short stacking energy: -511.960 Base-Backbone interact. energy: 3.092 local terms energy: -688.664327 where: bonds (distance) C4'-P energy: -117.882 bonds (distance) P-C4' energy: -188.270 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -92.582 tors. eta vs tors. theta energy: -145.418 Dist. restrs. and SS energy: 34.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3251.476304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.476304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.390071 (E_RNA) where: Base-Base interactions energy: -2257.363 where: short stacking energy: -915.295 Base-Backbone interact. energy: -4.819 local terms energy: -993.207722 where: bonds (distance) C4'-P energy: -166.567 bonds (distance) P-C4' energy: -181.099 flat angles C4'-P-C4' energy: -209.872 flat angles P-C4'-P energy: -141.557 tors. eta vs tors. theta energy: -294.112 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -3117.680831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.680831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.520161 (E_RNA) where: Base-Base interactions energy: -2174.692 where: short stacking energy: -853.171 Base-Backbone interact. energy: -0.014 local terms energy: -948.813826 where: bonds (distance) C4'-P energy: -174.728 bonds (distance) P-C4' energy: -170.194 flat angles C4'-P-C4' energy: -186.106 flat angles P-C4'-P energy: -147.872 tors. eta vs tors. theta energy: -269.914 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -3021.601985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.601985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.345749 (E_RNA) where: Base-Base interactions energy: -2083.458 where: short stacking energy: -869.140 Base-Backbone interact. energy: -2.535 local terms energy: -939.353158 where: bonds (distance) C4'-P energy: -168.909 bonds (distance) P-C4' energy: -164.046 flat angles C4'-P-C4' energy: -210.999 flat angles P-C4'-P energy: -121.900 tors. eta vs tors. theta energy: -273.500 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2954.231104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.231104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.135612 (E_RNA) where: Base-Base interactions energy: -2047.367 where: short stacking energy: -852.777 Base-Backbone interact. energy: -2.990 local terms energy: -910.778913 where: bonds (distance) C4'-P energy: -172.112 bonds (distance) P-C4' energy: -158.686 flat angles C4'-P-C4' energy: -189.939 flat angles P-C4'-P energy: -117.485 tors. eta vs tors. theta energy: -272.557 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2737.493674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.493674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.364916 (E_RNA) where: Base-Base interactions energy: -1859.745 where: short stacking energy: -805.847 Base-Backbone interact. energy: -0.395 local terms energy: -881.224962 where: bonds (distance) C4'-P energy: -152.678 bonds (distance) P-C4' energy: -147.137 flat angles C4'-P-C4' energy: -196.366 flat angles P-C4'-P energy: -127.587 tors. eta vs tors. theta energy: -257.456 Dist. restrs. and SS energy: 3.871 (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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2628.000135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.000135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.182606 (E_RNA) where: Base-Base interactions energy: -1777.627 where: short stacking energy: -743.843 Base-Backbone interact. energy: -4.218 local terms energy: -850.337667 where: bonds (distance) C4'-P energy: -152.982 bonds (distance) P-C4' energy: -147.405 flat angles C4'-P-C4' energy: -188.046 flat angles P-C4'-P energy: -119.424 tors. eta vs tors. theta energy: -242.481 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2527.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.690310 (E_RNA) where: Base-Base interactions energy: -1709.934 where: short stacking energy: -661.385 Base-Backbone interact. energy: -2.634 local terms energy: -820.122100 where: bonds (distance) C4'-P energy: -156.233 bonds (distance) P-C4' energy: -156.778 flat angles C4'-P-C4' energy: -170.143 flat angles P-C4'-P energy: -121.090 tors. eta vs tors. theta energy: -215.879 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2226.243044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.243044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.412472 (E_RNA) where: Base-Base interactions energy: -1525.956 where: short stacking energy: -599.428 Base-Backbone interact. energy: -2.999 local terms energy: -711.456631 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -154.040 flat angles C4'-P-C4' energy: -151.770 flat angles P-C4'-P energy: -98.457 tors. eta vs tors. theta energy: -175.085 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2076.775245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.775245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.695947 (E_RNA) where: Base-Base interactions energy: -1407.425 where: short stacking energy: -549.221 Base-Backbone interact. energy: 0.002 local terms energy: -691.273123 where: bonds (distance) C4'-P energy: -132.444 bonds (distance) P-C4' energy: -133.177 flat angles C4'-P-C4' energy: -162.846 flat angles P-C4'-P energy: -96.673 tors. eta vs tors. theta energy: -166.133 Dist. restrs. and SS energy: 21.921 (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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -2051.734885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.734885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.553546 (E_RNA) where: Base-Base interactions energy: -1381.444 where: short stacking energy: -554.464 Base-Backbone interact. energy: -0.660 local terms energy: -686.449977 where: bonds (distance) C4'-P energy: -123.890 bonds (distance) P-C4' energy: -162.215 flat angles C4'-P-C4' energy: -159.297 flat angles P-C4'-P energy: -89.159 tors. eta vs tors. theta energy: -151.888 Dist. restrs. and SS energy: 16.819 (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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3273.952168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.952168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.879379 (E_RNA) where: Base-Base interactions energy: -2252.154 where: short stacking energy: -910.289 Base-Backbone interact. energy: -1.548 local terms energy: -1024.177036 where: bonds (distance) C4'-P energy: -174.496 bonds (distance) P-C4' energy: -187.339 flat angles C4'-P-C4' energy: -210.150 flat angles P-C4'-P energy: -145.473 tors. eta vs tors. theta energy: -306.719 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -3135.696444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.696444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.686350 (E_RNA) where: Base-Base interactions energy: -2196.351 where: short stacking energy: -876.766 Base-Backbone interact. energy: -0.725 local terms energy: -943.610325 where: bonds (distance) C4'-P energy: -172.521 bonds (distance) P-C4' energy: -173.706 flat angles C4'-P-C4' energy: -198.932 flat angles P-C4'-P energy: -130.622 tors. eta vs tors. theta energy: -267.830 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -3047.088375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.088375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.976333 (E_RNA) where: Base-Base interactions energy: -2114.541 where: short stacking energy: -854.389 Base-Backbone interact. energy: -2.777 local terms energy: -933.658396 where: bonds (distance) C4'-P energy: -161.798 bonds (distance) P-C4' energy: -169.220 flat angles C4'-P-C4' energy: -198.791 flat angles P-C4'-P energy: -132.741 tors. eta vs tors. theta energy: -271.108 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2929.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.127399 (E_RNA) where: Base-Base interactions energy: -2027.114 where: short stacking energy: -810.827 Base-Backbone interact. energy: 5.025 local terms energy: -911.037816 where: bonds (distance) C4'-P energy: -151.338 bonds (distance) P-C4' energy: -180.742 flat angles C4'-P-C4' energy: -194.170 flat angles P-C4'-P energy: -119.319 tors. eta vs tors. theta energy: -265.468 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: 405 Temperature: 1.100000 Total energy: -2733.161889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.161889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.545261 (E_RNA) where: Base-Base interactions energy: -1843.240 where: short stacking energy: -778.497 Base-Backbone interact. energy: 5.109 local terms energy: -900.414482 where: bonds (distance) C4'-P energy: -160.427 bonds (distance) P-C4' energy: -173.390 flat angles C4'-P-C4' energy: -190.388 flat angles P-C4'-P energy: -125.390 tors. eta vs tors. theta energy: -250.819 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2622.046745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.046745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.704957 (E_RNA) where: Base-Base interactions energy: -1812.787 where: short stacking energy: -726.795 Base-Backbone interact. energy: -5.516 local terms energy: -805.401374 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -145.377 flat angles C4'-P-C4' energy: -186.154 flat angles P-C4'-P energy: -126.914 tors. eta vs tors. theta energy: -226.958 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2517.861601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.861601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.588688 (E_RNA) where: Base-Base interactions energy: -1745.431 where: short stacking energy: -722.278 Base-Backbone interact. energy: -4.346 local terms energy: -772.811022 where: bonds (distance) C4'-P energy: -146.221 bonds (distance) P-C4' energy: -133.313 flat angles C4'-P-C4' energy: -162.020 flat angles P-C4'-P energy: -114.425 tors. eta vs tors. theta energy: -216.832 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2170.127115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.127115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.312236 (E_RNA) where: Base-Base interactions energy: -1483.100 where: short stacking energy: -588.135 Base-Backbone interact. energy: -0.036 local terms energy: -699.177009 where: bonds (distance) C4'-P energy: -148.533 bonds (distance) P-C4' energy: -147.290 flat angles C4'-P-C4' energy: -147.632 flat angles P-C4'-P energy: -79.051 tors. eta vs tors. theta energy: -176.670 Dist. restrs. and SS energy: 12.185 (S_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: -2099.642615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.642615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.127464 (E_RNA) where: Base-Base interactions energy: -1447.481 where: short stacking energy: -576.896 Base-Backbone interact. energy: 4.845 local terms energy: -675.490915 where: bonds (distance) C4'-P energy: -144.335 bonds (distance) P-C4' energy: -139.753 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -82.874 tors. eta vs tors. theta energy: -163.705 Dist. restrs. and SS energy: 18.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -2054.278557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.278557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.651746 (E_RNA) where: Base-Base interactions energy: -1415.207 where: short stacking energy: -580.371 Base-Backbone interact. energy: 6.489 local terms energy: -665.934187 where: bonds (distance) C4'-P energy: -126.627 bonds (distance) P-C4' energy: -139.769 flat angles C4'-P-C4' energy: -142.780 flat angles P-C4'-P energy: -91.457 tors. eta vs tors. theta energy: -165.300 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3315.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.824943 (E_RNA) where: Base-Base interactions energy: -2300.453 where: short stacking energy: -955.453 Base-Backbone interact. energy: -1.989 local terms energy: -1017.382692 where: bonds (distance) C4'-P energy: -169.878 bonds (distance) P-C4' energy: -190.052 flat angles C4'-P-C4' energy: -211.905 flat angles P-C4'-P energy: -148.883 tors. eta vs tors. theta energy: -296.665 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -3113.529256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.529256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.796068 (E_RNA) where: Base-Base interactions energy: -2186.331 where: short stacking energy: -871.044 Base-Backbone interact. energy: -5.752 local terms energy: -924.712631 where: bonds (distance) C4'-P energy: -166.167 bonds (distance) P-C4' energy: -155.198 flat angles C4'-P-C4' energy: -203.606 flat angles P-C4'-P energy: -124.958 tors. eta vs tors. theta energy: -274.784 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2969.960813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.960813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.105288 (E_RNA) where: Base-Base interactions energy: -2072.898 where: short stacking energy: -861.553 Base-Backbone interact. energy: -1.377 local terms energy: -898.830273 where: bonds (distance) C4'-P energy: -156.017 bonds (distance) P-C4' energy: -149.365 flat angles C4'-P-C4' energy: -197.454 flat angles P-C4'-P energy: -132.971 tors. eta vs tors. theta energy: -263.022 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2892.485143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.485143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.249252 (E_RNA) where: Base-Base interactions energy: -1981.813 where: short stacking energy: -798.145 Base-Backbone interact. energy: -3.095 local terms energy: -913.341425 where: bonds (distance) C4'-P energy: -168.763 bonds (distance) P-C4' energy: -162.226 flat angles C4'-P-C4' energy: -183.820 flat angles P-C4'-P energy: -136.892 tors. eta vs tors. theta energy: -261.640 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2745.950634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.950634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.142248 (E_RNA) where: Base-Base interactions energy: -1862.369 where: short stacking energy: -799.359 Base-Backbone interact. energy: 0.399 local terms energy: -891.172460 where: bonds (distance) C4'-P energy: -155.313 bonds (distance) P-C4' energy: -168.112 flat angles C4'-P-C4' energy: -197.846 flat angles P-C4'-P energy: -125.652 tors. eta vs tors. theta energy: -244.249 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2690.601112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.601112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.121920 (E_RNA) where: Base-Base interactions energy: -1839.420 where: short stacking energy: -762.458 Base-Backbone interact. energy: 1.396 local terms energy: -857.098185 where: bonds (distance) C4'-P energy: -143.525 bonds (distance) P-C4' energy: -154.664 flat angles C4'-P-C4' energy: -196.773 flat angles P-C4'-P energy: -121.261 tors. eta vs tors. theta energy: -240.876 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2506.864203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.864203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.177323 (E_RNA) where: Base-Base interactions energy: -1723.435 where: short stacking energy: -699.758 Base-Backbone interact. energy: -2.564 local terms energy: -789.178321 where: bonds (distance) C4'-P energy: -147.594 bonds (distance) P-C4' energy: -141.522 flat angles C4'-P-C4' energy: -172.926 flat angles P-C4'-P energy: -112.320 tors. eta vs tors. theta energy: -214.816 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2191.756257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.756257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.801016 (E_RNA) where: Base-Base interactions energy: -1469.228 where: short stacking energy: -594.233 Base-Backbone interact. energy: 0.550 local terms energy: -739.122661 where: bonds (distance) C4'-P energy: -154.318 bonds (distance) P-C4' energy: -144.042 flat angles C4'-P-C4' energy: -168.466 flat angles P-C4'-P energy: -110.202 tors. eta vs tors. theta energy: -162.095 Dist. restrs. and SS energy: 16.045 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2133.980163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.980163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.766139 (E_RNA) where: Base-Base interactions energy: -1487.024 where: short stacking energy: -610.985 Base-Backbone interact. energy: 0.362 local terms energy: -665.104519 where: bonds (distance) C4'-P energy: -123.544 bonds (distance) P-C4' energy: -135.778 flat angles C4'-P-C4' energy: -150.027 flat angles P-C4'-P energy: -87.058 tors. eta vs tors. theta energy: -168.697 Dist. restrs. and SS energy: 17.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1953.398722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.398722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.435571 (E_RNA) where: Base-Base interactions energy: -1311.730 where: short stacking energy: -510.009 Base-Backbone interact. energy: 10.102 local terms energy: -676.807189 where: bonds (distance) C4'-P energy: -151.824 bonds (distance) P-C4' energy: -153.266 flat angles C4'-P-C4' energy: -152.051 flat angles P-C4'-P energy: -94.911 tors. eta vs tors. theta energy: -124.755 Dist. restrs. and SS energy: 25.037 (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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3296.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.190325 (E_RNA) where: Base-Base interactions energy: -2289.041 where: short stacking energy: -944.170 Base-Backbone interact. energy: -3.646 local terms energy: -1006.503831 where: bonds (distance) C4'-P energy: -173.513 bonds (distance) P-C4' energy: -195.884 flat angles C4'-P-C4' energy: -209.902 flat angles P-C4'-P energy: -126.786 tors. eta vs tors. theta energy: -300.418 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -3133.825846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.166796 (E_RNA) where: Base-Base interactions energy: -2170.948 where: short stacking energy: -891.491 Base-Backbone interact. energy: -2.551 local terms energy: -963.667146 where: bonds (distance) C4'-P energy: -173.361 bonds (distance) P-C4' energy: -183.088 flat angles C4'-P-C4' energy: -210.020 flat angles P-C4'-P energy: -145.805 tors. eta vs tors. theta energy: -251.393 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -3072.979696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.979696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.400973 (E_RNA) where: Base-Base interactions energy: -2143.416 where: short stacking energy: -878.521 Base-Backbone interact. energy: -1.610 local terms energy: -931.375266 where: bonds (distance) C4'-P energy: -160.607 bonds (distance) P-C4' energy: -167.512 flat angles C4'-P-C4' energy: -207.729 flat angles P-C4'-P energy: -113.326 tors. eta vs tors. theta energy: -282.202 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2879.333611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.333611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.262351 (E_RNA) where: Base-Base interactions energy: -1931.396 where: short stacking energy: -802.962 Base-Backbone interact. energy: -4.482 local terms energy: -948.383857 where: bonds (distance) C4'-P energy: -170.938 bonds (distance) P-C4' energy: -175.952 flat angles C4'-P-C4' energy: -206.028 flat angles P-C4'-P energy: -129.251 tors. eta vs tors. theta energy: -266.215 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2712.561628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.561628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.937141 (E_RNA) where: Base-Base interactions energy: -1889.085 where: short stacking energy: -769.474 Base-Backbone interact. energy: -0.270 local terms energy: -828.582189 where: bonds (distance) C4'-P energy: -151.617 bonds (distance) P-C4' energy: -155.895 flat angles C4'-P-C4' energy: -178.212 flat angles P-C4'-P energy: -121.846 tors. eta vs tors. theta energy: -221.013 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2691.300839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.300839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.239806 (E_RNA) where: Base-Base interactions energy: -1818.654 where: short stacking energy: -761.653 Base-Backbone interact. energy: 2.698 local terms energy: -880.284263 where: bonds (distance) C4'-P energy: -150.766 bonds (distance) P-C4' energy: -178.963 flat angles C4'-P-C4' energy: -195.763 flat angles P-C4'-P energy: -116.396 tors. eta vs tors. theta energy: -238.395 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2552.268870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.268870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.393900 (E_RNA) where: Base-Base interactions energy: -1742.292 where: short stacking energy: -689.499 Base-Backbone interact. energy: -1.630 local terms energy: -814.472198 where: bonds (distance) C4'-P energy: -152.569 bonds (distance) P-C4' energy: -146.774 flat angles C4'-P-C4' energy: -178.506 flat angles P-C4'-P energy: -118.847 tors. eta vs tors. theta energy: -217.776 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2238.151119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.151119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.243321 (E_RNA) where: Base-Base interactions energy: -1513.523 where: short stacking energy: -632.027 Base-Backbone interact. energy: 0.121 local terms energy: -752.841063 where: bonds (distance) C4'-P energy: -135.398 bonds (distance) P-C4' energy: -141.714 flat angles C4'-P-C4' energy: -168.020 flat angles P-C4'-P energy: -112.782 tors. eta vs tors. theta energy: -194.926 Dist. restrs. and SS energy: 28.092 (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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2171.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.317293 (E_RNA) where: Base-Base interactions energy: -1488.386 where: short stacking energy: -622.656 Base-Backbone interact. energy: 0.718 local terms energy: -709.649392 where: bonds (distance) C4'-P energy: -154.757 bonds (distance) P-C4' energy: -122.411 flat angles C4'-P-C4' energy: -160.649 flat angles P-C4'-P energy: -90.482 tors. eta vs tors. theta energy: -181.350 Dist. restrs. and SS energy: 25.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -2009.168250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.168250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.236357 (E_RNA) where: Base-Base interactions energy: -1406.044 where: short stacking energy: -582.213 Base-Backbone interact. energy: -6.299 local terms energy: -621.894009 where: bonds (distance) C4'-P energy: -102.028 bonds (distance) P-C4' energy: -132.478 flat angles C4'-P-C4' energy: -157.028 flat angles P-C4'-P energy: -76.004 tors. eta vs tors. theta energy: -154.356 Dist. restrs. and SS energy: 25.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -3271.517287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.517287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3274.852653 (E_RNA) where: Base-Base interactions energy: -2238.944 where: short stacking energy: -948.853 Base-Backbone interact. energy: -0.312 local terms energy: -1035.596478 where: bonds (distance) C4'-P energy: -178.876 bonds (distance) P-C4' energy: -197.404 flat angles C4'-P-C4' energy: -221.386 flat angles P-C4'-P energy: -128.508 tors. eta vs tors. theta energy: -309.423 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: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -3157.453131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.453131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.293551 (E_RNA) where: Base-Base interactions energy: -2200.450 where: short stacking energy: -889.029 Base-Backbone interact. energy: -2.069 local terms energy: -958.774716 where: bonds (distance) C4'-P energy: -170.345 bonds (distance) P-C4' energy: -181.480 flat angles C4'-P-C4' energy: -207.146 flat angles P-C4'-P energy: -117.574 tors. eta vs tors. theta energy: -282.230 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -3059.473821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.473821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.975427 (E_RNA) where: Base-Base interactions energy: -2150.831 where: short stacking energy: -864.574 Base-Backbone interact. energy: -1.744 local terms energy: -910.400218 where: bonds (distance) C4'-P energy: -167.860 bonds (distance) P-C4' energy: -144.066 flat angles C4'-P-C4' energy: -188.205 flat angles P-C4'-P energy: -135.828 tors. eta vs tors. theta energy: -274.441 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2898.045717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.045717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.706762 (E_RNA) where: Base-Base interactions energy: -1997.569 where: short stacking energy: -804.404 Base-Backbone interact. energy: -2.846 local terms energy: -901.291737 where: bonds (distance) C4'-P energy: -150.466 bonds (distance) P-C4' energy: -170.101 flat angles C4'-P-C4' energy: -188.680 flat angles P-C4'-P energy: -131.581 tors. eta vs tors. theta energy: -260.463 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2751.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.651730 (E_RNA) where: Base-Base interactions energy: -1877.090 where: short stacking energy: -799.185 Base-Backbone interact. energy: -2.681 local terms energy: -876.881463 where: bonds (distance) C4'-P energy: -159.926 bonds (distance) P-C4' energy: -160.492 flat angles C4'-P-C4' energy: -187.855 flat angles P-C4'-P energy: -110.626 tors. eta vs tors. theta energy: -257.983 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2613.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.504606 (E_RNA) where: Base-Base interactions energy: -1786.723 where: short stacking energy: -750.635 Base-Backbone interact. energy: -2.617 local terms energy: -829.163998 where: bonds (distance) C4'-P energy: -152.273 bonds (distance) P-C4' energy: -178.355 flat angles C4'-P-C4' energy: -165.016 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -241.363 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2590.573527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.573527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.343824 (E_RNA) where: Base-Base interactions energy: -1796.553 where: short stacking energy: -736.680 Base-Backbone interact. energy: -2.434 local terms energy: -795.356372 where: bonds (distance) C4'-P energy: -133.666 bonds (distance) P-C4' energy: -149.913 flat angles C4'-P-C4' energy: -182.111 flat angles P-C4'-P energy: -107.992 tors. eta vs tors. theta energy: -221.675 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2176.020524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.020524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.641793 (E_RNA) where: Base-Base interactions energy: -1462.517 where: short stacking energy: -598.721 Base-Backbone interact. energy: -2.066 local terms energy: -739.058530 where: bonds (distance) C4'-P energy: -145.382 bonds (distance) P-C4' energy: -164.512 flat angles C4'-P-C4' energy: -150.706 flat angles P-C4'-P energy: -95.100 tors. eta vs tors. theta energy: -183.358 Dist. restrs. and SS energy: 27.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2206.680831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.680831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.583215 (E_RNA) where: Base-Base interactions energy: -1506.621 where: short stacking energy: -594.098 Base-Backbone interact. energy: -1.610 local terms energy: -717.352562 where: bonds (distance) C4'-P energy: -149.095 bonds (distance) P-C4' energy: -147.086 flat angles C4'-P-C4' energy: -164.587 flat angles P-C4'-P energy: -91.830 tors. eta vs tors. theta energy: -164.755 Dist. restrs. and SS energy: 18.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -2065.112440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.112440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.804297 (E_RNA) where: Base-Base interactions energy: -1431.825 where: short stacking energy: -601.102 Base-Backbone interact. energy: 0.662 local terms energy: -646.641527 where: bonds (distance) C4'-P energy: -119.908 bonds (distance) P-C4' energy: -142.756 flat angles C4'-P-C4' energy: -146.290 flat angles P-C4'-P energy: -75.937 tors. eta vs tors. theta energy: -161.751 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -3266.921330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.921330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.649474 (E_RNA) where: Base-Base interactions energy: -2274.015 where: short stacking energy: -919.823 Base-Backbone interact. energy: -1.016 local terms energy: -995.617985 where: bonds (distance) C4'-P energy: -177.811 bonds (distance) P-C4' energy: -186.974 flat angles C4'-P-C4' energy: -205.499 flat angles P-C4'-P energy: -128.873 tors. eta vs tors. theta energy: -296.461 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -3164.600243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.600243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.802462 (E_RNA) where: Base-Base interactions energy: -2207.448 where: short stacking energy: -906.753 Base-Backbone interact. energy: -3.023 local terms energy: -958.331542 where: bonds (distance) C4'-P energy: -175.782 bonds (distance) P-C4' energy: -172.541 flat angles C4'-P-C4' energy: -194.188 flat angles P-C4'-P energy: -135.975 tors. eta vs tors. theta energy: -279.846 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -3104.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.075227 (E_RNA) where: Base-Base interactions energy: -2140.746 where: short stacking energy: -897.085 Base-Backbone interact. energy: -4.939 local terms energy: -965.389669 where: bonds (distance) C4'-P energy: -171.637 bonds (distance) P-C4' energy: -180.591 flat angles C4'-P-C4' energy: -201.104 flat angles P-C4'-P energy: -135.768 tors. eta vs tors. theta energy: -276.289 Dist. restrs. and SS energy: 6.148 (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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2897.252023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.252023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.206662 (E_RNA) where: Base-Base interactions energy: -1990.125 where: short stacking energy: -811.086 Base-Backbone interact. energy: -3.188 local terms energy: -908.893922 where: bonds (distance) C4'-P energy: -155.552 bonds (distance) P-C4' energy: -169.582 flat angles C4'-P-C4' energy: -195.347 flat angles P-C4'-P energy: -132.246 tors. eta vs tors. theta energy: -256.166 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2742.966409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.966409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.797782 (E_RNA) where: Base-Base interactions energy: -1860.416 where: short stacking energy: -781.103 Base-Backbone interact. energy: -4.239 local terms energy: -883.143226 where: bonds (distance) C4'-P energy: -166.837 bonds (distance) P-C4' energy: -162.407 flat angles C4'-P-C4' energy: -191.112 flat angles P-C4'-P energy: -130.737 tors. eta vs tors. theta energy: -232.050 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2618.978463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.978463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.929999 (E_RNA) where: Base-Base interactions energy: -1772.990 where: short stacking energy: -741.156 Base-Backbone interact. energy: -2.038 local terms energy: -846.902750 where: bonds (distance) C4'-P energy: -159.042 bonds (distance) P-C4' energy: -150.723 flat angles C4'-P-C4' energy: -178.169 flat angles P-C4'-P energy: -115.924 tors. eta vs tors. theta energy: -243.046 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2565.906364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.906364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.378520 (E_RNA) where: Base-Base interactions energy: -1768.726 where: short stacking energy: -752.430 Base-Backbone interact. energy: -2.033 local terms energy: -800.619731 where: bonds (distance) C4'-P energy: -159.884 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -189.682 flat angles P-C4'-P energy: -103.928 tors. eta vs tors. theta energy: -220.863 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2225.244699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.244699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.727868 (E_RNA) where: Base-Base interactions energy: -1469.960 where: short stacking energy: -595.539 Base-Backbone interact. energy: -2.276 local terms energy: -771.492278 where: bonds (distance) C4'-P energy: -164.259 bonds (distance) P-C4' energy: -162.826 flat angles C4'-P-C4' energy: -159.001 flat angles P-C4'-P energy: -96.190 tors. eta vs tors. theta energy: -189.217 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2196.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.258267 (E_RNA) where: Base-Base interactions energy: -1493.613 where: short stacking energy: -575.115 Base-Backbone interact. energy: 5.655 local terms energy: -723.300670 where: bonds (distance) C4'-P energy: -145.108 bonds (distance) P-C4' energy: -128.660 flat angles C4'-P-C4' energy: -170.617 flat angles P-C4'-P energy: -105.172 tors. eta vs tors. theta energy: -173.744 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2017.637252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.637252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.164311 (E_RNA) where: Base-Base interactions energy: -1378.684 where: short stacking energy: -537.815 Base-Backbone interact. energy: 8.300 local terms energy: -662.780151 where: bonds (distance) C4'-P energy: -137.731 bonds (distance) P-C4' energy: -143.879 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -99.903 tors. eta vs tors. theta energy: -139.682 Dist. restrs. and SS energy: 15.527 (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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -3298.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3300.971609 (E_RNA) where: Base-Base interactions energy: -2281.686 where: short stacking energy: -943.969 Base-Backbone interact. energy: -2.792 local terms energy: -1016.493986 where: bonds (distance) C4'-P energy: -177.591 bonds (distance) P-C4' energy: -190.253 flat angles C4'-P-C4' energy: -205.265 flat angles P-C4'-P energy: -140.468 tors. eta vs tors. theta energy: -302.916 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -3122.160900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.160900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.327691 (E_RNA) where: Base-Base interactions energy: -2185.803 where: short stacking energy: -848.699 Base-Backbone interact. energy: -3.080 local terms energy: -940.444362 where: bonds (distance) C4'-P energy: -163.850 bonds (distance) P-C4' energy: -180.347 flat angles C4'-P-C4' energy: -194.429 flat angles P-C4'-P energy: -130.458 tors. eta vs tors. theta energy: -271.361 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -3028.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.130522 (E_RNA) where: Base-Base interactions energy: -2109.880 where: short stacking energy: -866.269 Base-Backbone interact. energy: -4.604 local terms energy: -918.646292 where: bonds (distance) C4'-P energy: -159.369 bonds (distance) P-C4' energy: -170.467 flat angles C4'-P-C4' energy: -183.647 flat angles P-C4'-P energy: -124.043 tors. eta vs tors. theta energy: -281.121 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2911.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.612886 (E_RNA) where: Base-Base interactions energy: -2009.592 where: short stacking energy: -827.745 Base-Backbone interact. energy: 3.248 local terms energy: -909.268912 where: bonds (distance) C4'-P energy: -176.027 bonds (distance) P-C4' energy: -154.110 flat angles C4'-P-C4' energy: -200.701 flat angles P-C4'-P energy: -110.175 tors. eta vs tors. theta energy: -268.256 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2754.333428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.333428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.636010 (E_RNA) where: Base-Base interactions energy: -1886.595 where: short stacking energy: -809.825 Base-Backbone interact. energy: -0.321 local terms energy: -872.720684 where: bonds (distance) C4'-P energy: -156.880 bonds (distance) P-C4' energy: -160.265 flat angles C4'-P-C4' energy: -201.292 flat angles P-C4'-P energy: -114.193 tors. eta vs tors. theta energy: -240.091 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2612.320836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.320836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.266033 (E_RNA) where: Base-Base interactions energy: -1763.434 where: short stacking energy: -723.957 Base-Backbone interact. energy: -1.900 local terms energy: -851.931514 where: bonds (distance) C4'-P energy: -162.838 bonds (distance) P-C4' energy: -168.773 flat angles C4'-P-C4' energy: -179.695 flat angles P-C4'-P energy: -113.919 tors. eta vs tors. theta energy: -226.707 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2514.007475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.007475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.773937 (E_RNA) where: Base-Base interactions energy: -1688.269 where: short stacking energy: -694.561 Base-Backbone interact. energy: 1.145 local terms energy: -831.649850 where: bonds (distance) C4'-P energy: -160.985 bonds (distance) P-C4' energy: -168.374 flat angles C4'-P-C4' energy: -160.080 flat angles P-C4'-P energy: -109.515 tors. eta vs tors. theta energy: -232.696 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2235.337323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.337323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.087272 (E_RNA) where: Base-Base interactions energy: -1527.330 where: short stacking energy: -618.457 Base-Backbone interact. energy: -0.880 local terms energy: -719.877505 where: bonds (distance) C4'-P energy: -156.337 bonds (distance) P-C4' energy: -153.829 flat angles C4'-P-C4' energy: -160.258 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -167.399 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2133.283651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.283651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.897181 (E_RNA) where: Base-Base interactions energy: -1443.506 where: short stacking energy: -595.139 Base-Backbone interact. energy: -1.569 local terms energy: -701.822528 where: bonds (distance) C4'-P energy: -162.181 bonds (distance) P-C4' energy: -150.947 flat angles C4'-P-C4' energy: -156.086 flat angles P-C4'-P energy: -70.975 tors. eta vs tors. theta energy: -161.634 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1963.756961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.756961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.059469 (E_RNA) where: Base-Base interactions energy: -1325.053 where: short stacking energy: -541.828 Base-Backbone interact. energy: 2.538 local terms energy: -663.544582 where: bonds (distance) C4'-P energy: -138.984 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -155.455 flat angles P-C4'-P energy: -66.573 tors. eta vs tors. theta energy: -151.535 Dist. restrs. and SS energy: 22.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3313.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3315.647453 (E_RNA) where: Base-Base interactions energy: -2304.240 where: short stacking energy: -952.837 Base-Backbone interact. energy: -5.047 local terms energy: -1006.360961 where: bonds (distance) C4'-P energy: -170.541 bonds (distance) P-C4' energy: -187.677 flat angles C4'-P-C4' energy: -197.075 flat angles P-C4'-P energy: -146.713 tors. eta vs tors. theta energy: -304.355 Dist. restrs. and SS energy: 1.661 (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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -3082.608731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.608731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.370760 (E_RNA) where: Base-Base interactions energy: -2099.594 where: short stacking energy: -864.908 Base-Backbone interact. energy: -2.706 local terms energy: -986.070179 where: bonds (distance) C4'-P energy: -184.711 bonds (distance) P-C4' energy: -168.633 flat angles C4'-P-C4' energy: -195.111 flat angles P-C4'-P energy: -152.043 tors. eta vs tors. theta energy: -285.571 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -3027.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.311829 (E_RNA) where: Base-Base interactions energy: -2091.244 where: short stacking energy: -855.704 Base-Backbone interact. energy: 3.778 local terms energy: -951.845027 where: bonds (distance) C4'-P energy: -164.417 bonds (distance) P-C4' energy: -188.275 flat angles C4'-P-C4' energy: -200.571 flat angles P-C4'-P energy: -130.252 tors. eta vs tors. theta energy: -268.331 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2881.799353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.799353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.339748 (E_RNA) where: Base-Base interactions energy: -1996.569 where: short stacking energy: -843.498 Base-Backbone interact. energy: -1.747 local terms energy: -887.023624 where: bonds (distance) C4'-P energy: -142.294 bonds (distance) P-C4' energy: -157.486 flat angles C4'-P-C4' energy: -199.781 flat angles P-C4'-P energy: -118.564 tors. eta vs tors. theta energy: -268.900 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2740.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.792934 (E_RNA) where: Base-Base interactions energy: -1866.666 where: short stacking energy: -792.725 Base-Backbone interact. energy: -0.303 local terms energy: -879.824058 where: bonds (distance) C4'-P energy: -155.573 bonds (distance) P-C4' energy: -155.270 flat angles C4'-P-C4' energy: -191.243 flat angles P-C4'-P energy: -133.946 tors. eta vs tors. theta energy: -243.792 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2679.344307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.344307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.217101 (E_RNA) where: Base-Base interactions energy: -1799.512 where: short stacking energy: -778.530 Base-Backbone interact. energy: -0.669 local terms energy: -883.036392 where: bonds (distance) C4'-P energy: -154.148 bonds (distance) P-C4' energy: -180.662 flat angles C4'-P-C4' energy: -183.413 flat angles P-C4'-P energy: -115.901 tors. eta vs tors. theta energy: -248.913 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2552.218918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.218918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.083067 (E_RNA) where: Base-Base interactions energy: -1751.718 where: short stacking energy: -717.175 Base-Backbone interact. energy: -2.558 local terms energy: -802.807133 where: bonds (distance) C4'-P energy: -157.765 bonds (distance) P-C4' energy: -129.394 flat angles C4'-P-C4' energy: -178.950 flat angles P-C4'-P energy: -116.865 tors. eta vs tors. theta energy: -219.832 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2170.268961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.268961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.024294 (E_RNA) where: Base-Base interactions energy: -1492.774 where: short stacking energy: -599.994 Base-Backbone interact. energy: 0.290 local terms energy: -703.540414 where: bonds (distance) C4'-P energy: -161.726 bonds (distance) P-C4' energy: -119.651 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -168.914 Dist. restrs. and SS energy: 25.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2128.610750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.610750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.407495 (E_RNA) where: Base-Base interactions energy: -1450.117 where: short stacking energy: -587.998 Base-Backbone interact. energy: 6.183 local terms energy: -693.473708 where: bonds (distance) C4'-P energy: -132.520 bonds (distance) P-C4' energy: -145.578 flat angles C4'-P-C4' energy: -150.519 flat angles P-C4'-P energy: -90.061 tors. eta vs tors. theta energy: -174.796 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1988.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.352295 (E_RNA) where: Base-Base interactions energy: -1356.946 where: short stacking energy: -509.421 Base-Backbone interact. energy: 5.371 local terms energy: -654.777905 where: bonds (distance) C4'-P energy: -144.372 bonds (distance) P-C4' energy: -148.075 flat angles C4'-P-C4' energy: -139.332 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -124.716 Dist. restrs. and SS energy: 17.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -3318.658061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.658061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3319.967148 (E_RNA) where: Base-Base interactions energy: -2285.460 where: short stacking energy: -934.096 Base-Backbone interact. energy: -2.239 local terms energy: -1032.268357 where: bonds (distance) C4'-P energy: -189.842 bonds (distance) P-C4' energy: -179.684 flat angles C4'-P-C4' energy: -218.962 flat angles P-C4'-P energy: -145.236 tors. eta vs tors. theta energy: -298.543 Dist. restrs. and SS energy: 1.309 (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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -3093.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.859691 (E_RNA) where: Base-Base interactions energy: -2170.587 where: short stacking energy: -874.455 Base-Backbone interact. energy: 0.933 local terms energy: -930.206093 where: bonds (distance) C4'-P energy: -157.970 bonds (distance) P-C4' energy: -173.023 flat angles C4'-P-C4' energy: -205.502 flat angles P-C4'-P energy: -136.726 tors. eta vs tors. theta energy: -256.985 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2989.799187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.799187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.394943 (E_RNA) where: Base-Base interactions energy: -2084.416 where: short stacking energy: -822.372 Base-Backbone interact. energy: -1.908 local terms energy: -912.070237 where: bonds (distance) C4'-P energy: -150.300 bonds (distance) P-C4' energy: -171.419 flat angles C4'-P-C4' energy: -194.053 flat angles P-C4'-P energy: -144.073 tors. eta vs tors. theta energy: -252.226 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2858.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.009477 (E_RNA) where: Base-Base interactions energy: -1931.183 where: short stacking energy: -768.063 Base-Backbone interact. energy: -1.598 local terms energy: -929.228683 where: bonds (distance) C4'-P energy: -158.999 bonds (distance) P-C4' energy: -175.112 flat angles C4'-P-C4' energy: -200.345 flat angles P-C4'-P energy: -146.282 tors. eta vs tors. theta energy: -248.491 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2708.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.697774 (E_RNA) where: Base-Base interactions energy: -1854.596 where: short stacking energy: -779.265 Base-Backbone interact. energy: -0.112 local terms energy: -860.989628 where: bonds (distance) C4'-P energy: -155.436 bonds (distance) P-C4' energy: -160.344 flat angles C4'-P-C4' energy: -192.847 flat angles P-C4'-P energy: -124.050 tors. eta vs tors. theta energy: -228.313 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2603.816168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.816168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.355716 (E_RNA) where: Base-Base interactions energy: -1801.157 where: short stacking energy: -720.226 Base-Backbone interact. energy: -2.097 local terms energy: -806.101855 where: bonds (distance) C4'-P energy: -164.889 bonds (distance) P-C4' energy: -149.912 flat angles C4'-P-C4' energy: -163.899 flat angles P-C4'-P energy: -118.130 tors. eta vs tors. theta energy: -209.272 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2575.008608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.822597 (E_RNA) where: Base-Base interactions energy: -1753.264 where: short stacking energy: -696.020 Base-Backbone interact. energy: -2.761 local terms energy: -825.798057 where: bonds (distance) C4'-P energy: -149.041 bonds (distance) P-C4' energy: -177.688 flat angles C4'-P-C4' energy: -180.015 flat angles P-C4'-P energy: -105.190 tors. eta vs tors. theta energy: -213.863 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2277.243447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.243447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.037226 (E_RNA) where: Base-Base interactions energy: -1554.174 where: short stacking energy: -627.527 Base-Backbone interact. energy: 6.876 local terms energy: -744.739414 where: bonds (distance) C4'-P energy: -121.758 bonds (distance) P-C4' energy: -155.820 flat angles C4'-P-C4' energy: -167.768 flat angles P-C4'-P energy: -114.925 tors. eta vs tors. theta energy: -184.468 Dist. restrs. and SS energy: 14.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2170.850976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.850976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.737389 (E_RNA) where: Base-Base interactions energy: -1485.058 where: short stacking energy: -571.233 Base-Backbone interact. energy: -1.042 local terms energy: -697.637895 where: bonds (distance) C4'-P energy: -137.919 bonds (distance) P-C4' energy: -123.317 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -118.711 tors. eta vs tors. theta energy: -168.106 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -2010.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.854118 (E_RNA) where: Base-Base interactions energy: -1358.638 where: short stacking energy: -546.552 Base-Backbone interact. energy: 2.119 local terms energy: -675.335117 where: bonds (distance) C4'-P energy: -141.905 bonds (distance) P-C4' energy: -142.805 flat angles C4'-P-C4' energy: -137.727 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -158.108 Dist. restrs. and SS energy: 21.389 (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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -3288.617753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.617753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3290.734606 (E_RNA) where: Base-Base interactions energy: -2280.829 where: short stacking energy: -927.671 Base-Backbone interact. energy: -3.810 local terms energy: -1006.096008 where: bonds (distance) C4'-P energy: -184.407 bonds (distance) P-C4' energy: -164.461 flat angles C4'-P-C4' energy: -220.045 flat angles P-C4'-P energy: -132.624 tors. eta vs tors. theta energy: -304.560 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -3066.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.734376 (E_RNA) where: Base-Base interactions energy: -2157.095 where: short stacking energy: -864.726 Base-Backbone interact. energy: 1.699 local terms energy: -917.337980 where: bonds (distance) C4'-P energy: -168.336 bonds (distance) P-C4' energy: -174.648 flat angles C4'-P-C4' energy: -195.457 flat angles P-C4'-P energy: -118.447 tors. eta vs tors. theta energy: -260.449 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2947.505893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.505893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.259508 (E_RNA) where: Base-Base interactions energy: -2057.062 where: short stacking energy: -836.286 Base-Backbone interact. energy: 0.400 local terms energy: -905.597766 where: bonds (distance) C4'-P energy: -177.059 bonds (distance) P-C4' energy: -168.196 flat angles C4'-P-C4' energy: -189.583 flat angles P-C4'-P energy: -129.747 tors. eta vs tors. theta energy: -241.012 Dist. restrs. and SS energy: 14.754 (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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2878.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.193998 (E_RNA) where: Base-Base interactions energy: -1974.508 where: short stacking energy: -821.495 Base-Backbone interact. energy: -3.897 local terms energy: -905.789256 where: bonds (distance) C4'-P energy: -158.244 bonds (distance) P-C4' energy: -171.426 flat angles C4'-P-C4' energy: -202.993 flat angles P-C4'-P energy: -123.762 tors. eta vs tors. theta energy: -249.364 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2741.024989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.688904 (E_RNA) where: Base-Base interactions energy: -1861.631 where: short stacking energy: -755.241 Base-Backbone interact. energy: 1.668 local terms energy: -888.725437 where: bonds (distance) C4'-P energy: -156.244 bonds (distance) P-C4' energy: -171.199 flat angles C4'-P-C4' energy: -181.972 flat angles P-C4'-P energy: -130.863 tors. eta vs tors. theta energy: -248.447 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2633.830304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.830304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.406101 (E_RNA) where: Base-Base interactions energy: -1800.071 where: short stacking energy: -741.669 Base-Backbone interact. energy: 0.233 local terms energy: -838.567828 where: bonds (distance) C4'-P energy: -145.081 bonds (distance) P-C4' energy: -165.925 flat angles C4'-P-C4' energy: -166.105 flat angles P-C4'-P energy: -119.743 tors. eta vs tors. theta energy: -241.714 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2508.012696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.012696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.653881 (E_RNA) where: Base-Base interactions energy: -1739.548 where: short stacking energy: -714.348 Base-Backbone interact. energy: 7.783 local terms energy: -783.889166 where: bonds (distance) C4'-P energy: -149.949 bonds (distance) P-C4' energy: -138.468 flat angles C4'-P-C4' energy: -159.540 flat angles P-C4'-P energy: -121.324 tors. eta vs tors. theta energy: -214.608 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2318.524900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.524900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.268594 (E_RNA) where: Base-Base interactions energy: -1603.399 where: short stacking energy: -644.881 Base-Backbone interact. energy: -1.872 local terms energy: -727.998036 where: bonds (distance) C4'-P energy: -121.827 bonds (distance) P-C4' energy: -146.992 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -116.034 tors. eta vs tors. theta energy: -189.294 Dist. restrs. and SS energy: 14.744 (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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2211.839659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.839659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.785898 (E_RNA) where: Base-Base interactions energy: -1509.798 where: short stacking energy: -629.175 Base-Backbone interact. energy: -3.052 local terms energy: -720.936444 where: bonds (distance) C4'-P energy: -125.035 bonds (distance) P-C4' energy: -150.355 flat angles C4'-P-C4' energy: -159.372 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -179.374 Dist. restrs. and SS energy: 21.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -2026.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.139853 (E_RNA) where: Base-Base interactions energy: -1376.967 where: short stacking energy: -541.451 Base-Backbone interact. energy: -1.804 local terms energy: -668.368573 where: bonds (distance) C4'-P energy: -168.254 bonds (distance) P-C4' energy: -129.777 flat angles C4'-P-C4' energy: -141.371 flat angles P-C4'-P energy: -91.200 tors. eta vs tors. theta energy: -137.766 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3260.595935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.595935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3264.034708 (E_RNA) where: Base-Base interactions energy: -2255.602 where: short stacking energy: -926.017 Base-Backbone interact. energy: -0.496 local terms energy: -1007.936836 where: bonds (distance) C4'-P energy: -180.672 bonds (distance) P-C4' energy: -168.250 flat angles C4'-P-C4' energy: -216.706 flat angles P-C4'-P energy: -150.148 tors. eta vs tors. theta energy: -292.161 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -3066.334258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.334258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.467015 (E_RNA) where: Base-Base interactions energy: -2106.207 where: short stacking energy: -855.899 Base-Backbone interact. energy: -3.579 local terms energy: -960.681025 where: bonds (distance) C4'-P energy: -179.685 bonds (distance) P-C4' energy: -175.922 flat angles C4'-P-C4' energy: -199.241 flat angles P-C4'-P energy: -119.544 tors. eta vs tors. theta energy: -286.290 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2991.833970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.833970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.669205 (E_RNA) where: Base-Base interactions energy: -2074.700 where: short stacking energy: -861.059 Base-Backbone interact. energy: -4.199 local terms energy: -916.770516 where: bonds (distance) C4'-P energy: -160.909 bonds (distance) P-C4' energy: -182.268 flat angles C4'-P-C4' energy: -178.825 flat angles P-C4'-P energy: -131.859 tors. eta vs tors. theta energy: -262.908 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2871.851716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.851716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.048207 (E_RNA) where: Base-Base interactions energy: -1956.825 where: short stacking energy: -820.120 Base-Backbone interact. energy: 0.548 local terms energy: -921.771218 where: bonds (distance) C4'-P energy: -156.878 bonds (distance) P-C4' energy: -194.005 flat angles C4'-P-C4' energy: -188.794 flat angles P-C4'-P energy: -130.403 tors. eta vs tors. theta energy: -251.692 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2673.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.368930 (E_RNA) where: Base-Base interactions energy: -1855.256 where: short stacking energy: -782.726 Base-Backbone interact. energy: -2.233 local terms energy: -822.879772 where: bonds (distance) C4'-P energy: -149.654 bonds (distance) P-C4' energy: -166.217 flat angles C4'-P-C4' energy: -165.996 flat angles P-C4'-P energy: -112.178 tors. eta vs tors. theta energy: -228.835 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2640.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.803319 (E_RNA) where: Base-Base interactions energy: -1792.614 where: short stacking energy: -727.244 Base-Backbone interact. energy: 0.243 local terms energy: -854.432157 where: bonds (distance) C4'-P energy: -156.085 bonds (distance) P-C4' energy: -160.678 flat angles C4'-P-C4' energy: -169.140 flat angles P-C4'-P energy: -129.204 tors. eta vs tors. theta energy: -239.326 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2435.994163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.994163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.950938 (E_RNA) where: Base-Base interactions energy: -1685.640 where: short stacking energy: -696.084 Base-Backbone interact. energy: 0.459 local terms energy: -755.769799 where: bonds (distance) C4'-P energy: -150.987 bonds (distance) P-C4' energy: -139.773 flat angles C4'-P-C4' energy: -162.692 flat angles P-C4'-P energy: -102.785 tors. eta vs tors. theta energy: -199.534 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. 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: -2287.794863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.794863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.687568 (E_RNA) where: Base-Base interactions energy: -1548.469 where: short stacking energy: -630.192 Base-Backbone interact. energy: -3.085 local terms energy: -753.133249 where: bonds (distance) C4'-P energy: -135.931 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -168.378 flat angles P-C4'-P energy: -109.944 tors. eta vs tors. theta energy: -187.982 Dist. restrs. and SS energy: 16.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2207.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.480935 (E_RNA) where: Base-Base interactions energy: -1481.979 where: short stacking energy: -609.956 Base-Backbone interact. energy: -0.003 local terms energy: -740.499260 where: bonds (distance) C4'-P energy: -145.063 bonds (distance) P-C4' energy: -151.047 flat angles C4'-P-C4' energy: -153.379 flat angles P-C4'-P energy: -100.270 tors. eta vs tors. theta energy: -190.740 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1980.496340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.496340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.412811 (E_RNA) where: Base-Base interactions energy: -1315.755 where: short stacking energy: -539.137 Base-Backbone interact. energy: -1.869 local terms energy: -687.789154 where: bonds (distance) C4'-P energy: -148.888 bonds (distance) P-C4' energy: -145.480 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -91.249 tors. eta vs tors. theta energy: -153.957 Dist. restrs. and SS energy: 24.916 (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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3266.932778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.932778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3270.557672 (E_RNA) where: Base-Base interactions energy: -2279.396 where: short stacking energy: -956.120 Base-Backbone interact. energy: 0.539 local terms energy: -991.700091 where: bonds (distance) C4'-P energy: -166.764 bonds (distance) P-C4' energy: -177.253 flat angles C4'-P-C4' energy: -208.313 flat angles P-C4'-P energy: -137.585 tors. eta vs tors. theta energy: -301.786 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -3089.864524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.864524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.595053 (E_RNA) where: Base-Base interactions energy: -2139.991 where: short stacking energy: -841.047 Base-Backbone interact. energy: 2.425 local terms energy: -955.029316 where: bonds (distance) C4'-P energy: -177.234 bonds (distance) P-C4' energy: -178.329 flat angles C4'-P-C4' energy: -197.109 flat angles P-C4'-P energy: -121.683 tors. eta vs tors. theta energy: -280.673 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2997.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.010687 (E_RNA) where: Base-Base interactions energy: -2066.400 where: short stacking energy: -831.387 Base-Backbone interact. energy: -4.559 local terms energy: -931.051804 where: bonds (distance) C4'-P energy: -174.845 bonds (distance) P-C4' energy: -166.186 flat angles C4'-P-C4' energy: -198.144 flat angles P-C4'-P energy: -135.057 tors. eta vs tors. theta energy: -256.820 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2865.015416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.015416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.300719 (E_RNA) where: Base-Base interactions energy: -1947.301 where: short stacking energy: -801.871 Base-Backbone interact. energy: -6.005 local terms energy: -918.994608 where: bonds (distance) C4'-P energy: -173.563 bonds (distance) P-C4' energy: -158.060 flat angles C4'-P-C4' energy: -211.434 flat angles P-C4'-P energy: -128.825 tors. eta vs tors. theta energy: -247.113 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2806.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.112267 (E_RNA) where: Base-Base interactions energy: -1931.369 where: short stacking energy: -783.165 Base-Backbone interact. energy: 3.018 local terms energy: -882.760460 where: bonds (distance) C4'-P energy: -156.131 bonds (distance) P-C4' energy: -156.614 flat angles C4'-P-C4' energy: -188.582 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -258.450 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2543.974965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.974965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.308826 (E_RNA) where: Base-Base interactions energy: -1714.450 where: short stacking energy: -703.265 Base-Backbone interact. energy: -4.482 local terms energy: -832.376469 where: bonds (distance) C4'-P energy: -154.407 bonds (distance) P-C4' energy: -157.414 flat angles C4'-P-C4' energy: -190.342 flat angles P-C4'-P energy: -124.111 tors. eta vs tors. theta energy: -206.102 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2557.685733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.685733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.661753 (E_RNA) where: Base-Base interactions energy: -1740.582 where: short stacking energy: -703.702 Base-Backbone interact. energy: -0.302 local terms energy: -821.778207 where: bonds (distance) C4'-P energy: -156.352 bonds (distance) P-C4' energy: -148.630 flat angles C4'-P-C4' energy: -181.885 flat angles P-C4'-P energy: -112.774 tors. eta vs tors. theta energy: -222.138 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2356.254732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.254732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.576038 (E_RNA) where: Base-Base interactions energy: -1593.560 where: short stacking energy: -651.035 Base-Backbone interact. energy: -3.097 local terms energy: -771.918838 where: bonds (distance) C4'-P energy: -145.667 bonds (distance) P-C4' energy: -152.109 flat angles C4'-P-C4' energy: -161.982 flat angles P-C4'-P energy: -104.499 tors. eta vs tors. theta energy: -207.662 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2198.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.664544 (E_RNA) where: Base-Base interactions energy: -1485.153 where: short stacking energy: -595.630 Base-Backbone interact. energy: -0.082 local terms energy: -723.430139 where: bonds (distance) C4'-P energy: -123.092 bonds (distance) P-C4' energy: -159.690 flat angles C4'-P-C4' energy: -162.429 flat angles P-C4'-P energy: -104.452 tors. eta vs tors. theta energy: -173.768 Dist. restrs. and SS energy: 10.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -2048.147488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.147488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.622456 (E_RNA) where: Base-Base interactions energy: -1414.721 where: short stacking energy: -563.018 Base-Backbone interact. energy: -3.420 local terms energy: -652.480754 where: bonds (distance) C4'-P energy: -114.180 bonds (distance) P-C4' energy: -127.785 flat angles C4'-P-C4' energy: -161.642 flat angles P-C4'-P energy: -89.596 tors. eta vs tors. theta energy: -159.278 Dist. restrs. and SS energy: 22.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3288.525131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.525131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.019278 (E_RNA) where: Base-Base interactions energy: -2289.169 where: short stacking energy: -912.105 Base-Backbone interact. energy: -2.039 local terms energy: -999.811547 where: bonds (distance) C4'-P energy: -165.361 bonds (distance) P-C4' energy: -188.474 flat angles C4'-P-C4' energy: -221.975 flat angles P-C4'-P energy: -135.646 tors. eta vs tors. theta energy: -288.355 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -3112.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.602569 (E_RNA) where: Base-Base interactions energy: -2155.810 where: short stacking energy: -897.582 Base-Backbone interact. energy: -3.128 local terms energy: -957.665131 where: bonds (distance) C4'-P energy: -169.599 bonds (distance) P-C4' energy: -179.719 flat angles C4'-P-C4' energy: -195.894 flat angles P-C4'-P energy: -129.523 tors. eta vs tors. theta energy: -282.931 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -3024.363177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.363177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.763135 (E_RNA) where: Base-Base interactions energy: -2107.604 where: short stacking energy: -867.301 Base-Backbone interact. energy: -0.734 local terms energy: -922.425247 where: bonds (distance) C4'-P energy: -152.970 bonds (distance) P-C4' energy: -156.211 flat angles C4'-P-C4' energy: -197.603 flat angles P-C4'-P energy: -138.000 tors. eta vs tors. theta energy: -277.642 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2861.042393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.042393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.111089 (E_RNA) where: Base-Base interactions energy: -1943.548 where: short stacking energy: -811.592 Base-Backbone interact. energy: -3.492 local terms energy: -919.070887 where: bonds (distance) C4'-P energy: -176.709 bonds (distance) P-C4' energy: -161.215 flat angles C4'-P-C4' energy: -196.238 flat angles P-C4'-P energy: -129.731 tors. eta vs tors. theta energy: -255.178 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2791.612487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.906839 (E_RNA) where: Base-Base interactions energy: -1883.246 where: short stacking energy: -783.830 Base-Backbone interact. energy: -2.570 local terms energy: -916.090247 where: bonds (distance) C4'-P energy: -158.202 bonds (distance) P-C4' energy: -156.373 flat angles C4'-P-C4' energy: -200.014 flat angles P-C4'-P energy: -133.422 tors. eta vs tors. theta energy: -268.079 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2525.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.109594 (E_RNA) where: Base-Base interactions energy: -1705.093 where: short stacking energy: -701.467 Base-Backbone interact. energy: -0.422 local terms energy: -824.594983 where: bonds (distance) C4'-P energy: -159.970 bonds (distance) P-C4' energy: -156.030 flat angles C4'-P-C4' energy: -179.527 flat angles P-C4'-P energy: -106.869 tors. eta vs tors. theta energy: -222.199 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2532.643781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.643781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.206891 (E_RNA) where: Base-Base interactions energy: -1726.152 where: short stacking energy: -698.309 Base-Backbone interact. energy: -3.791 local terms energy: -807.263495 where: bonds (distance) C4'-P energy: -153.358 bonds (distance) P-C4' energy: -144.060 flat angles C4'-P-C4' energy: -183.225 flat angles P-C4'-P energy: -104.464 tors. eta vs tors. theta energy: -222.157 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2303.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.240919 (E_RNA) where: Base-Base interactions energy: -1569.625 where: short stacking energy: -640.098 Base-Backbone interact. energy: 1.852 local terms energy: -754.467744 where: bonds (distance) C4'-P energy: -165.671 bonds (distance) P-C4' energy: -135.849 flat angles C4'-P-C4' energy: -167.339 flat angles P-C4'-P energy: -108.764 tors. eta vs tors. theta energy: -176.846 Dist. restrs. and SS energy: 18.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2123.385980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.385980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.351632 (E_RNA) where: Base-Base interactions energy: -1437.610 where: short stacking energy: -594.757 Base-Backbone interact. energy: 0.380 local terms energy: -702.121336 where: bonds (distance) C4'-P energy: -148.499 bonds (distance) P-C4' energy: -138.884 flat angles C4'-P-C4' energy: -160.123 flat angles P-C4'-P energy: -87.427 tors. eta vs tors. theta energy: -167.189 Dist. restrs. and SS energy: 15.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -2030.975690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.975690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.049227 (E_RNA) where: Base-Base interactions energy: -1387.320 where: short stacking energy: -578.717 Base-Backbone interact. energy: -4.350 local terms energy: -668.378809 where: bonds (distance) C4'-P energy: -128.814 bonds (distance) P-C4' energy: -134.971 flat angles C4'-P-C4' energy: -168.933 flat angles P-C4'-P energy: -69.324 tors. eta vs tors. theta energy: -166.336 Dist. restrs. and SS energy: 29.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3297.676576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.676576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.889529 (E_RNA) where: Base-Base interactions energy: -2304.229 where: short stacking energy: -917.257 Base-Backbone interact. energy: -5.523 local terms energy: -990.137602 where: bonds (distance) C4'-P energy: -189.900 bonds (distance) P-C4' energy: -174.585 flat angles C4'-P-C4' energy: -209.730 flat angles P-C4'-P energy: -128.343 tors. eta vs tors. theta energy: -287.579 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -3095.667565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.667565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.501717 (E_RNA) where: Base-Base interactions energy: -2146.506 where: short stacking energy: -877.167 Base-Backbone interact. energy: 0.604 local terms energy: -953.600658 where: bonds (distance) C4'-P energy: -178.420 bonds (distance) P-C4' energy: -169.702 flat angles C4'-P-C4' energy: -187.471 flat angles P-C4'-P energy: -144.418 tors. eta vs tors. theta energy: -273.590 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2999.996352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.996352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.517632 (E_RNA) where: Base-Base interactions energy: -2071.308 where: short stacking energy: -843.039 Base-Backbone interact. energy: -2.803 local terms energy: -928.406390 where: bonds (distance) C4'-P energy: -166.112 bonds (distance) P-C4' energy: -163.573 flat angles C4'-P-C4' energy: -202.087 flat angles P-C4'-P energy: -128.510 tors. eta vs tors. theta energy: -268.123 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2872.411372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.411372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.389625 (E_RNA) where: Base-Base interactions energy: -1952.027 where: short stacking energy: -805.076 Base-Backbone interact. energy: -4.077 local terms energy: -920.285435 where: bonds (distance) C4'-P energy: -170.528 bonds (distance) P-C4' energy: -159.229 flat angles C4'-P-C4' energy: -191.551 flat angles P-C4'-P energy: -129.726 tors. eta vs tors. theta energy: -269.252 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2789.505130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.505130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.703453 (E_RNA) where: Base-Base interactions energy: -1894.315 where: short stacking energy: -819.088 Base-Backbone interact. energy: -1.422 local terms energy: -899.966078 where: bonds (distance) C4'-P energy: -163.005 bonds (distance) P-C4' energy: -146.364 flat angles C4'-P-C4' energy: -186.804 flat angles P-C4'-P energy: -130.040 tors. eta vs tors. theta energy: -273.753 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2583.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.532953 (E_RNA) where: Base-Base interactions energy: -1785.111 where: short stacking energy: -717.665 Base-Backbone interact. energy: -3.334 local terms energy: -800.087807 where: bonds (distance) C4'-P energy: -155.566 bonds (distance) P-C4' energy: -136.886 flat angles C4'-P-C4' energy: -185.960 flat angles P-C4'-P energy: -112.473 tors. eta vs tors. theta energy: -209.202 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2463.430588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.430588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.140723 (E_RNA) where: Base-Base interactions energy: -1720.217 where: short stacking energy: -686.070 Base-Backbone interact. energy: -0.964 local terms energy: -749.959121 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -149.443 flat angles C4'-P-C4' energy: -157.795 flat angles P-C4'-P energy: -108.282 tors. eta vs tors. theta energy: -201.670 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2265.234744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.234744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.440198 (E_RNA) where: Base-Base interactions energy: -1559.107 where: short stacking energy: -613.690 Base-Backbone interact. energy: 0.188 local terms energy: -719.521556 where: bonds (distance) C4'-P energy: -123.565 bonds (distance) P-C4' energy: -142.260 flat angles C4'-P-C4' energy: -182.139 flat angles P-C4'-P energy: -91.750 tors. eta vs tors. theta energy: -179.807 Dist. restrs. and SS energy: 13.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2090.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.904729 (E_RNA) where: Base-Base interactions energy: -1409.137 where: short stacking energy: -576.141 Base-Backbone interact. energy: -1.354 local terms energy: -701.413728 where: bonds (distance) C4'-P energy: -151.903 bonds (distance) P-C4' energy: -146.947 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -106.943 tors. eta vs tors. theta energy: -150.153 Dist. restrs. and SS energy: 21.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -2041.250668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.250668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.003670 (E_RNA) where: Base-Base interactions energy: -1388.019 where: short stacking energy: -552.038 Base-Backbone interact. energy: -0.916 local terms energy: -680.068175 where: bonds (distance) C4'-P energy: -152.770 bonds (distance) P-C4' energy: -147.097 flat angles C4'-P-C4' energy: -140.637 flat angles P-C4'-P energy: -89.837 tors. eta vs tors. theta energy: -149.727 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3304.427060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.427060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3307.342922 (E_RNA) where: Base-Base interactions energy: -2303.204 where: short stacking energy: -941.124 Base-Backbone interact. energy: -0.997 local terms energy: -1003.141875 where: bonds (distance) C4'-P energy: -167.468 bonds (distance) P-C4' energy: -181.080 flat angles C4'-P-C4' energy: -196.479 flat angles P-C4'-P energy: -148.652 tors. eta vs tors. theta energy: -309.463 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -3105.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.974195 (E_RNA) where: Base-Base interactions energy: -2133.327 where: short stacking energy: -859.031 Base-Backbone interact. energy: -3.735 local terms energy: -976.912394 where: bonds (distance) C4'-P energy: -184.469 bonds (distance) P-C4' energy: -178.571 flat angles C4'-P-C4' energy: -181.900 flat angles P-C4'-P energy: -144.729 tors. eta vs tors. theta energy: -287.243 Dist. restrs. and SS energy: 8.348 (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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2985.005518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.005518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.320869 (E_RNA) where: Base-Base interactions energy: -2042.579 where: short stacking energy: -823.101 Base-Backbone interact. energy: 0.328 local terms energy: -947.070156 where: bonds (distance) C4'-P energy: -196.003 bonds (distance) P-C4' energy: -171.645 flat angles C4'-P-C4' energy: -188.248 flat angles P-C4'-P energy: -136.388 tors. eta vs tors. theta energy: -254.785 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2936.024466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.921652 (E_RNA) where: Base-Base interactions energy: -2000.278 where: short stacking energy: -854.091 Base-Backbone interact. energy: 2.094 local terms energy: -942.737649 where: bonds (distance) C4'-P energy: -177.148 bonds (distance) P-C4' energy: -162.752 flat angles C4'-P-C4' energy: -205.950 flat angles P-C4'-P energy: -131.244 tors. eta vs tors. theta energy: -265.644 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2729.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.198475 (E_RNA) where: Base-Base interactions energy: -1872.377 where: short stacking energy: -800.185 Base-Backbone interact. energy: -6.657 local terms energy: -857.164904 where: bonds (distance) C4'-P energy: -153.574 bonds (distance) P-C4' energy: -143.300 flat angles C4'-P-C4' energy: -187.613 flat angles P-C4'-P energy: -120.980 tors. eta vs tors. theta energy: -251.698 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2603.479594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.479594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.331480 (E_RNA) where: Base-Base interactions energy: -1754.669 where: short stacking energy: -721.279 Base-Backbone interact. energy: -2.929 local terms energy: -850.733173 where: bonds (distance) C4'-P energy: -177.450 bonds (distance) P-C4' energy: -134.483 flat angles C4'-P-C4' energy: -180.229 flat angles P-C4'-P energy: -128.099 tors. eta vs tors. theta energy: -230.473 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2434.235875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.235875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.015439 (E_RNA) where: Base-Base interactions energy: -1680.788 where: short stacking energy: -647.834 Base-Backbone interact. energy: 0.138 local terms energy: -769.365431 where: bonds (distance) C4'-P energy: -152.089 bonds (distance) P-C4' energy: -155.291 flat angles C4'-P-C4' energy: -156.968 flat angles P-C4'-P energy: -121.638 tors. eta vs tors. theta energy: -183.380 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2171.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.003742 (E_RNA) where: Base-Base interactions energy: -1489.492 where: short stacking energy: -599.234 Base-Backbone interact. energy: 1.951 local terms energy: -713.463417 where: bonds (distance) C4'-P energy: -122.176 bonds (distance) P-C4' energy: -141.733 flat angles C4'-P-C4' energy: -166.029 flat angles P-C4'-P energy: -118.356 tors. eta vs tors. theta energy: -165.169 Dist. restrs. and SS energy: 29.291 (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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2028.371365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.371365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.922067 (E_RNA) where: Base-Base interactions energy: -1402.175 where: short stacking energy: -571.407 Base-Backbone interact. energy: 0.162 local terms energy: -659.909564 where: bonds (distance) C4'-P energy: -145.450 bonds (distance) P-C4' energy: -133.984 flat angles C4'-P-C4' energy: -160.435 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -141.578 Dist. restrs. and SS energy: 33.551 (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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1965.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.171118 (E_RNA) where: Base-Base interactions energy: -1323.792 where: short stacking energy: -519.749 Base-Backbone interact. energy: -2.964 local terms energy: -664.415035 where: bonds (distance) C4'-P energy: -143.250 bonds (distance) P-C4' energy: -141.424 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -102.742 tors. eta vs tors. theta energy: -138.333 Dist. restrs. and SS energy: 25.536 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3268.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.865640 (E_RNA) where: Base-Base interactions energy: -2273.687 where: short stacking energy: -936.077 Base-Backbone interact. energy: -0.302 local terms energy: -998.876999 where: bonds (distance) C4'-P energy: -176.254 bonds (distance) P-C4' energy: -173.865 flat angles C4'-P-C4' energy: -213.889 flat angles P-C4'-P energy: -138.644 tors. eta vs tors. theta energy: -296.224 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -3123.689820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.689820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.092710 (E_RNA) where: Base-Base interactions energy: -2139.500 where: short stacking energy: -884.413 Base-Backbone interact. energy: -5.524 local terms energy: -984.068939 where: bonds (distance) C4'-P energy: -165.571 bonds (distance) P-C4' energy: -193.726 flat angles C4'-P-C4' energy: -209.526 flat angles P-C4'-P energy: -138.240 tors. eta vs tors. theta energy: -277.007 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2969.220297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.220297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.775922 (E_RNA) where: Base-Base interactions energy: -2011.189 where: short stacking energy: -814.650 Base-Backbone interact. energy: -3.615 local terms energy: -960.972232 where: bonds (distance) C4'-P energy: -165.065 bonds (distance) P-C4' energy: -178.924 flat angles C4'-P-C4' energy: -213.034 flat angles P-C4'-P energy: -140.000 tors. eta vs tors. theta energy: -263.950 Dist. restrs. and SS energy: 6.556 (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: 419 Temperature: 1.050000 Total energy: -2873.124203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.124203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.535893 (E_RNA) where: Base-Base interactions energy: -1959.921 where: short stacking energy: -830.863 Base-Backbone interact. energy: -2.618 local terms energy: -913.997041 where: bonds (distance) C4'-P energy: -168.323 bonds (distance) P-C4' energy: -166.231 flat angles C4'-P-C4' energy: -187.963 flat angles P-C4'-P energy: -133.550 tors. eta vs tors. theta energy: -257.930 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2747.861234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.861234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.061128 (E_RNA) where: Base-Base interactions energy: -1901.515 where: short stacking energy: -745.540 Base-Backbone interact. energy: -2.336 local terms energy: -852.209578 where: bonds (distance) C4'-P energy: -151.172 bonds (distance) P-C4' energy: -154.303 flat angles C4'-P-C4' energy: -188.664 flat angles P-C4'-P energy: -119.197 tors. eta vs tors. theta energy: -238.875 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2582.801797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.801797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.115959 (E_RNA) where: Base-Base interactions energy: -1796.722 where: short stacking energy: -726.866 Base-Backbone interact. energy: 6.842 local terms energy: -796.236029 where: bonds (distance) C4'-P energy: -139.828 bonds (distance) P-C4' energy: -131.268 flat angles C4'-P-C4' energy: -178.808 flat angles P-C4'-P energy: -110.926 tors. eta vs tors. theta energy: -235.407 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2432.732966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.732966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.424367 (E_RNA) where: Base-Base interactions energy: -1654.056 where: short stacking energy: -662.992 Base-Backbone interact. energy: -0.706 local terms energy: -782.662192 where: bonds (distance) C4'-P energy: -161.244 bonds (distance) P-C4' energy: -169.094 flat angles C4'-P-C4' energy: -175.034 flat angles P-C4'-P energy: -102.773 tors. eta vs tors. theta energy: -174.517 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2144.387480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.387480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.251937 (E_RNA) where: Base-Base interactions energy: -1470.237 where: short stacking energy: -589.241 Base-Backbone interact. energy: 1.205 local terms energy: -692.219638 where: bonds (distance) C4'-P energy: -129.170 bonds (distance) P-C4' energy: -135.169 flat angles C4'-P-C4' energy: -147.409 flat angles P-C4'-P energy: -110.256 tors. eta vs tors. theta energy: -170.215 Dist. restrs. and SS energy: 16.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2125.203613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.203613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.197944 (E_RNA) where: Base-Base interactions energy: -1453.762 where: short stacking energy: -563.513 Base-Backbone interact. energy: 3.528 local terms energy: -688.963720 where: bonds (distance) C4'-P energy: -153.992 bonds (distance) P-C4' energy: -152.607 flat angles C4'-P-C4' energy: -149.025 flat angles P-C4'-P energy: -93.644 tors. eta vs tors. theta energy: -139.695 Dist. restrs. and SS energy: 13.994 (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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1978.550378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.550378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.202053 (E_RNA) where: Base-Base interactions energy: -1405.046 where: short stacking energy: -558.054 Base-Backbone interact. energy: -0.363 local terms energy: -592.792325 where: bonds (distance) C4'-P energy: -122.947 bonds (distance) P-C4' energy: -143.385 flat angles C4'-P-C4' energy: -111.706 flat angles P-C4'-P energy: -76.946 tors. eta vs tors. theta energy: -137.809 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -3280.974644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.974644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3284.756643 (E_RNA) where: Base-Base interactions energy: -2284.435 where: short stacking energy: -929.002 Base-Backbone interact. energy: -6.159 local terms energy: -994.162133 where: bonds (distance) C4'-P energy: -180.294 bonds (distance) P-C4' energy: -173.455 flat angles C4'-P-C4' energy: -210.955 flat angles P-C4'-P energy: -139.204 tors. eta vs tors. theta energy: -290.254 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: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -3109.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.750917 (E_RNA) where: Base-Base interactions energy: -2132.181 where: short stacking energy: -888.481 Base-Backbone interact. energy: -0.289 local terms energy: -981.280170 where: bonds (distance) C4'-P energy: -171.570 bonds (distance) P-C4' energy: -189.074 flat angles C4'-P-C4' energy: -202.147 flat angles P-C4'-P energy: -139.464 tors. eta vs tors. theta energy: -279.025 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2950.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.140112 (E_RNA) where: Base-Base interactions energy: -1988.692 where: short stacking energy: -809.553 Base-Backbone interact. energy: -1.829 local terms energy: -963.619032 where: bonds (distance) C4'-P energy: -187.821 bonds (distance) P-C4' energy: -174.868 flat angles C4'-P-C4' energy: -186.778 flat angles P-C4'-P energy: -148.338 tors. eta vs tors. theta energy: -265.815 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2903.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.664662 (E_RNA) where: Base-Base interactions energy: -1958.667 where: short stacking energy: -825.900 Base-Backbone interact. energy: -4.851 local terms energy: -943.146806 where: bonds (distance) C4'-P energy: -166.794 bonds (distance) P-C4' energy: -170.221 flat angles C4'-P-C4' energy: -196.107 flat angles P-C4'-P energy: -149.831 tors. eta vs tors. theta energy: -260.194 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2724.102313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.102313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.479656 (E_RNA) where: Base-Base interactions energy: -1839.567 where: short stacking energy: -756.575 Base-Backbone interact. energy: -4.569 local terms energy: -887.343459 where: bonds (distance) C4'-P energy: -179.923 bonds (distance) P-C4' energy: -153.139 flat angles C4'-P-C4' energy: -187.040 flat angles P-C4'-P energy: -132.565 tors. eta vs tors. theta energy: -234.676 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2625.752439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.903191 (E_RNA) where: Base-Base interactions energy: -1791.232 where: short stacking energy: -735.433 Base-Backbone interact. energy: 2.763 local terms energy: -841.434445 where: bonds (distance) C4'-P energy: -139.650 bonds (distance) P-C4' energy: -163.945 flat angles C4'-P-C4' energy: -189.407 flat angles P-C4'-P energy: -114.696 tors. eta vs tors. theta energy: -233.736 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2435.588379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.588379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.189952 (E_RNA) where: Base-Base interactions energy: -1647.001 where: short stacking energy: -668.254 Base-Backbone interact. energy: -1.504 local terms energy: -792.684288 where: bonds (distance) C4'-P energy: -159.844 bonds (distance) P-C4' energy: -152.006 flat angles C4'-P-C4' energy: -168.690 flat angles P-C4'-P energy: -108.092 tors. eta vs tors. theta energy: -204.051 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2151.191511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.191511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.399611 (E_RNA) where: Base-Base interactions energy: -1435.042 where: short stacking energy: -589.754 Base-Backbone interact. energy: -1.231 local terms energy: -738.126939 where: bonds (distance) C4'-P energy: -136.074 bonds (distance) P-C4' energy: -153.619 flat angles C4'-P-C4' energy: -168.951 flat angles P-C4'-P energy: -112.750 tors. eta vs tors. theta energy: -166.733 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2100.402070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.402070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.384783 (E_RNA) where: Base-Base interactions energy: -1461.080 where: short stacking energy: -541.379 Base-Backbone interact. energy: -2.664 local terms energy: -656.640713 where: bonds (distance) C4'-P energy: -119.158 bonds (distance) P-C4' energy: -150.974 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -90.058 tors. eta vs tors. theta energy: -136.833 Dist. restrs. and SS energy: 19.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1962.860898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.860898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.904407 (E_RNA) where: Base-Base interactions energy: -1290.900 where: short stacking energy: -516.041 Base-Backbone interact. energy: -2.665 local terms energy: -693.339651 where: bonds (distance) C4'-P energy: -144.013 bonds (distance) P-C4' energy: -157.291 flat angles C4'-P-C4' energy: -158.423 flat angles P-C4'-P energy: -95.442 tors. eta vs tors. theta energy: -138.170 Dist. restrs. and SS energy: 24.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3269.219584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3269.219584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3271.792349 (E_RNA) where: Base-Base interactions energy: -2258.011 where: short stacking energy: -899.995 Base-Backbone interact. energy: -2.819 local terms energy: -1010.962263 where: bonds (distance) C4'-P energy: -179.750 bonds (distance) P-C4' energy: -201.581 flat angles C4'-P-C4' energy: -203.082 flat angles P-C4'-P energy: -142.964 tors. eta vs tors. theta energy: -283.585 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -3118.707526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.707526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.311056 (E_RNA) where: Base-Base interactions energy: -2138.126 where: short stacking energy: -867.630 Base-Backbone interact. energy: -1.976 local terms energy: -984.209325 where: bonds (distance) C4'-P energy: -176.106 bonds (distance) P-C4' energy: -186.555 flat angles C4'-P-C4' energy: -197.726 flat angles P-C4'-P energy: -147.107 tors. eta vs tors. theta energy: -276.715 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2966.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.373822 (E_RNA) where: Base-Base interactions energy: -2034.225 where: short stacking energy: -840.114 Base-Backbone interact. energy: -2.620 local terms energy: -937.528239 where: bonds (distance) C4'-P energy: -177.163 bonds (distance) P-C4' energy: -168.074 flat angles C4'-P-C4' energy: -187.999 flat angles P-C4'-P energy: -125.185 tors. eta vs tors. theta energy: -279.107 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2946.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.706933 (E_RNA) where: Base-Base interactions energy: -2036.051 where: short stacking energy: -820.884 Base-Backbone interact. energy: -0.261 local terms energy: -913.394921 where: bonds (distance) C4'-P energy: -163.394 bonds (distance) P-C4' energy: -173.372 flat angles C4'-P-C4' energy: -182.024 flat angles P-C4'-P energy: -128.154 tors. eta vs tors. theta energy: -266.450 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2708.509065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.509065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.605366 (E_RNA) where: Base-Base interactions energy: -1868.623 where: short stacking energy: -789.358 Base-Backbone interact. energy: 1.476 local terms energy: -851.458129 where: bonds (distance) C4'-P energy: -154.583 bonds (distance) P-C4' energy: -159.687 flat angles C4'-P-C4' energy: -176.185 flat angles P-C4'-P energy: -122.221 tors. eta vs tors. theta energy: -238.782 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2574.352528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.352528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.333345 (E_RNA) where: Base-Base interactions energy: -1757.954 where: short stacking energy: -746.288 Base-Backbone interact. energy: -6.214 local terms energy: -814.165664 where: bonds (distance) C4'-P energy: -147.658 bonds (distance) P-C4' energy: -153.244 flat angles C4'-P-C4' energy: -177.447 flat angles P-C4'-P energy: -115.277 tors. eta vs tors. theta energy: -220.539 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2519.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.662373 (E_RNA) where: Base-Base interactions energy: -1713.058 where: short stacking energy: -700.160 Base-Backbone interact. energy: -1.171 local terms energy: -811.434134 where: bonds (distance) C4'-P energy: -157.988 bonds (distance) P-C4' energy: -152.700 flat angles C4'-P-C4' energy: -173.845 flat angles P-C4'-P energy: -108.584 tors. eta vs tors. theta energy: -218.317 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2234.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.870229 (E_RNA) where: Base-Base interactions energy: -1504.673 where: short stacking energy: -632.635 Base-Backbone interact. energy: 3.653 local terms energy: -752.850774 where: bonds (distance) C4'-P energy: -166.700 bonds (distance) P-C4' energy: -135.501 flat angles C4'-P-C4' energy: -156.378 flat angles P-C4'-P energy: -110.140 tors. eta vs tors. theta energy: -184.131 Dist. restrs. and SS energy: 19.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2114.668944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.955232 (E_RNA) where: Base-Base interactions energy: -1444.871 where: short stacking energy: -565.139 Base-Backbone interact. energy: -2.837 local terms energy: -683.247203 where: bonds (distance) C4'-P energy: -133.730 bonds (distance) P-C4' energy: -139.325 flat angles C4'-P-C4' energy: -149.568 flat angles P-C4'-P energy: -102.513 tors. eta vs tors. theta energy: -158.112 Dist. restrs. and SS energy: 16.286 (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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1955.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.276507 (E_RNA) where: Base-Base interactions energy: -1336.150 where: short stacking energy: -548.707 Base-Backbone interact. energy: -6.597 local terms energy: -648.529755 where: bonds (distance) C4'-P energy: -135.262 bonds (distance) P-C4' energy: -125.013 flat angles C4'-P-C4' energy: -157.797 flat angles P-C4'-P energy: -94.918 tors. eta vs tors. theta energy: -135.539 Dist. restrs. and SS energy: 35.790 (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: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3264.977347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.977347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.155692 (E_RNA) where: Base-Base interactions energy: -2260.841 where: short stacking energy: -925.282 Base-Backbone interact. energy: -0.812 local terms energy: -1006.502510 where: bonds (distance) C4'-P energy: -172.035 bonds (distance) P-C4' energy: -181.577 flat angles C4'-P-C4' energy: -213.009 flat angles P-C4'-P energy: -154.219 tors. eta vs tors. theta energy: -285.662 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -3134.698699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.698699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.940187 (E_RNA) where: Base-Base interactions energy: -2179.724 where: short stacking energy: -884.476 Base-Backbone interact. energy: -1.806 local terms energy: -957.410278 where: bonds (distance) C4'-P energy: -172.303 bonds (distance) P-C4' energy: -171.574 flat angles C4'-P-C4' energy: -193.760 flat angles P-C4'-P energy: -136.853 tors. eta vs tors. theta energy: -282.921 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2987.619524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.619524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.194365 (E_RNA) where: Base-Base interactions energy: -2027.835 where: short stacking energy: -808.043 Base-Backbone interact. energy: -0.135 local terms energy: -963.225037 where: bonds (distance) C4'-P energy: -166.969 bonds (distance) P-C4' energy: -189.482 flat angles C4'-P-C4' energy: -192.270 flat angles P-C4'-P energy: -143.835 tors. eta vs tors. theta energy: -270.668 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2908.039182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.039182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.084848 (E_RNA) where: Base-Base interactions energy: -2009.028 where: short stacking energy: -837.205 Base-Backbone interact. energy: -3.629 local terms energy: -903.427185 where: bonds (distance) C4'-P energy: -154.513 bonds (distance) P-C4' energy: -175.548 flat angles C4'-P-C4' energy: -179.104 flat angles P-C4'-P energy: -129.458 tors. eta vs tors. theta energy: -264.805 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2694.375160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.375160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.226538 (E_RNA) where: Base-Base interactions energy: -1818.422 where: short stacking energy: -765.760 Base-Backbone interact. energy: -2.366 local terms energy: -884.439043 where: bonds (distance) C4'-P energy: -170.215 bonds (distance) P-C4' energy: -157.547 flat angles C4'-P-C4' energy: -197.737 flat angles P-C4'-P energy: -125.568 tors. eta vs tors. theta energy: -233.372 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2528.686228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.686228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.302027 (E_RNA) where: Base-Base interactions energy: -1695.398 where: short stacking energy: -692.373 Base-Backbone interact. energy: -4.770 local terms energy: -832.134075 where: bonds (distance) C4'-P energy: -156.576 bonds (distance) P-C4' energy: -146.663 flat angles C4'-P-C4' energy: -191.202 flat angles P-C4'-P energy: -124.333 tors. eta vs tors. theta energy: -213.360 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2547.011836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.011836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.193566 (E_RNA) where: Base-Base interactions energy: -1749.131 where: short stacking energy: -695.107 Base-Backbone interact. energy: -3.225 local terms energy: -799.837981 where: bonds (distance) C4'-P energy: -137.598 bonds (distance) P-C4' energy: -164.242 flat angles C4'-P-C4' energy: -182.310 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -212.358 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2254.666204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.666204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.882566 (E_RNA) where: Base-Base interactions energy: -1532.905 where: short stacking energy: -628.759 Base-Backbone interact. energy: -5.292 local terms energy: -732.685163 where: bonds (distance) C4'-P energy: -136.371 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -164.250 flat angles P-C4'-P energy: -117.636 tors. eta vs tors. theta energy: -168.677 Dist. restrs. and SS energy: 16.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2107.804297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.804297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.751810 (E_RNA) where: Base-Base interactions energy: -1405.351 where: short stacking energy: -559.717 Base-Backbone interact. energy: -0.866 local terms energy: -729.534973 where: bonds (distance) C4'-P energy: -136.970 bonds (distance) P-C4' energy: -151.989 flat angles C4'-P-C4' energy: -157.482 flat angles P-C4'-P energy: -109.842 tors. eta vs tors. theta energy: -173.252 Dist. restrs. and SS energy: 27.948 (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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1998.692526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.692526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.152053 (E_RNA) where: Base-Base interactions energy: -1315.171 where: short stacking energy: -568.856 Base-Backbone interact. energy: 2.359 local terms energy: -711.340328 where: bonds (distance) C4'-P energy: -152.004 bonds (distance) P-C4' energy: -136.793 flat angles C4'-P-C4' energy: -164.811 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -164.151 Dist. restrs. and SS energy: 25.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -3283.410866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3287.266038 (E_RNA) where: Base-Base interactions energy: -2295.418 where: short stacking energy: -952.030 Base-Backbone interact. energy: -5.360 local terms energy: -986.488274 where: bonds (distance) C4'-P energy: -180.735 bonds (distance) P-C4' energy: -178.225 flat angles C4'-P-C4' energy: -194.330 flat angles P-C4'-P energy: -144.901 tors. eta vs tors. theta energy: -288.297 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -3144.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.739285 (E_RNA) where: Base-Base interactions energy: -2168.661 where: short stacking energy: -868.962 Base-Backbone interact. energy: -2.237 local terms energy: -977.841800 where: bonds (distance) C4'-P energy: -183.192 bonds (distance) P-C4' energy: -174.259 flat angles C4'-P-C4' energy: -206.177 flat angles P-C4'-P energy: -137.862 tors. eta vs tors. theta energy: -276.352 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2982.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.057458 (E_RNA) where: Base-Base interactions energy: -2070.300 where: short stacking energy: -815.446 Base-Backbone interact. energy: -3.033 local terms energy: -914.724201 where: bonds (distance) C4'-P energy: -160.236 bonds (distance) P-C4' energy: -180.139 flat angles C4'-P-C4' energy: -183.367 flat angles P-C4'-P energy: -127.025 tors. eta vs tors. theta energy: -263.957 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2880.454225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.454225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.044792 (E_RNA) where: Base-Base interactions energy: -1995.416 where: short stacking energy: -867.733 Base-Backbone interact. energy: 0.083 local terms energy: -888.712075 where: bonds (distance) C4'-P energy: -154.935 bonds (distance) P-C4' energy: -161.348 flat angles C4'-P-C4' energy: -194.651 flat angles P-C4'-P energy: -120.471 tors. eta vs tors. theta energy: -257.307 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2667.171129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.171129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.352647 (E_RNA) where: Base-Base interactions energy: -1821.784 where: short stacking energy: -755.872 Base-Backbone interact. energy: -6.477 local terms energy: -845.091986 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -179.935 flat angles C4'-P-C4' energy: -174.996 flat angles P-C4'-P energy: -118.771 tors. eta vs tors. theta energy: -226.284 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2581.936918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.936918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.629102 (E_RNA) where: Base-Base interactions energy: -1775.208 where: short stacking energy: -747.699 Base-Backbone interact. energy: 0.710 local terms energy: -810.131360 where: bonds (distance) C4'-P energy: -136.128 bonds (distance) P-C4' energy: -137.250 flat angles C4'-P-C4' energy: -180.480 flat angles P-C4'-P energy: -117.665 tors. eta vs tors. theta energy: -238.608 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2450.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.183202 (E_RNA) where: Base-Base interactions energy: -1641.992 where: short stacking energy: -669.929 Base-Backbone interact. energy: -4.480 local terms energy: -811.711199 where: bonds (distance) C4'-P energy: -142.168 bonds (distance) P-C4' energy: -149.108 flat angles C4'-P-C4' energy: -177.022 flat angles P-C4'-P energy: -124.295 tors. eta vs tors. theta energy: -219.119 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2216.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.612785 (E_RNA) where: Base-Base interactions energy: -1505.468 where: short stacking energy: -597.838 Base-Backbone interact. energy: 4.939 local terms energy: -736.084353 where: bonds (distance) C4'-P energy: -158.589 bonds (distance) P-C4' energy: -151.358 flat angles C4'-P-C4' energy: -164.934 flat angles P-C4'-P energy: -97.002 tors. eta vs tors. theta energy: -164.201 Dist. restrs. and SS energy: 19.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2132.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.041166 (E_RNA) where: Base-Base interactions energy: -1455.411 where: short stacking energy: -561.133 Base-Backbone interact. energy: 0.875 local terms energy: -702.505605 where: bonds (distance) C4'-P energy: -138.924 bonds (distance) P-C4' energy: -118.369 flat angles C4'-P-C4' energy: -171.907 flat angles P-C4'-P energy: -113.016 tors. eta vs tors. theta energy: -160.289 Dist. restrs. and SS energy: 24.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -2058.681419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.681419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.652541 (E_RNA) where: Base-Base interactions energy: -1373.890 where: short stacking energy: -565.057 Base-Backbone interact. energy: 7.705 local terms energy: -727.466854 where: bonds (distance) C4'-P energy: -155.042 bonds (distance) P-C4' energy: -138.667 flat angles C4'-P-C4' energy: -159.896 flat angles P-C4'-P energy: -93.584 tors. eta vs tors. theta energy: -180.278 Dist. restrs. and SS energy: 34.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3286.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3286.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3289.661105 (E_RNA) where: Base-Base interactions energy: -2279.751 where: short stacking energy: -919.615 Base-Backbone interact. energy: -1.370 local terms energy: -1008.540543 where: bonds (distance) C4'-P energy: -178.752 bonds (distance) P-C4' energy: -195.142 flat angles C4'-P-C4' energy: -208.361 flat angles P-C4'-P energy: -135.069 tors. eta vs tors. theta energy: -291.217 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -3129.651259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.651259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.237717 (E_RNA) where: Base-Base interactions energy: -2147.153 where: short stacking energy: -876.571 Base-Backbone interact. energy: -3.166 local terms energy: -985.918920 where: bonds (distance) C4'-P energy: -184.791 bonds (distance) P-C4' energy: -185.664 flat angles C4'-P-C4' energy: -203.727 flat angles P-C4'-P energy: -133.723 tors. eta vs tors. theta energy: -278.014 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2972.564463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.564463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.274584 (E_RNA) where: Base-Base interactions energy: -2050.406 where: short stacking energy: -845.071 Base-Backbone interact. energy: -0.370 local terms energy: -927.498767 where: bonds (distance) C4'-P energy: -169.619 bonds (distance) P-C4' energy: -182.727 flat angles C4'-P-C4' energy: -193.238 flat angles P-C4'-P energy: -117.706 tors. eta vs tors. theta energy: -264.209 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2940.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.618575 (E_RNA) where: Base-Base interactions energy: -2015.888 where: short stacking energy: -842.001 Base-Backbone interact. energy: -3.065 local terms energy: -925.666249 where: bonds (distance) C4'-P energy: -167.261 bonds (distance) P-C4' energy: -168.530 flat angles C4'-P-C4' energy: -206.587 flat angles P-C4'-P energy: -118.656 tors. eta vs tors. theta energy: -264.633 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2714.309282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.309282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.542816 (E_RNA) where: Base-Base interactions energy: -1877.071 where: short stacking energy: -761.983 Base-Backbone interact. energy: 1.279 local terms energy: -845.750808 where: bonds (distance) C4'-P energy: -135.406 bonds (distance) P-C4' energy: -158.820 flat angles C4'-P-C4' energy: -193.219 flat angles P-C4'-P energy: -126.881 tors. eta vs tors. theta energy: -231.425 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2629.974128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.974128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.627153 (E_RNA) where: Base-Base interactions energy: -1782.586 where: short stacking energy: -723.866 Base-Backbone interact. energy: -3.932 local terms energy: -847.108645 where: bonds (distance) C4'-P energy: -146.211 bonds (distance) P-C4' energy: -163.245 flat angles C4'-P-C4' energy: -181.375 flat angles P-C4'-P energy: -125.523 tors. eta vs tors. theta energy: -230.754 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2440.147649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.147649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.172892 (E_RNA) where: Base-Base interactions energy: -1660.814 where: short stacking energy: -689.148 Base-Backbone interact. energy: -3.938 local terms energy: -786.420072 where: bonds (distance) C4'-P energy: -150.846 bonds (distance) P-C4' energy: -157.348 flat angles C4'-P-C4' energy: -158.109 flat angles P-C4'-P energy: -115.564 tors. eta vs tors. theta energy: -204.553 Dist. restrs. and SS energy: 11.025 (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: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2249.382019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.382019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.708009 (E_RNA) where: Base-Base interactions energy: -1526.100 where: short stacking energy: -621.293 Base-Backbone interact. energy: 5.041 local terms energy: -747.649286 where: bonds (distance) C4'-P energy: -140.653 bonds (distance) P-C4' energy: -153.392 flat angles C4'-P-C4' energy: -173.753 flat angles P-C4'-P energy: -108.246 tors. eta vs tors. theta energy: -171.605 Dist. restrs. and SS energy: 19.326 (S_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: 424 Temperature: 1.300000 Total energy: -2100.352766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.352766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.046508 (E_RNA) where: Base-Base interactions energy: -1400.122 where: short stacking energy: -558.021 Base-Backbone interact. energy: 5.271 local terms energy: -732.195405 where: bonds (distance) C4'-P energy: -140.310 bonds (distance) P-C4' energy: -163.459 flat angles C4'-P-C4' energy: -167.096 flat angles P-C4'-P energy: -108.541 tors. eta vs tors. theta energy: -152.790 Dist. restrs. and SS energy: 26.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2001.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.806532 (E_RNA) where: Base-Base interactions energy: -1368.555 where: short stacking energy: -552.487 Base-Backbone interact. energy: -4.515 local terms energy: -662.736493 where: bonds (distance) C4'-P energy: -127.860 bonds (distance) P-C4' energy: -154.259 flat angles C4'-P-C4' energy: -136.040 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -163.666 Dist. restrs. and SS energy: 34.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3247.627913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.627913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3250.577547 (E_RNA) where: Base-Base interactions energy: -2288.193 where: short stacking energy: -955.630 Base-Backbone interact. energy: 3.201 local terms energy: -965.585372 where: bonds (distance) C4'-P energy: -173.901 bonds (distance) P-C4' energy: -159.572 flat angles C4'-P-C4' energy: -209.338 flat angles P-C4'-P energy: -134.703 tors. eta vs tors. theta energy: -288.071 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -3128.433713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.433713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.067988 (E_RNA) where: Base-Base interactions energy: -2148.657 where: short stacking energy: -850.995 Base-Backbone interact. energy: 7.316 local terms energy: -990.726654 where: bonds (distance) C4'-P energy: -177.471 bonds (distance) P-C4' energy: -196.054 flat angles C4'-P-C4' energy: -205.399 flat angles P-C4'-P energy: -135.967 tors. eta vs tors. theta energy: -275.837 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -3006.623369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.623369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.019834 (E_RNA) where: Base-Base interactions energy: -2070.911 where: short stacking energy: -880.500 Base-Backbone interact. energy: 1.885 local terms energy: -942.993937 where: bonds (distance) C4'-P energy: -174.245 bonds (distance) P-C4' energy: -174.636 flat angles C4'-P-C4' energy: -178.269 flat angles P-C4'-P energy: -142.430 tors. eta vs tors. theta energy: -273.414 Dist. restrs. and SS energy: 5.396 (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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2954.638332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.638332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.209823 (E_RNA) where: Base-Base interactions energy: -2048.262 where: short stacking energy: -875.675 Base-Backbone interact. energy: -3.617 local terms energy: -906.330692 where: bonds (distance) C4'-P energy: -151.136 bonds (distance) P-C4' energy: -154.333 flat angles C4'-P-C4' energy: -185.264 flat angles P-C4'-P energy: -140.831 tors. eta vs tors. theta energy: -274.767 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2728.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.170397 (E_RNA) where: Base-Base interactions energy: -1884.014 where: short stacking energy: -774.515 Base-Backbone interact. energy: 4.582 local terms energy: -858.738645 where: bonds (distance) C4'-P energy: -144.117 bonds (distance) P-C4' energy: -154.013 flat angles C4'-P-C4' energy: -175.783 flat angles P-C4'-P energy: -122.333 tors. eta vs tors. theta energy: -262.492 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2594.131951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.131951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.886358 (E_RNA) where: Base-Base interactions energy: -1755.752 where: short stacking energy: -711.586 Base-Backbone interact. energy: 0.393 local terms energy: -843.527639 where: bonds (distance) C4'-P energy: -151.967 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -202.433 flat angles P-C4'-P energy: -124.519 tors. eta vs tors. theta energy: -218.562 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2440.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.891661 (E_RNA) where: Base-Base interactions energy: -1620.387 where: short stacking energy: -684.501 Base-Backbone interact. energy: -6.674 local terms energy: -817.830555 where: bonds (distance) C4'-P energy: -146.497 bonds (distance) P-C4' energy: -178.178 flat angles C4'-P-C4' energy: -173.611 flat angles P-C4'-P energy: -123.874 tors. eta vs tors. theta energy: -195.671 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2218.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.757527 (E_RNA) where: Base-Base interactions energy: -1540.908 where: short stacking energy: -604.066 Base-Backbone interact. energy: 2.269 local terms energy: -703.118323 where: bonds (distance) C4'-P energy: -148.360 bonds (distance) P-C4' energy: -151.624 flat angles C4'-P-C4' energy: -150.492 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -156.128 Dist. restrs. and SS energy: 22.903 (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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2062.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.344095 (E_RNA) where: Base-Base interactions energy: -1380.374 where: short stacking energy: -531.763 Base-Backbone interact. energy: -2.223 local terms energy: -705.746389 where: bonds (distance) C4'-P energy: -152.008 bonds (distance) P-C4' energy: -156.846 flat angles C4'-P-C4' energy: -137.423 flat angles P-C4'-P energy: -108.027 tors. eta vs tors. theta energy: -151.443 Dist. restrs. and SS energy: 26.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2038.500224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.500224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.643953 (E_RNA) where: Base-Base interactions energy: -1411.274 where: short stacking energy: -566.436 Base-Backbone interact. energy: 6.117 local terms energy: -655.486407 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -153.913 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -83.762 tors. eta vs tors. theta energy: -153.688 Dist. restrs. and SS energy: 22.144 (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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3287.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3291.588146 (E_RNA) where: Base-Base interactions energy: -2293.715 where: short stacking energy: -915.038 Base-Backbone interact. energy: -3.589 local terms energy: -994.283616 where: bonds (distance) C4'-P energy: -187.481 bonds (distance) P-C4' energy: -167.297 flat angles C4'-P-C4' energy: -204.090 flat angles P-C4'-P energy: -145.739 tors. eta vs tors. theta energy: -289.677 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -3161.838628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.201225 (E_RNA) where: Base-Base interactions energy: -2198.563 where: short stacking energy: -901.950 Base-Backbone interact. energy: -0.390 local terms energy: -966.247896 where: bonds (distance) C4'-P energy: -158.140 bonds (distance) P-C4' energy: -177.462 flat angles C4'-P-C4' energy: -204.561 flat angles P-C4'-P energy: -146.120 tors. eta vs tors. theta energy: -279.966 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -3011.167212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.167212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.849054 (E_RNA) where: Base-Base interactions energy: -2092.650 where: short stacking energy: -845.174 Base-Backbone interact. energy: -2.052 local terms energy: -922.146983 where: bonds (distance) C4'-P energy: -173.657 bonds (distance) P-C4' energy: -169.514 flat angles C4'-P-C4' energy: -181.965 flat angles P-C4'-P energy: -128.098 tors. eta vs tors. theta energy: -268.912 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2926.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.966686 (E_RNA) where: Base-Base interactions energy: -2007.172 where: short stacking energy: -821.880 Base-Backbone interact. energy: -1.644 local terms energy: -923.150677 where: bonds (distance) C4'-P energy: -172.627 bonds (distance) P-C4' energy: -174.797 flat angles C4'-P-C4' energy: -188.747 flat angles P-C4'-P energy: -124.369 tors. eta vs tors. theta energy: -262.611 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2714.580332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.580332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.000076 (E_RNA) where: Base-Base interactions energy: -1848.346 where: short stacking energy: -761.875 Base-Backbone interact. energy: 5.846 local terms energy: -880.500414 where: bonds (distance) C4'-P energy: -178.411 bonds (distance) P-C4' energy: -158.550 flat angles C4'-P-C4' energy: -187.110 flat angles P-C4'-P energy: -126.667 tors. eta vs tors. theta energy: -229.762 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2644.668787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.668787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.813005 (E_RNA) where: Base-Base interactions energy: -1791.511 where: short stacking energy: -746.462 Base-Backbone interact. energy: -1.372 local terms energy: -855.930232 where: bonds (distance) C4'-P energy: -159.557 bonds (distance) P-C4' energy: -157.420 flat angles C4'-P-C4' energy: -177.618 flat angles P-C4'-P energy: -134.866 tors. eta vs tors. theta energy: -226.470 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2398.474690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.474690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.537595 (E_RNA) where: Base-Base interactions energy: -1652.054 where: short stacking energy: -674.950 Base-Backbone interact. energy: -8.138 local terms energy: -745.346187 where: bonds (distance) C4'-P energy: -141.281 bonds (distance) P-C4' energy: -160.374 flat angles C4'-P-C4' energy: -163.644 flat angles P-C4'-P energy: -84.845 tors. eta vs tors. theta energy: -195.202 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2185.556774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.556774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.524018 (E_RNA) where: Base-Base interactions energy: -1479.865 where: short stacking energy: -580.411 Base-Backbone interact. energy: 4.673 local terms energy: -732.332466 where: bonds (distance) C4'-P energy: -135.011 bonds (distance) P-C4' energy: -161.211 flat angles C4'-P-C4' energy: -163.293 flat angles P-C4'-P energy: -115.246 tors. eta vs tors. theta energy: -157.570 Dist. restrs. and SS energy: 21.967 (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: 426 Temperature: 1.300000 Total energy: -2055.929188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.929188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.037426 (E_RNA) where: Base-Base interactions energy: -1397.869 where: short stacking energy: -556.135 Base-Backbone interact. energy: -4.012 local terms energy: -671.156483 where: bonds (distance) C4'-P energy: -118.312 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -144.872 flat angles P-C4'-P energy: -113.212 tors. eta vs tors. theta energy: -154.243 Dist. restrs. and SS energy: 17.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2090.558019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.558019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.252552 (E_RNA) where: Base-Base interactions energy: -1460.427 where: short stacking energy: -596.485 Base-Backbone interact. energy: 1.230 local terms energy: -648.056025 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -141.313 flat angles C4'-P-C4' energy: -138.961 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -170.524 Dist. restrs. and SS energy: 16.695 (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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3256.177249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.177249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.805127 (E_RNA) where: Base-Base interactions energy: -2232.779 where: short stacking energy: -900.502 Base-Backbone interact. energy: -4.229 local terms energy: -1021.797420 where: bonds (distance) C4'-P energy: -183.262 bonds (distance) P-C4' energy: -185.636 flat angles C4'-P-C4' energy: -218.295 flat angles P-C4'-P energy: -144.364 tors. eta vs tors. theta energy: -290.241 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -3159.187295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.187295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.236133 (E_RNA) where: Base-Base interactions energy: -2182.423 where: short stacking energy: -874.127 Base-Backbone interact. energy: -1.221 local terms energy: -979.592007 where: bonds (distance) C4'-P energy: -185.135 bonds (distance) P-C4' energy: -182.372 flat angles C4'-P-C4' energy: -200.410 flat angles P-C4'-P energy: -123.130 tors. eta vs tors. theta energy: -288.546 Dist. restrs. and SS energy: 4.049 (S_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: 427 Temperature: 1.000000 Total energy: -2998.982322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.622017 (E_RNA) where: Base-Base interactions energy: -2046.548 where: short stacking energy: -832.931 Base-Backbone interact. energy: -1.362 local terms energy: -956.712443 where: bonds (distance) C4'-P energy: -175.045 bonds (distance) P-C4' energy: -182.837 flat angles C4'-P-C4' energy: -185.256 flat angles P-C4'-P energy: -149.132 tors. eta vs tors. theta energy: -264.443 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2958.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.765784 (E_RNA) where: Base-Base interactions energy: -2050.072 where: short stacking energy: -849.974 Base-Backbone interact. energy: 0.120 local terms energy: -913.813855 where: bonds (distance) C4'-P energy: -168.069 bonds (distance) P-C4' energy: -186.982 flat angles C4'-P-C4' energy: -181.125 flat angles P-C4'-P energy: -125.377 tors. eta vs tors. theta energy: -252.260 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2721.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.780910 (E_RNA) where: Base-Base interactions energy: -1876.341 where: short stacking energy: -752.832 Base-Backbone interact. energy: -1.783 local terms energy: -854.656822 where: bonds (distance) C4'-P energy: -156.682 bonds (distance) P-C4' energy: -170.588 flat angles C4'-P-C4' energy: -175.353 flat angles P-C4'-P energy: -120.363 tors. eta vs tors. theta energy: -231.671 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2607.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.314303 (E_RNA) where: Base-Base interactions energy: -1787.309 where: short stacking energy: -735.308 Base-Backbone interact. energy: -0.072 local terms energy: -827.933534 where: bonds (distance) C4'-P energy: -167.646 bonds (distance) P-C4' energy: -162.480 flat angles C4'-P-C4' energy: -168.453 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -221.851 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: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2385.561369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.561369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.835624 (E_RNA) where: Base-Base interactions energy: -1616.343 where: short stacking energy: -669.109 Base-Backbone interact. energy: -2.375 local terms energy: -770.117454 where: bonds (distance) C4'-P energy: -135.477 bonds (distance) P-C4' energy: -162.764 flat angles C4'-P-C4' energy: -165.899 flat angles P-C4'-P energy: -112.903 tors. eta vs tors. theta energy: -193.074 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2196.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.148835 (E_RNA) where: Base-Base interactions energy: -1443.682 where: short stacking energy: -582.086 Base-Backbone interact. energy: -4.026 local terms energy: -764.441249 where: bonds (distance) C4'-P energy: -177.327 bonds (distance) P-C4' energy: -142.611 flat angles C4'-P-C4' energy: -160.242 flat angles P-C4'-P energy: -116.094 tors. eta vs tors. theta energy: -168.167 Dist. restrs. and SS energy: 15.934 (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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2059.866312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.866312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.998397 (E_RNA) where: Base-Base interactions energy: -1386.396 where: short stacking energy: -557.845 Base-Backbone interact. energy: 1.564 local terms energy: -693.166138 where: bonds (distance) C4'-P energy: -143.544 bonds (distance) P-C4' energy: -152.850 flat angles C4'-P-C4' energy: -160.612 flat angles P-C4'-P energy: -84.578 tors. eta vs tors. theta energy: -151.582 Dist. restrs. and SS energy: 18.132 (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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2045.305136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.305136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.732347 (E_RNA) where: Base-Base interactions energy: -1409.550 where: short stacking energy: -580.499 Base-Backbone interact. energy: 2.186 local terms energy: -658.367889 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -140.486 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -163.790 Dist. restrs. and SS energy: 20.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3286.715534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3286.715534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.546113 (E_RNA) where: Base-Base interactions energy: -2292.856 where: short stacking energy: -947.620 Base-Backbone interact. energy: 2.689 local terms energy: -998.378809 where: bonds (distance) C4'-P energy: -191.109 bonds (distance) P-C4' energy: -169.710 flat angles C4'-P-C4' energy: -203.368 flat angles P-C4'-P energy: -136.334 tors. eta vs tors. theta energy: -297.858 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -3172.194743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.194743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.561024 (E_RNA) where: Base-Base interactions energy: -2178.262 where: short stacking energy: -894.876 Base-Backbone interact. energy: 1.303 local terms energy: -999.602103 where: bonds (distance) C4'-P energy: -183.596 bonds (distance) P-C4' energy: -176.945 flat angles C4'-P-C4' energy: -211.756 flat angles P-C4'-P energy: -146.812 tors. eta vs tors. theta energy: -280.492 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2983.255634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.255634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.255064 (E_RNA) where: Base-Base interactions energy: -2075.762 where: short stacking energy: -826.279 Base-Backbone interact. energy: -1.110 local terms energy: -912.383492 where: bonds (distance) C4'-P energy: -157.030 bonds (distance) P-C4' energy: -177.001 flat angles C4'-P-C4' energy: -188.204 flat angles P-C4'-P energy: -126.074 tors. eta vs tors. theta energy: -264.075 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2921.069521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.069521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.442372 (E_RNA) where: Base-Base interactions energy: -2028.370 where: short stacking energy: -820.413 Base-Backbone interact. energy: -4.465 local terms energy: -891.606922 where: bonds (distance) C4'-P energy: -147.288 bonds (distance) P-C4' energy: -162.295 flat angles C4'-P-C4' energy: -197.798 flat angles P-C4'-P energy: -121.315 tors. eta vs tors. theta energy: -262.910 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2769.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.208804 (E_RNA) where: Base-Base interactions energy: -1917.995 where: short stacking energy: -787.970 Base-Backbone interact. energy: -0.032 local terms energy: -861.182134 where: bonds (distance) C4'-P energy: -165.232 bonds (distance) P-C4' energy: -146.744 flat angles C4'-P-C4' energy: -177.653 flat angles P-C4'-P energy: -129.825 tors. eta vs tors. theta energy: -241.728 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2606.466908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.466908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.602312 (E_RNA) where: Base-Base interactions energy: -1779.525 where: short stacking energy: -721.765 Base-Backbone interact. energy: -1.843 local terms energy: -828.234456 where: bonds (distance) C4'-P energy: -145.118 bonds (distance) P-C4' energy: -163.092 flat angles C4'-P-C4' energy: -177.851 flat angles P-C4'-P energy: -117.193 tors. eta vs tors. theta energy: -224.980 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2426.557458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.557458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.535207 (E_RNA) where: Base-Base interactions energy: -1685.845 where: short stacking energy: -651.036 Base-Backbone interact. energy: -2.794 local terms energy: -741.896189 where: bonds (distance) C4'-P energy: -150.263 bonds (distance) P-C4' energy: -151.491 flat angles C4'-P-C4' energy: -167.904 flat angles P-C4'-P energy: -90.378 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2245.090339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.090339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.258374 (E_RNA) where: Base-Base interactions energy: -1568.730 where: short stacking energy: -643.666 Base-Backbone interact. energy: 4.472 local terms energy: -692.001233 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -125.876 flat angles C4'-P-C4' energy: -155.441 flat angles P-C4'-P energy: -88.198 tors. eta vs tors. theta energy: -189.548 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2186.358993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.358993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.283004 (E_RNA) where: Base-Base interactions energy: -1475.790 where: short stacking energy: -597.510 Base-Backbone interact. energy: -0.785 local terms energy: -725.707512 where: bonds (distance) C4'-P energy: -134.584 bonds (distance) P-C4' energy: -141.834 flat angles C4'-P-C4' energy: -164.878 flat angles P-C4'-P energy: -104.641 tors. eta vs tors. theta energy: -179.772 Dist. restrs. and SS energy: 15.924 (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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1913.472633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.472633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.407659 (E_RNA) where: Base-Base interactions energy: -1332.209 where: short stacking energy: -537.886 Base-Backbone interact. energy: 6.798 local terms energy: -614.996371 where: bonds (distance) C4'-P energy: -130.160 bonds (distance) P-C4' energy: -131.651 flat angles C4'-P-C4' energy: -116.663 flat angles P-C4'-P energy: -89.401 tors. eta vs tors. theta energy: -147.121 Dist. restrs. and SS energy: 26.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3277.110720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.110720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.568836 (E_RNA) where: Base-Base interactions energy: -2262.057 where: short stacking energy: -943.690 Base-Backbone interact. energy: -3.704 local terms energy: -1013.807701 where: bonds (distance) C4'-P energy: -186.962 bonds (distance) P-C4' energy: -191.555 flat angles C4'-P-C4' energy: -210.544 flat angles P-C4'-P energy: -135.890 tors. eta vs tors. theta energy: -288.855 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -3206.533515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.533515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.228570 (E_RNA) where: Base-Base interactions energy: -2201.031 where: short stacking energy: -917.988 Base-Backbone interact. energy: -4.372 local terms energy: -1004.825800 where: bonds (distance) C4'-P energy: -183.341 bonds (distance) P-C4' energy: -188.890 flat angles C4'-P-C4' energy: -201.498 flat angles P-C4'-P energy: -144.321 tors. eta vs tors. theta energy: -286.775 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -3000.155646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.155646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.515765 (E_RNA) where: Base-Base interactions energy: -2087.322 where: short stacking energy: -835.141 Base-Backbone interact. energy: -3.790 local terms energy: -913.403732 where: bonds (distance) C4'-P energy: -168.186 bonds (distance) P-C4' energy: -153.424 flat angles C4'-P-C4' energy: -197.686 flat angles P-C4'-P energy: -127.868 tors. eta vs tors. theta energy: -266.239 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2947.768334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.768334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.399093 (E_RNA) where: Base-Base interactions energy: -2003.678 where: short stacking energy: -833.376 Base-Backbone interact. energy: -4.329 local terms energy: -944.391979 where: bonds (distance) C4'-P energy: -168.026 bonds (distance) P-C4' energy: -178.660 flat angles C4'-P-C4' energy: -195.203 flat angles P-C4'-P energy: -131.334 tors. eta vs tors. theta energy: -271.169 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2751.914319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.914319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.254924 (E_RNA) where: Base-Base interactions energy: -1889.446 where: short stacking energy: -805.567 Base-Backbone interact. energy: 4.663 local terms energy: -876.472438 where: bonds (distance) C4'-P energy: -160.769 bonds (distance) P-C4' energy: -166.565 flat angles C4'-P-C4' energy: -192.401 flat angles P-C4'-P energy: -110.461 tors. eta vs tors. theta energy: -246.277 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2601.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.913194 (E_RNA) where: Base-Base interactions energy: -1768.392 where: short stacking energy: -729.161 Base-Backbone interact. energy: -0.611 local terms energy: -838.910507 where: bonds (distance) C4'-P energy: -165.111 bonds (distance) P-C4' energy: -147.252 flat angles C4'-P-C4' energy: -179.731 flat angles P-C4'-P energy: -129.073 tors. eta vs tors. theta energy: -217.744 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2407.754867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.754867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.712065 (E_RNA) where: Base-Base interactions energy: -1597.123 where: short stacking energy: -636.146 Base-Backbone interact. energy: -0.979 local terms energy: -815.609382 where: bonds (distance) C4'-P energy: -136.296 bonds (distance) P-C4' energy: -171.679 flat angles C4'-P-C4' energy: -175.449 flat angles P-C4'-P energy: -122.182 tors. eta vs tors. theta energy: -210.004 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2238.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.146049 (E_RNA) where: Base-Base interactions energy: -1512.536 where: short stacking energy: -621.304 Base-Backbone interact. energy: -1.617 local terms energy: -742.993794 where: bonds (distance) C4'-P energy: -161.800 bonds (distance) P-C4' energy: -140.367 flat angles C4'-P-C4' energy: -167.868 flat angles P-C4'-P energy: -89.141 tors. eta vs tors. theta energy: -183.817 Dist. restrs. and SS energy: 19.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2143.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.259576 (E_RNA) where: Base-Base interactions energy: -1438.909 where: short stacking energy: -583.222 Base-Backbone interact. energy: -5.175 local terms energy: -716.174960 where: bonds (distance) C4'-P energy: -136.637 bonds (distance) P-C4' energy: -135.921 flat angles C4'-P-C4' energy: -161.717 flat angles P-C4'-P energy: -108.529 tors. eta vs tors. theta energy: -173.370 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1942.021113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.021113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.066484 (E_RNA) where: Base-Base interactions energy: -1322.237 where: short stacking energy: -523.258 Base-Backbone interact. energy: 3.772 local terms energy: -644.600953 where: bonds (distance) C4'-P energy: -126.530 bonds (distance) P-C4' energy: -152.095 flat angles C4'-P-C4' energy: -151.453 flat angles P-C4'-P energy: -83.083 tors. eta vs tors. theta energy: -131.441 Dist. restrs. and SS energy: 21.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3309.711202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.711202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3311.280231 (E_RNA) where: Base-Base interactions energy: -2307.829 where: short stacking energy: -950.384 Base-Backbone interact. energy: -4.797 local terms energy: -998.654444 where: bonds (distance) C4'-P energy: -173.705 bonds (distance) P-C4' energy: -171.576 flat angles C4'-P-C4' energy: -217.019 flat angles P-C4'-P energy: -139.250 tors. eta vs tors. theta energy: -297.104 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -3158.305091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.305091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.675243 (E_RNA) where: Base-Base interactions energy: -2156.923 where: short stacking energy: -885.312 Base-Backbone interact. energy: 5.912 local terms energy: -1010.664892 where: bonds (distance) C4'-P energy: -182.696 bonds (distance) P-C4' energy: -191.508 flat angles C4'-P-C4' energy: -212.244 flat angles P-C4'-P energy: -139.714 tors. eta vs tors. theta energy: -284.503 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -3003.666444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.666444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.523990 (E_RNA) where: Base-Base interactions energy: -2038.908 where: short stacking energy: -831.549 Base-Backbone interact. energy: -1.469 local terms energy: -966.146905 where: bonds (distance) C4'-P energy: -165.569 bonds (distance) P-C4' energy: -181.256 flat angles C4'-P-C4' energy: -209.746 flat angles P-C4'-P energy: -137.409 tors. eta vs tors. theta energy: -272.167 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2888.312010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.312010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.434980 (E_RNA) where: Base-Base interactions energy: -2009.341 where: short stacking energy: -776.439 Base-Backbone interact. energy: -2.689 local terms energy: -883.405033 where: bonds (distance) C4'-P energy: -166.938 bonds (distance) P-C4' energy: -165.223 flat angles C4'-P-C4' energy: -186.495 flat angles P-C4'-P energy: -113.021 tors. eta vs tors. theta energy: -251.728 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2691.070559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.070559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.827187 (E_RNA) where: Base-Base interactions energy: -1859.365 where: short stacking energy: -786.735 Base-Backbone interact. energy: 0.227 local terms energy: -841.689499 where: bonds (distance) C4'-P energy: -139.953 bonds (distance) P-C4' energy: -161.210 flat angles C4'-P-C4' energy: -190.786 flat angles P-C4'-P energy: -130.025 tors. eta vs tors. theta energy: -219.716 Dist. restrs. and SS energy: 9.757 (S_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: 430 Temperature: 1.150000 Total energy: -2614.749382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.749382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.035076 (E_RNA) where: Base-Base interactions energy: -1776.096 where: short stacking energy: -743.739 Base-Backbone interact. energy: -4.438 local terms energy: -838.500988 where: bonds (distance) C4'-P energy: -153.311 bonds (distance) P-C4' energy: -146.854 flat angles C4'-P-C4' energy: -181.745 flat angles P-C4'-P energy: -117.508 tors. eta vs tors. theta energy: -239.083 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2406.482018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.482018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.412100 (E_RNA) where: Base-Base interactions energy: -1649.837 where: short stacking energy: -671.180 Base-Backbone interact. energy: -1.386 local terms energy: -762.189045 where: bonds (distance) C4'-P energy: -170.612 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -173.176 flat angles P-C4'-P energy: -101.589 tors. eta vs tors. theta energy: -195.352 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2243.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.068445 (E_RNA) where: Base-Base interactions energy: -1514.094 where: short stacking energy: -617.104 Base-Backbone interact. energy: -2.448 local terms energy: -736.526263 where: bonds (distance) C4'-P energy: -140.996 bonds (distance) P-C4' energy: -138.393 flat angles C4'-P-C4' energy: -164.878 flat angles P-C4'-P energy: -101.109 tors. eta vs tors. theta energy: -191.151 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2191.998209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.998209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.433104 (E_RNA) where: Base-Base interactions energy: -1488.925 where: short stacking energy: -625.080 Base-Backbone interact. energy: -2.710 local terms energy: -718.798175 where: bonds (distance) C4'-P energy: -121.765 bonds (distance) P-C4' energy: -161.897 flat angles C4'-P-C4' energy: -179.012 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -174.944 Dist. restrs. and SS energy: 18.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1914.463407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.463407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.587480 (E_RNA) where: Base-Base interactions energy: -1309.340 where: short stacking energy: -513.615 Base-Backbone interact. energy: -3.503 local terms energy: -627.744619 where: bonds (distance) C4'-P energy: -144.667 bonds (distance) P-C4' energy: -140.505 flat angles C4'-P-C4' energy: -150.832 flat angles P-C4'-P energy: -64.135 tors. eta vs tors. theta energy: -127.606 Dist. restrs. and SS energy: 26.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3247.450611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.450611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3252.318503 (E_RNA) where: Base-Base interactions energy: -2251.704 where: short stacking energy: -918.873 Base-Backbone interact. energy: -2.609 local terms energy: -998.005652 where: bonds (distance) C4'-P energy: -173.864 bonds (distance) P-C4' energy: -169.660 flat angles C4'-P-C4' energy: -207.747 flat angles P-C4'-P energy: -156.559 tors. eta vs tors. theta energy: -290.176 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -3162.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.425751 (E_RNA) where: Base-Base interactions energy: -2184.444 where: short stacking energy: -895.970 Base-Backbone interact. energy: -0.495 local terms energy: -980.486867 where: bonds (distance) C4'-P energy: -166.991 bonds (distance) P-C4' energy: -175.103 flat angles C4'-P-C4' energy: -212.977 flat angles P-C4'-P energy: -140.418 tors. eta vs tors. theta energy: -284.997 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -3049.057874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.057874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.975700 (E_RNA) where: Base-Base interactions energy: -2065.454 where: short stacking energy: -872.649 Base-Backbone interact. energy: -2.330 local terms energy: -985.191041 where: bonds (distance) C4'-P energy: -165.493 bonds (distance) P-C4' energy: -178.472 flat angles C4'-P-C4' energy: -211.075 flat angles P-C4'-P energy: -141.303 tors. eta vs tors. theta energy: -288.848 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2919.955764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.955764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.878501 (E_RNA) where: Base-Base interactions energy: -1995.463 where: short stacking energy: -785.089 Base-Backbone interact. energy: -3.425 local terms energy: -927.990454 where: bonds (distance) C4'-P energy: -171.902 bonds (distance) P-C4' energy: -166.587 flat angles C4'-P-C4' energy: -210.746 flat angles P-C4'-P energy: -119.257 tors. eta vs tors. theta energy: -259.498 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2715.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.310443 (E_RNA) where: Base-Base interactions energy: -1852.491 where: short stacking energy: -783.244 Base-Backbone interact. energy: -2.401 local terms energy: -870.418403 where: bonds (distance) C4'-P energy: -160.934 bonds (distance) P-C4' energy: -156.696 flat angles C4'-P-C4' energy: -197.514 flat angles P-C4'-P energy: -116.652 tors. eta vs tors. theta energy: -238.622 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2591.853469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.853469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.782607 (E_RNA) where: Base-Base interactions energy: -1765.836 where: short stacking energy: -706.699 Base-Backbone interact. energy: -1.781 local terms energy: -829.164994 where: bonds (distance) C4'-P energy: -157.388 bonds (distance) P-C4' energy: -155.248 flat angles C4'-P-C4' energy: -170.283 flat angles P-C4'-P energy: -129.735 tors. eta vs tors. theta energy: -216.511 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2433.628164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.628164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.577922 (E_RNA) where: Base-Base interactions energy: -1639.038 where: short stacking energy: -680.532 Base-Backbone interact. energy: -1.425 local terms energy: -798.114211 where: bonds (distance) C4'-P energy: -156.723 bonds (distance) P-C4' energy: -150.785 flat angles C4'-P-C4' energy: -178.850 flat angles P-C4'-P energy: -110.408 tors. eta vs tors. theta energy: -201.348 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2269.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.433150 (E_RNA) where: Base-Base interactions energy: -1544.029 where: short stacking energy: -629.565 Base-Backbone interact. energy: -2.989 local terms energy: -732.414278 where: bonds (distance) C4'-P energy: -137.937 bonds (distance) P-C4' energy: -160.233 flat angles C4'-P-C4' energy: -162.224 flat angles P-C4'-P energy: -90.303 tors. eta vs tors. theta energy: -181.718 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2221.390620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.390620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.872602 (E_RNA) where: Base-Base interactions energy: -1507.347 where: short stacking energy: -587.392 Base-Backbone interact. energy: 1.979 local terms energy: -726.504680 where: bonds (distance) C4'-P energy: -125.781 bonds (distance) P-C4' energy: -143.274 flat angles C4'-P-C4' energy: -155.977 flat angles P-C4'-P energy: -101.740 tors. eta vs tors. theta energy: -199.732 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1914.101400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.101400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.832187 (E_RNA) where: Base-Base interactions energy: -1280.192 where: short stacking energy: -528.331 Base-Backbone interact. energy: 0.632 local terms energy: -660.271386 where: bonds (distance) C4'-P energy: -126.638 bonds (distance) P-C4' energy: -164.657 flat angles C4'-P-C4' energy: -154.011 flat angles P-C4'-P energy: -97.346 tors. eta vs tors. theta energy: -117.619 Dist. restrs. and SS energy: 25.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3293.026593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.026593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.234778 (E_RNA) where: Base-Base interactions energy: -2321.272 where: short stacking energy: -935.442 Base-Backbone interact. energy: 3.415 local terms energy: -979.377907 where: bonds (distance) C4'-P energy: -161.737 bonds (distance) P-C4' energy: -178.416 flat angles C4'-P-C4' energy: -209.783 flat angles P-C4'-P energy: -138.124 tors. eta vs tors. theta energy: -291.317 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -3186.124872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.124872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.039268 (E_RNA) where: Base-Base interactions energy: -2164.455 where: short stacking energy: -900.964 Base-Backbone interact. energy: -3.203 local terms energy: -1023.381661 where: bonds (distance) C4'-P energy: -194.699 bonds (distance) P-C4' energy: -179.271 flat angles C4'-P-C4' energy: -213.780 flat angles P-C4'-P energy: -139.936 tors. eta vs tors. theta energy: -295.695 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -3015.698808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.698808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.954530 (E_RNA) where: Base-Base interactions energy: -2042.548 where: short stacking energy: -879.793 Base-Backbone interact. energy: -5.380 local terms energy: -972.026234 where: bonds (distance) C4'-P energy: -167.125 bonds (distance) P-C4' energy: -183.199 flat angles C4'-P-C4' energy: -208.731 flat angles P-C4'-P energy: -128.978 tors. eta vs tors. theta energy: -283.993 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: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2930.279698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.279698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.248312 (E_RNA) where: Base-Base interactions energy: -2035.636 where: short stacking energy: -837.111 Base-Backbone interact. energy: 0.220 local terms energy: -901.833157 where: bonds (distance) C4'-P energy: -166.866 bonds (distance) P-C4' energy: -155.001 flat angles C4'-P-C4' energy: -198.213 flat angles P-C4'-P energy: -120.668 tors. eta vs tors. theta energy: -261.085 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2709.262887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.262887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.408708 (E_RNA) where: Base-Base interactions energy: -1875.025 where: short stacking energy: -786.538 Base-Backbone interact. energy: -3.108 local terms energy: -840.275932 where: bonds (distance) C4'-P energy: -144.158 bonds (distance) P-C4' energy: -152.755 flat angles C4'-P-C4' energy: -176.787 flat angles P-C4'-P energy: -133.041 tors. eta vs tors. theta energy: -233.535 Dist. restrs. and SS energy: 9.146 (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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2625.725198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.725198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.766961 (E_RNA) where: Base-Base interactions energy: -1802.673 where: short stacking energy: -729.095 Base-Backbone interact. energy: -1.462 local terms energy: -827.631861 where: bonds (distance) C4'-P energy: -156.635 bonds (distance) P-C4' energy: -149.253 flat angles C4'-P-C4' energy: -175.116 flat angles P-C4'-P energy: -113.752 tors. eta vs tors. theta energy: -232.876 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2448.565438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.565438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.070125 (E_RNA) where: Base-Base interactions energy: -1666.201 where: short stacking energy: -671.619 Base-Backbone interact. energy: -1.327 local terms energy: -784.542354 where: bonds (distance) C4'-P energy: -163.648 bonds (distance) P-C4' energy: -151.122 flat angles C4'-P-C4' energy: -156.136 flat angles P-C4'-P energy: -115.339 tors. eta vs tors. theta energy: -198.297 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2187.217996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.217996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.585592 (E_RNA) where: Base-Base interactions energy: -1495.120 where: short stacking energy: -584.356 Base-Backbone interact. energy: 2.628 local terms energy: -713.094013 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -141.908 flat angles C4'-P-C4' energy: -189.725 flat angles P-C4'-P energy: -77.650 tors. eta vs tors. theta energy: -169.081 Dist. restrs. and SS energy: 18.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2185.944069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.944069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.069862 (E_RNA) where: Base-Base interactions energy: -1449.190 where: short stacking energy: -585.789 Base-Backbone interact. energy: -0.233 local terms energy: -750.646496 where: bonds (distance) C4'-P energy: -151.220 bonds (distance) P-C4' energy: -152.238 flat angles C4'-P-C4' energy: -174.002 flat angles P-C4'-P energy: -102.610 tors. eta vs tors. theta energy: -170.576 Dist. restrs. and SS energy: 14.126 (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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1905.030810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.030810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.957809 (E_RNA) where: Base-Base interactions energy: -1293.625 where: short stacking energy: -516.557 Base-Backbone interact. energy: -0.775 local terms energy: -648.557134 where: bonds (distance) C4'-P energy: -131.264 bonds (distance) P-C4' energy: -138.132 flat angles C4'-P-C4' energy: -142.313 flat angles P-C4'-P energy: -101.957 tors. eta vs tors. theta energy: -134.891 Dist. restrs. and SS energy: 37.927 (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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3292.795465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.795465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.333101 (E_RNA) where: Base-Base interactions energy: -2272.046 where: short stacking energy: -910.858 Base-Backbone interact. energy: -5.629 local terms energy: -1017.657746 where: bonds (distance) C4'-P energy: -189.554 bonds (distance) P-C4' energy: -180.076 flat angles C4'-P-C4' energy: -202.801 flat angles P-C4'-P energy: -154.679 tors. eta vs tors. theta energy: -290.548 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -3164.897499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.897499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.639121 (E_RNA) where: Base-Base interactions energy: -2168.301 where: short stacking energy: -904.363 Base-Backbone interact. energy: -6.163 local terms energy: -994.175103 where: bonds (distance) C4'-P energy: -179.296 bonds (distance) P-C4' energy: -183.245 flat angles C4'-P-C4' energy: -219.072 flat angles P-C4'-P energy: -120.802 tors. eta vs tors. theta energy: -291.761 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -3007.911871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.911871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.285634 (E_RNA) where: Base-Base interactions energy: -2060.442 where: short stacking energy: -906.239 Base-Backbone interact. energy: -0.163 local terms energy: -950.680286 where: bonds (distance) C4'-P energy: -169.267 bonds (distance) P-C4' energy: -161.363 flat angles C4'-P-C4' energy: -201.784 flat angles P-C4'-P energy: -134.810 tors. eta vs tors. theta energy: -283.456 Dist. restrs. and SS energy: 3.374 (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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2923.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.911349 (E_RNA) where: Base-Base interactions energy: -1994.196 where: short stacking energy: -797.742 Base-Backbone interact. energy: -4.214 local terms energy: -932.500842 where: bonds (distance) C4'-P energy: -171.236 bonds (distance) P-C4' energy: -164.085 flat angles C4'-P-C4' energy: -194.122 flat angles P-C4'-P energy: -140.386 tors. eta vs tors. theta energy: -262.672 Dist. restrs. and SS energy: 7.764 (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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2718.429497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.429497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.847066 (E_RNA) where: Base-Base interactions energy: -1851.758 where: short stacking energy: -755.187 Base-Backbone interact. energy: -3.867 local terms energy: -873.222048 where: bonds (distance) C4'-P energy: -158.338 bonds (distance) P-C4' energy: -165.823 flat angles C4'-P-C4' energy: -186.371 flat angles P-C4'-P energy: -118.933 tors. eta vs tors. theta energy: -243.756 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2581.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.246808 (E_RNA) where: Base-Base interactions energy: -1730.217 where: short stacking energy: -716.114 Base-Backbone interact. energy: 0.843 local terms energy: -860.872474 where: bonds (distance) C4'-P energy: -171.341 bonds (distance) P-C4' energy: -160.185 flat angles C4'-P-C4' energy: -179.472 flat angles P-C4'-P energy: -130.959 tors. eta vs tors. theta energy: -218.915 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2427.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.335879 (E_RNA) where: Base-Base interactions energy: -1617.444 where: short stacking energy: -668.465 Base-Backbone interact. energy: -2.750 local terms energy: -819.141544 where: bonds (distance) C4'-P energy: -137.708 bonds (distance) P-C4' energy: -169.264 flat angles C4'-P-C4' energy: -203.525 flat angles P-C4'-P energy: -108.106 tors. eta vs tors. theta energy: -200.539 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2159.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.862117 (E_RNA) where: Base-Base interactions energy: -1466.696 where: short stacking energy: -604.700 Base-Backbone interact. energy: 1.038 local terms energy: -710.203833 where: bonds (distance) C4'-P energy: -142.176 bonds (distance) P-C4' energy: -134.110 flat angles C4'-P-C4' energy: -163.157 flat angles P-C4'-P energy: -96.501 tors. eta vs tors. theta energy: -174.259 Dist. restrs. and SS energy: 16.214 (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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2199.801798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.801798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.692396 (E_RNA) where: Base-Base interactions energy: -1472.785 where: short stacking energy: -586.901 Base-Backbone interact. energy: 0.085 local terms energy: -738.992197 where: bonds (distance) C4'-P energy: -160.412 bonds (distance) P-C4' energy: -164.531 flat angles C4'-P-C4' energy: -152.652 flat angles P-C4'-P energy: -85.887 tors. eta vs tors. theta energy: -175.511 Dist. restrs. and SS energy: 11.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1874.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.821574 (E_RNA) where: Base-Base interactions energy: -1306.615 where: short stacking energy: -510.474 Base-Backbone interact. energy: 3.942 local terms energy: -593.147872 where: bonds (distance) C4'-P energy: -115.005 bonds (distance) P-C4' energy: -138.617 flat angles C4'-P-C4' energy: -138.296 flat angles P-C4'-P energy: -83.787 tors. eta vs tors. theta energy: -117.442 Dist. restrs. and SS energy: 20.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3288.455503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.455503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.281376 (E_RNA) where: Base-Base interactions energy: -2282.063 where: short stacking energy: -930.622 Base-Backbone interact. energy: 1.517 local terms energy: -1011.735353 where: bonds (distance) C4'-P energy: -184.846 bonds (distance) P-C4' energy: -174.790 flat angles C4'-P-C4' energy: -219.026 flat angles P-C4'-P energy: -137.777 tors. eta vs tors. theta energy: -295.296 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -3161.601747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.498500 (E_RNA) where: Base-Base interactions energy: -2162.847 where: short stacking energy: -886.061 Base-Backbone interact. energy: -6.808 local terms energy: -995.843786 where: bonds (distance) C4'-P energy: -185.708 bonds (distance) P-C4' energy: -194.573 flat angles C4'-P-C4' energy: -195.952 flat angles P-C4'-P energy: -140.287 tors. eta vs tors. theta energy: -279.323 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -3019.117143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.117143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.732647 (E_RNA) where: Base-Base interactions energy: -2071.124 where: short stacking energy: -884.248 Base-Backbone interact. energy: -2.772 local terms energy: -949.836938 where: bonds (distance) C4'-P energy: -173.289 bonds (distance) P-C4' energy: -170.086 flat angles C4'-P-C4' energy: -195.944 flat angles P-C4'-P energy: -133.652 tors. eta vs tors. theta energy: -276.867 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2874.738366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.738366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.040236 (E_RNA) where: Base-Base interactions energy: -1969.176 where: short stacking energy: -761.915 Base-Backbone interact. energy: -4.600 local terms energy: -907.263800 where: bonds (distance) C4'-P energy: -171.100 bonds (distance) P-C4' energy: -169.714 flat angles C4'-P-C4' energy: -195.827 flat angles P-C4'-P energy: -124.367 tors. eta vs tors. theta energy: -246.255 Dist. restrs. and SS energy: 6.302 (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: 434 Temperature: 1.100000 Total energy: -2718.338072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.338072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.493542 (E_RNA) where: Base-Base interactions energy: -1893.817 where: short stacking energy: -787.393 Base-Backbone interact. energy: -1.055 local terms energy: -834.621647 where: bonds (distance) C4'-P energy: -133.888 bonds (distance) P-C4' energy: -153.073 flat angles C4'-P-C4' energy: -175.939 flat angles P-C4'-P energy: -132.485 tors. eta vs tors. theta energy: -239.237 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2632.372422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.372422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.306382 (E_RNA) where: Base-Base interactions energy: -1803.465 where: short stacking energy: -706.403 Base-Backbone interact. energy: -0.927 local terms energy: -831.914738 where: bonds (distance) C4'-P energy: -159.402 bonds (distance) P-C4' energy: -170.581 flat angles C4'-P-C4' energy: -170.052 flat angles P-C4'-P energy: -103.200 tors. eta vs tors. theta energy: -228.680 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2469.288585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.288585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.357825 (E_RNA) where: Base-Base interactions energy: -1701.421 where: short stacking energy: -702.817 Base-Backbone interact. energy: -3.969 local terms energy: -768.968028 where: bonds (distance) C4'-P energy: -156.658 bonds (distance) P-C4' energy: -153.583 flat angles C4'-P-C4' energy: -152.693 flat angles P-C4'-P energy: -92.966 tors. eta vs tors. theta energy: -213.068 Dist. restrs. and SS energy: 5.069 (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: 434 Temperature: 1.250000 Total energy: -2169.877783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.877783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.464038 (E_RNA) where: Base-Base interactions energy: -1441.224 where: short stacking energy: -566.358 Base-Backbone interact. energy: -2.166 local terms energy: -741.073597 where: bonds (distance) C4'-P energy: -140.893 bonds (distance) P-C4' energy: -166.613 flat angles C4'-P-C4' energy: -141.895 flat angles P-C4'-P energy: -107.831 tors. eta vs tors. theta energy: -183.842 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2190.394155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.394155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.947098 (E_RNA) where: Base-Base interactions energy: -1487.958 where: short stacking energy: -604.334 Base-Backbone interact. energy: 1.308 local terms energy: -720.296574 where: bonds (distance) C4'-P energy: -124.452 bonds (distance) P-C4' energy: -164.957 flat angles C4'-P-C4' energy: -159.168 flat angles P-C4'-P energy: -89.187 tors. eta vs tors. theta energy: -182.532 Dist. restrs. and SS energy: 16.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1883.337445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.337445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.003846 (E_RNA) where: Base-Base interactions energy: -1243.965 where: short stacking energy: -496.960 Base-Backbone interact. energy: -6.012 local terms energy: -660.026555 where: bonds (distance) C4'-P energy: -132.961 bonds (distance) P-C4' energy: -140.065 flat angles C4'-P-C4' energy: -148.109 flat angles P-C4'-P energy: -97.463 tors. eta vs tors. theta energy: -141.429 Dist. restrs. and SS energy: 26.666 (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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -3292.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.181616 (E_RNA) where: Base-Base interactions energy: -2286.067 where: short stacking energy: -935.822 Base-Backbone interact. energy: -1.068 local terms energy: -1008.046347 where: bonds (distance) C4'-P energy: -189.763 bonds (distance) P-C4' energy: -187.074 flat angles C4'-P-C4' energy: -211.045 flat angles P-C4'-P energy: -127.520 tors. eta vs tors. theta energy: -292.645 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -3172.852696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.852696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.546641 (E_RNA) where: Base-Base interactions energy: -2205.366 where: short stacking energy: -908.778 Base-Backbone interact. energy: -1.711 local terms energy: -969.469560 where: bonds (distance) C4'-P energy: -180.103 bonds (distance) P-C4' energy: -181.984 flat angles C4'-P-C4' energy: -200.844 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -284.228 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -3000.249235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.249235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.546869 (E_RNA) where: Base-Base interactions energy: -2073.906 where: short stacking energy: -834.983 Base-Backbone interact. energy: -4.434 local terms energy: -926.206195 where: bonds (distance) C4'-P energy: -161.571 bonds (distance) P-C4' energy: -188.498 flat angles C4'-P-C4' energy: -190.896 flat angles P-C4'-P energy: -112.416 tors. eta vs tors. theta energy: -272.825 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2932.192932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.192932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.761869 (E_RNA) where: Base-Base interactions energy: -2018.599 where: short stacking energy: -833.062 Base-Backbone interact. energy: -2.788 local terms energy: -917.374552 where: bonds (distance) C4'-P energy: -151.944 bonds (distance) P-C4' energy: -168.054 flat angles C4'-P-C4' energy: -209.033 flat angles P-C4'-P energy: -118.542 tors. eta vs tors. theta energy: -269.802 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2720.874094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.874094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.693009 (E_RNA) where: Base-Base interactions energy: -1864.414 where: short stacking energy: -768.710 Base-Backbone interact. energy: -1.208 local terms energy: -867.071049 where: bonds (distance) C4'-P energy: -171.190 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -203.388 flat angles P-C4'-P energy: -114.559 tors. eta vs tors. theta energy: -238.535 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2603.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.437143 (E_RNA) where: Base-Base interactions energy: -1741.721 where: short stacking energy: -718.220 Base-Backbone interact. energy: -1.938 local terms energy: -863.778606 where: bonds (distance) C4'-P energy: -161.808 bonds (distance) P-C4' energy: -176.058 flat angles C4'-P-C4' energy: -180.135 flat angles P-C4'-P energy: -117.927 tors. eta vs tors. theta energy: -227.851 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2509.803165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.803165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.258480 (E_RNA) where: Base-Base interactions energy: -1724.428 where: short stacking energy: -686.867 Base-Backbone interact. energy: -3.883 local terms energy: -785.948067 where: bonds (distance) C4'-P energy: -155.660 bonds (distance) P-C4' energy: -149.678 flat angles C4'-P-C4' energy: -164.851 flat angles P-C4'-P energy: -93.008 tors. eta vs tors. theta energy: -222.751 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2207.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.187861 (E_RNA) where: Base-Base interactions energy: -1493.320 where: short stacking energy: -623.299 Base-Backbone interact. energy: -2.285 local terms energy: -728.582931 where: bonds (distance) C4'-P energy: -152.830 bonds (distance) P-C4' energy: -145.390 flat angles C4'-P-C4' energy: -147.588 flat angles P-C4'-P energy: -114.015 tors. eta vs tors. theta energy: -168.761 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2235.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.954480 (E_RNA) where: Base-Base interactions energy: -1508.546 where: short stacking energy: -631.538 Base-Backbone interact. energy: -1.485 local terms energy: -738.924284 where: bonds (distance) C4'-P energy: -148.918 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -163.229 flat angles P-C4'-P energy: -113.342 tors. eta vs tors. theta energy: -186.340 Dist. restrs. and SS energy: 12.977 (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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1970.111662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.111662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.957138 (E_RNA) where: Base-Base interactions energy: -1334.233 where: short stacking energy: -531.769 Base-Backbone interact. energy: -1.703 local terms energy: -669.020632 where: bonds (distance) C4'-P energy: -132.741 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -153.456 flat angles P-C4'-P energy: -97.774 tors. eta vs tors. theta energy: -136.789 Dist. restrs. and SS energy: 34.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -3275.471827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.471827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3280.263030 (E_RNA) where: Base-Base interactions energy: -2255.680 where: short stacking energy: -951.007 Base-Backbone interact. energy: -2.037 local terms energy: -1022.546850 where: bonds (distance) C4'-P energy: -175.124 bonds (distance) P-C4' energy: -179.572 flat angles C4'-P-C4' energy: -224.141 flat angles P-C4'-P energy: -142.308 tors. eta vs tors. theta energy: -301.402 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -3185.275142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.275142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.435577 (E_RNA) where: Base-Base interactions energy: -2208.506 where: short stacking energy: -919.752 Base-Backbone interact. energy: -1.740 local terms energy: -977.189455 where: bonds (distance) C4'-P energy: -165.759 bonds (distance) P-C4' energy: -172.499 flat angles C4'-P-C4' energy: -197.584 flat angles P-C4'-P energy: -154.234 tors. eta vs tors. theta energy: -287.114 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -3008.662887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.705668 (E_RNA) where: Base-Base interactions energy: -2072.252 where: short stacking energy: -851.159 Base-Backbone interact. energy: -4.243 local terms energy: -937.210188 where: bonds (distance) C4'-P energy: -175.361 bonds (distance) P-C4' energy: -171.821 flat angles C4'-P-C4' energy: -199.275 flat angles P-C4'-P energy: -125.921 tors. eta vs tors. theta energy: -264.833 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2904.411820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.411820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.352843 (E_RNA) where: Base-Base interactions energy: -1993.816 where: short stacking energy: -832.130 Base-Backbone interact. energy: -1.289 local terms energy: -914.247638 where: bonds (distance) C4'-P energy: -169.700 bonds (distance) P-C4' energy: -142.406 flat angles C4'-P-C4' energy: -209.097 flat angles P-C4'-P energy: -130.293 tors. eta vs tors. theta energy: -262.752 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2706.540177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.540177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.953782 (E_RNA) where: Base-Base interactions energy: -1867.631 where: short stacking energy: -740.273 Base-Backbone interact. energy: 2.404 local terms energy: -851.726407 where: bonds (distance) C4'-P energy: -151.922 bonds (distance) P-C4' energy: -169.049 flat angles C4'-P-C4' energy: -179.807 flat angles P-C4'-P energy: -123.457 tors. eta vs tors. theta energy: -227.491 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2588.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.593761 (E_RNA) where: Base-Base interactions energy: -1813.515 where: short stacking energy: -724.901 Base-Backbone interact. energy: -0.463 local terms energy: -782.615666 where: bonds (distance) C4'-P energy: -147.921 bonds (distance) P-C4' energy: -145.549 flat angles C4'-P-C4' energy: -182.345 flat angles P-C4'-P energy: -104.816 tors. eta vs tors. theta energy: -201.985 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2536.506307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.506307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.382681 (E_RNA) where: Base-Base interactions energy: -1718.062 where: short stacking energy: -702.693 Base-Backbone interact. energy: -2.153 local terms energy: -823.167914 where: bonds (distance) C4'-P energy: -136.323 bonds (distance) P-C4' energy: -159.594 flat angles C4'-P-C4' energy: -182.208 flat angles P-C4'-P energy: -132.228 tors. eta vs tors. theta energy: -212.815 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2172.207850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.207850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.936038 (E_RNA) where: Base-Base interactions energy: -1467.195 where: short stacking energy: -581.543 Base-Backbone interact. energy: 0.997 local terms energy: -724.737617 where: bonds (distance) C4'-P energy: -153.963 bonds (distance) P-C4' energy: -144.890 flat angles C4'-P-C4' energy: -146.515 flat angles P-C4'-P energy: -102.333 tors. eta vs tors. theta energy: -177.036 Dist. restrs. and SS energy: 18.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2208.120415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.120415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.527754 (E_RNA) where: Base-Base interactions energy: -1496.507 where: short stacking energy: -572.298 Base-Backbone interact. energy: 4.238 local terms energy: -729.259019 where: bonds (distance) C4'-P energy: -147.724 bonds (distance) P-C4' energy: -137.354 flat angles C4'-P-C4' energy: -175.754 flat angles P-C4'-P energy: -105.090 tors. eta vs tors. theta energy: -163.338 Dist. restrs. and SS energy: 13.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1987.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.619257 (E_RNA) where: Base-Base interactions energy: -1387.548 where: short stacking energy: -521.411 Base-Backbone interact. energy: -1.214 local terms energy: -615.857641 where: bonds (distance) C4'-P energy: -111.379 bonds (distance) P-C4' energy: -112.912 flat angles C4'-P-C4' energy: -154.171 flat angles P-C4'-P energy: -88.833 tors. eta vs tors. theta energy: -148.563 Dist. restrs. and SS energy: 16.837 (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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3274.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.385340 (E_RNA) where: Base-Base interactions energy: -2258.468 where: short stacking energy: -955.283 Base-Backbone interact. energy: 0.437 local terms energy: -1020.354735 where: bonds (distance) C4'-P energy: -183.383 bonds (distance) P-C4' energy: -199.447 flat angles C4'-P-C4' energy: -195.255 flat angles P-C4'-P energy: -139.459 tors. eta vs tors. theta energy: -302.812 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -3162.104103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.104103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.497980 (E_RNA) where: Base-Base interactions energy: -2175.206 where: short stacking energy: -905.603 Base-Backbone interact. energy: -4.808 local terms energy: -984.484146 where: bonds (distance) C4'-P energy: -170.858 bonds (distance) P-C4' energy: -180.677 flat angles C4'-P-C4' energy: -211.133 flat angles P-C4'-P energy: -139.439 tors. eta vs tors. theta energy: -282.377 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2995.211027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.211027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.821357 (E_RNA) where: Base-Base interactions energy: -2028.602 where: short stacking energy: -809.014 Base-Backbone interact. energy: -1.013 local terms energy: -970.206314 where: bonds (distance) C4'-P energy: -174.896 bonds (distance) P-C4' energy: -191.841 flat angles C4'-P-C4' energy: -203.461 flat angles P-C4'-P energy: -141.714 tors. eta vs tors. theta energy: -258.294 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2959.837286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.837286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.127155 (E_RNA) where: Base-Base interactions energy: -2011.095 where: short stacking energy: -818.475 Base-Backbone interact. energy: -6.889 local terms energy: -945.143475 where: bonds (distance) C4'-P energy: -170.301 bonds (distance) P-C4' energy: -158.196 flat angles C4'-P-C4' energy: -201.781 flat angles P-C4'-P energy: -137.929 tors. eta vs tors. theta energy: -276.937 Dist. restrs. and SS energy: 3.290 (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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2733.443342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.865751 (E_RNA) where: Base-Base interactions energy: -1893.800 where: short stacking energy: -761.252 Base-Backbone interact. energy: 4.172 local terms energy: -855.238395 where: bonds (distance) C4'-P energy: -147.337 bonds (distance) P-C4' energy: -166.548 flat angles C4'-P-C4' energy: -170.174 flat angles P-C4'-P energy: -121.608 tors. eta vs tors. theta energy: -249.571 Dist. restrs. and SS energy: 11.422 (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: 437 Temperature: 1.150000 Total energy: -2582.207651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.207651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.835272 (E_RNA) where: Base-Base interactions energy: -1733.879 where: short stacking energy: -708.984 Base-Backbone interact. energy: -1.171 local terms energy: -851.784908 where: bonds (distance) C4'-P energy: -147.518 bonds (distance) P-C4' energy: -171.921 flat angles C4'-P-C4' energy: -195.761 flat angles P-C4'-P energy: -116.115 tors. eta vs tors. theta energy: -220.470 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2490.722009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.918066 (E_RNA) where: Base-Base interactions energy: -1739.410 where: short stacking energy: -708.675 Base-Backbone interact. energy: -2.827 local terms energy: -751.680866 where: bonds (distance) C4'-P energy: -126.496 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -184.956 flat angles P-C4'-P energy: -104.063 tors. eta vs tors. theta energy: -201.624 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2329.433395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.433395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.803872 (E_RNA) where: Base-Base interactions energy: -1563.571 where: short stacking energy: -651.140 Base-Backbone interact. energy: 1.017 local terms energy: -789.249407 where: bonds (distance) C4'-P energy: -161.213 bonds (distance) P-C4' energy: -121.788 flat angles C4'-P-C4' energy: -178.690 flat angles P-C4'-P energy: -120.962 tors. eta vs tors. theta energy: -206.596 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2103.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.714395 (E_RNA) where: Base-Base interactions energy: -1441.546 where: short stacking energy: -595.302 Base-Backbone interact. energy: 3.015 local terms energy: -679.182571 where: bonds (distance) C4'-P energy: -128.451 bonds (distance) P-C4' energy: -140.791 flat angles C4'-P-C4' energy: -153.961 flat angles P-C4'-P energy: -98.550 tors. eta vs tors. theta energy: -157.429 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1966.955002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.955002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.496374 (E_RNA) where: Base-Base interactions energy: -1309.274 where: short stacking energy: -531.013 Base-Backbone interact. energy: -1.806 local terms energy: -679.416664 where: bonds (distance) C4'-P energy: -136.586 bonds (distance) P-C4' energy: -139.186 flat angles C4'-P-C4' energy: -157.023 flat angles P-C4'-P energy: -100.895 tors. eta vs tors. theta energy: -145.727 Dist. restrs. and SS energy: 23.541 (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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3300.716741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.716741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3303.210470 (E_RNA) where: Base-Base interactions energy: -2268.525 where: short stacking energy: -937.343 Base-Backbone interact. energy: -0.235 local terms energy: -1034.450057 where: bonds (distance) C4'-P energy: -189.724 bonds (distance) P-C4' energy: -181.500 flat angles C4'-P-C4' energy: -220.403 flat angles P-C4'-P energy: -144.811 tors. eta vs tors. theta energy: -298.012 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -3155.448977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.448977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.245111 (E_RNA) where: Base-Base interactions energy: -2183.509 where: short stacking energy: -882.179 Base-Backbone interact. energy: -1.555 local terms energy: -973.181164 where: bonds (distance) C4'-P energy: -189.018 bonds (distance) P-C4' energy: -177.282 flat angles C4'-P-C4' energy: -207.221 flat angles P-C4'-P energy: -125.018 tors. eta vs tors. theta energy: -274.643 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -3022.282402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.282402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.536620 (E_RNA) where: Base-Base interactions energy: -2084.659 where: short stacking energy: -847.063 Base-Backbone interact. energy: 0.392 local terms energy: -942.269271 where: bonds (distance) C4'-P energy: -183.329 bonds (distance) P-C4' energy: -151.716 flat angles C4'-P-C4' energy: -205.580 flat angles P-C4'-P energy: -134.076 tors. eta vs tors. theta energy: -267.569 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2955.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.645009 (E_RNA) where: Base-Base interactions energy: -2061.878 where: short stacking energy: -876.409 Base-Backbone interact. energy: 2.290 local terms energy: -899.056979 where: bonds (distance) C4'-P energy: -170.850 bonds (distance) P-C4' energy: -152.423 flat angles C4'-P-C4' energy: -188.274 flat angles P-C4'-P energy: -112.388 tors. eta vs tors. theta energy: -275.121 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2744.631398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.631398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.983078 (E_RNA) where: Base-Base interactions energy: -1881.075 where: short stacking energy: -773.837 Base-Backbone interact. energy: 4.565 local terms energy: -876.472682 where: bonds (distance) C4'-P energy: -152.057 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -205.927 flat angles P-C4'-P energy: -125.132 tors. eta vs tors. theta energy: -245.956 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2619.840561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.840561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.158843 (E_RNA) where: Base-Base interactions energy: -1768.585 where: short stacking energy: -727.815 Base-Backbone interact. energy: 3.421 local terms energy: -861.994434 where: bonds (distance) C4'-P energy: -165.305 bonds (distance) P-C4' energy: -165.612 flat angles C4'-P-C4' energy: -180.168 flat angles P-C4'-P energy: -120.948 tors. eta vs tors. theta energy: -229.961 Dist. restrs. and SS energy: 7.318 (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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2512.241749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.241749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.039249 (E_RNA) where: Base-Base interactions energy: -1733.836 where: short stacking energy: -700.155 Base-Backbone interact. energy: 0.480 local terms energy: -782.683810 where: bonds (distance) C4'-P energy: -144.352 bonds (distance) P-C4' energy: -145.830 flat angles C4'-P-C4' energy: -164.727 flat angles P-C4'-P energy: -113.754 tors. eta vs tors. theta energy: -214.022 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2330.778293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.778293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.578836 (E_RNA) where: Base-Base interactions energy: -1609.731 where: short stacking energy: -647.741 Base-Backbone interact. energy: -3.454 local terms energy: -725.393786 where: bonds (distance) C4'-P energy: -151.488 bonds (distance) P-C4' energy: -137.596 flat angles C4'-P-C4' energy: -141.291 flat angles P-C4'-P energy: -92.069 tors. eta vs tors. theta energy: -202.949 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2180.526560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.526560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.967491 (E_RNA) where: Base-Base interactions energy: -1501.079 where: short stacking energy: -607.450 Base-Backbone interact. energy: 1.657 local terms energy: -688.545716 where: bonds (distance) C4'-P energy: -138.816 bonds (distance) P-C4' energy: -124.398 flat angles C4'-P-C4' energy: -155.059 flat angles P-C4'-P energy: -90.193 tors. eta vs tors. theta energy: -180.079 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1952.725212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.725212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.636631 (E_RNA) where: Base-Base interactions energy: -1352.224 where: short stacking energy: -541.552 Base-Backbone interact. energy: 12.269 local terms energy: -637.682257 where: bonds (distance) C4'-P energy: -115.055 bonds (distance) P-C4' energy: -157.710 flat angles C4'-P-C4' energy: -133.796 flat angles P-C4'-P energy: -82.451 tors. eta vs tors. theta energy: -148.669 Dist. restrs. and SS energy: 24.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3260.803719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.803719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.954447 (E_RNA) where: Base-Base interactions energy: -2259.520 where: short stacking energy: -919.479 Base-Backbone interact. energy: -4.265 local terms energy: -1000.169221 where: bonds (distance) C4'-P energy: -166.716 bonds (distance) P-C4' energy: -178.495 flat angles C4'-P-C4' energy: -215.806 flat angles P-C4'-P energy: -144.386 tors. eta vs tors. theta energy: -294.766 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -3155.462840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.462840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.311209 (E_RNA) where: Base-Base interactions energy: -2166.691 where: short stacking energy: -910.919 Base-Backbone interact. energy: 9.655 local terms energy: -1001.274892 where: bonds (distance) C4'-P energy: -170.495 bonds (distance) P-C4' energy: -190.774 flat angles C4'-P-C4' energy: -209.889 flat angles P-C4'-P energy: -140.876 tors. eta vs tors. theta energy: -289.241 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2989.505679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.505679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.822597 (E_RNA) where: Base-Base interactions energy: -2028.338 where: short stacking energy: -811.090 Base-Backbone interact. energy: -1.580 local terms energy: -963.904879 where: bonds (distance) C4'-P energy: -189.026 bonds (distance) P-C4' energy: -172.624 flat angles C4'-P-C4' energy: -198.014 flat angles P-C4'-P energy: -144.020 tors. eta vs tors. theta energy: -260.221 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2899.534341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.353721 (E_RNA) where: Base-Base interactions energy: -1986.481 where: short stacking energy: -829.180 Base-Backbone interact. energy: -2.803 local terms energy: -915.070220 where: bonds (distance) C4'-P energy: -158.897 bonds (distance) P-C4' energy: -163.679 flat angles C4'-P-C4' energy: -206.401 flat angles P-C4'-P energy: -127.856 tors. eta vs tors. theta energy: -258.237 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2743.664826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.664826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.330554 (E_RNA) where: Base-Base interactions energy: -1873.102 where: short stacking energy: -799.089 Base-Backbone interact. energy: 0.852 local terms energy: -882.080079 where: bonds (distance) C4'-P energy: -166.037 bonds (distance) P-C4' energy: -157.246 flat angles C4'-P-C4' energy: -186.518 flat angles P-C4'-P energy: -123.361 tors. eta vs tors. theta energy: -248.918 Dist. restrs. and SS energy: 10.666 (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: 439 Temperature: 1.150000 Total energy: -2600.912203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.693247 (E_RNA) where: Base-Base interactions energy: -1794.561 where: short stacking energy: -759.964 Base-Backbone interact. energy: 1.275 local terms energy: -811.407886 where: bonds (distance) C4'-P energy: -163.339 bonds (distance) P-C4' energy: -131.092 flat angles C4'-P-C4' energy: -173.587 flat angles P-C4'-P energy: -128.221 tors. eta vs tors. theta energy: -215.169 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: 439 Temperature: 1.200000 Total energy: -2480.258374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.258374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.195045 (E_RNA) where: Base-Base interactions energy: -1709.573 where: short stacking energy: -676.747 Base-Backbone interact. energy: -2.118 local terms energy: -772.504070 where: bonds (distance) C4'-P energy: -153.122 bonds (distance) P-C4' energy: -143.376 flat angles C4'-P-C4' energy: -173.645 flat angles P-C4'-P energy: -104.855 tors. eta vs tors. theta energy: -197.506 Dist. restrs. and SS energy: 3.937 (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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2310.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.411628 (E_RNA) where: Base-Base interactions energy: -1568.423 where: short stacking energy: -625.669 Base-Backbone interact. energy: -2.488 local terms energy: -751.500954 where: bonds (distance) C4'-P energy: -137.499 bonds (distance) P-C4' energy: -138.698 flat angles C4'-P-C4' energy: -189.906 flat angles P-C4'-P energy: -91.377 tors. eta vs tors. theta energy: -194.021 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2098.283662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.283662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.898433 (E_RNA) where: Base-Base interactions energy: -1451.697 where: short stacking energy: -550.310 Base-Backbone interact. energy: 1.060 local terms energy: -660.260944 where: bonds (distance) C4'-P energy: -136.506 bonds (distance) P-C4' energy: -143.901 flat angles C4'-P-C4' energy: -149.666 flat angles P-C4'-P energy: -82.218 tors. eta vs tors. theta energy: -147.970 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1946.265365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.265365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.877179 (E_RNA) where: Base-Base interactions energy: -1310.035 where: short stacking energy: -528.361 Base-Backbone interact. energy: 3.039 local terms energy: -664.880333 where: bonds (distance) C4'-P energy: -141.135 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -170.446 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -126.109 Dist. restrs. and SS energy: 25.612 (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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -3264.012179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.012179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.559554 (E_RNA) where: Base-Base interactions energy: -2269.149 where: short stacking energy: -921.717 Base-Backbone interact. energy: -4.052 local terms energy: -993.358006 where: bonds (distance) C4'-P energy: -182.887 bonds (distance) P-C4' energy: -180.533 flat angles C4'-P-C4' energy: -193.961 flat angles P-C4'-P energy: -138.715 tors. eta vs tors. theta energy: -297.262 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -3207.857847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.857847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3210.916721 (E_RNA) where: Base-Base interactions energy: -2205.950 where: short stacking energy: -892.515 Base-Backbone interact. energy: -0.002 local terms energy: -1004.963836 where: bonds (distance) C4'-P energy: -183.972 bonds (distance) P-C4' energy: -183.684 flat angles C4'-P-C4' energy: -214.045 flat angles P-C4'-P energy: -139.834 tors. eta vs tors. theta energy: -283.428 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -3041.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.511578 (E_RNA) where: Base-Base interactions energy: -2118.333 where: short stacking energy: -878.406 Base-Backbone interact. energy: -5.400 local terms energy: -921.778286 where: bonds (distance) C4'-P energy: -156.980 bonds (distance) P-C4' energy: -178.274 flat angles C4'-P-C4' energy: -192.748 flat angles P-C4'-P energy: -123.877 tors. eta vs tors. theta energy: -269.899 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2927.562501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.562501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.903318 (E_RNA) where: Base-Base interactions energy: -2017.076 where: short stacking energy: -840.034 Base-Backbone interact. energy: 2.657 local terms energy: -919.484829 where: bonds (distance) C4'-P energy: -159.486 bonds (distance) P-C4' energy: -173.246 flat angles C4'-P-C4' energy: -201.763 flat angles P-C4'-P energy: -129.884 tors. eta vs tors. theta energy: -255.106 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2697.122107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.122107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.985521 (E_RNA) where: Base-Base interactions energy: -1875.324 where: short stacking energy: -750.172 Base-Backbone interact. energy: 1.790 local terms energy: -832.451594 where: bonds (distance) C4'-P energy: -146.668 bonds (distance) P-C4' energy: -165.775 flat angles C4'-P-C4' energy: -183.298 flat angles P-C4'-P energy: -110.126 tors. eta vs tors. theta energy: -226.584 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2588.514380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.514380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.289316 (E_RNA) where: Base-Base interactions energy: -1751.740 where: short stacking energy: -715.896 Base-Backbone interact. energy: 3.672 local terms energy: -845.221672 where: bonds (distance) C4'-P energy: -164.153 bonds (distance) P-C4' energy: -172.911 flat angles C4'-P-C4' energy: -175.881 flat angles P-C4'-P energy: -115.827 tors. eta vs tors. theta energy: -216.450 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2540.738632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.738632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.737602 (E_RNA) where: Base-Base interactions energy: -1762.466 where: short stacking energy: -694.451 Base-Backbone interact. energy: 0.343 local terms energy: -782.614398 where: bonds (distance) C4'-P energy: -147.674 bonds (distance) P-C4' energy: -140.884 flat angles C4'-P-C4' energy: -177.655 flat angles P-C4'-P energy: -114.152 tors. eta vs tors. theta energy: -202.249 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2290.237609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.237609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.926770 (E_RNA) where: Base-Base interactions energy: -1551.465 where: short stacking energy: -632.411 Base-Backbone interact. energy: -2.829 local terms energy: -745.632711 where: bonds (distance) C4'-P energy: -149.058 bonds (distance) P-C4' energy: -150.337 flat angles C4'-P-C4' energy: -155.353 flat angles P-C4'-P energy: -119.404 tors. eta vs tors. theta energy: -171.480 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2149.698218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.698218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.208381 (E_RNA) where: Base-Base interactions energy: -1478.121 where: short stacking energy: -581.277 Base-Backbone interact. energy: 6.053 local terms energy: -689.140120 where: bonds (distance) C4'-P energy: -132.150 bonds (distance) P-C4' energy: -161.586 flat angles C4'-P-C4' energy: -148.683 flat angles P-C4'-P energy: -91.078 tors. eta vs tors. theta energy: -155.644 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1912.303208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.303208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.711870 (E_RNA) where: Base-Base interactions energy: -1278.516 where: short stacking energy: -512.080 Base-Backbone interact. energy: -4.938 local terms energy: -654.258196 where: bonds (distance) C4'-P energy: -142.033 bonds (distance) P-C4' energy: -159.029 flat angles C4'-P-C4' energy: -140.152 flat angles P-C4'-P energy: -76.609 tors. eta vs tors. theta energy: -136.436 Dist. restrs. and SS energy: 25.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -3276.206935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.206935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.348516 (E_RNA) where: Base-Base interactions energy: -2278.510 where: short stacking energy: -933.977 Base-Backbone interact. energy: 1.503 local terms energy: -1002.341411 where: bonds (distance) C4'-P energy: -160.511 bonds (distance) P-C4' energy: -194.443 flat angles C4'-P-C4' energy: -211.651 flat angles P-C4'-P energy: -144.438 tors. eta vs tors. theta energy: -291.298 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -3182.889320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.889320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.869098 (E_RNA) where: Base-Base interactions energy: -2208.785 where: short stacking energy: -913.107 Base-Backbone interact. energy: -2.712 local terms energy: -974.371677 where: bonds (distance) C4'-P energy: -177.266 bonds (distance) P-C4' energy: -184.898 flat angles C4'-P-C4' energy: -206.926 flat angles P-C4'-P energy: -120.709 tors. eta vs tors. theta energy: -284.573 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -3022.338190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.338190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.967971 (E_RNA) where: Base-Base interactions energy: -2069.586 where: short stacking energy: -864.887 Base-Backbone interact. energy: -1.821 local terms energy: -953.560601 where: bonds (distance) C4'-P energy: -179.846 bonds (distance) P-C4' energy: -174.242 flat angles C4'-P-C4' energy: -203.998 flat angles P-C4'-P energy: -127.683 tors. eta vs tors. theta energy: -267.791 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2953.267783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.267783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.316467 (E_RNA) where: Base-Base interactions energy: -2048.437 where: short stacking energy: -855.840 Base-Backbone interact. energy: -0.031 local terms energy: -907.849248 where: bonds (distance) C4'-P energy: -157.863 bonds (distance) P-C4' energy: -148.911 flat angles C4'-P-C4' energy: -204.223 flat angles P-C4'-P energy: -123.664 tors. eta vs tors. theta energy: -273.188 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2775.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.400897 (E_RNA) where: Base-Base interactions energy: -1919.209 where: short stacking energy: -811.350 Base-Backbone interact. energy: -6.381 local terms energy: -857.810735 where: bonds (distance) C4'-P energy: -156.846 bonds (distance) P-C4' energy: -157.441 flat angles C4'-P-C4' energy: -175.518 flat angles P-C4'-P energy: -131.754 tors. eta vs tors. theta energy: -236.252 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2575.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.324779 (E_RNA) where: Base-Base interactions energy: -1790.037 where: short stacking energy: -707.454 Base-Backbone interact. energy: -2.489 local terms energy: -786.798502 where: bonds (distance) C4'-P energy: -161.046 bonds (distance) P-C4' energy: -140.530 flat angles C4'-P-C4' energy: -172.215 flat angles P-C4'-P energy: -90.522 tors. eta vs tors. theta energy: -222.486 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2490.441386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.987497 (E_RNA) where: Base-Base interactions energy: -1688.581 where: short stacking energy: -694.368 Base-Backbone interact. energy: 2.177 local terms energy: -811.584371 where: bonds (distance) C4'-P energy: -140.700 bonds (distance) P-C4' energy: -160.423 flat angles C4'-P-C4' energy: -183.270 flat angles P-C4'-P energy: -101.067 tors. eta vs tors. theta energy: -226.124 Dist. restrs. and SS energy: 7.546 (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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2216.738721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.738721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.351891 (E_RNA) where: Base-Base interactions energy: -1503.695 where: short stacking energy: -597.269 Base-Backbone interact. energy: -1.867 local terms energy: -727.790357 where: bonds (distance) C4'-P energy: -147.309 bonds (distance) P-C4' energy: -164.066 flat angles C4'-P-C4' energy: -167.822 flat angles P-C4'-P energy: -69.172 tors. eta vs tors. theta energy: -179.421 Dist. restrs. and SS energy: 16.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2082.458576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.458576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.818241 (E_RNA) where: Base-Base interactions energy: -1405.153 where: short stacking energy: -574.021 Base-Backbone interact. energy: 5.232 local terms energy: -708.897652 where: bonds (distance) C4'-P energy: -122.781 bonds (distance) P-C4' energy: -143.981 flat angles C4'-P-C4' energy: -179.849 flat angles P-C4'-P energy: -104.311 tors. eta vs tors. theta energy: -157.976 Dist. restrs. and SS energy: 26.360 (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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1944.645157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.645157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.585886 (E_RNA) where: Base-Base interactions energy: -1311.439 where: short stacking energy: -516.263 Base-Backbone interact. energy: 6.559 local terms energy: -661.706391 where: bonds (distance) C4'-P energy: -137.294 bonds (distance) P-C4' energy: -146.475 flat angles C4'-P-C4' energy: -137.461 flat angles P-C4'-P energy: -99.566 tors. eta vs tors. theta energy: -140.909 Dist. restrs. and SS energy: 21.941 (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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -3283.503036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.503036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3286.906812 (E_RNA) where: Base-Base interactions energy: -2317.313 where: short stacking energy: -940.525 Base-Backbone interact. energy: -3.438 local terms energy: -966.155586 where: bonds (distance) C4'-P energy: -167.778 bonds (distance) P-C4' energy: -167.100 flat angles C4'-P-C4' energy: -210.827 flat angles P-C4'-P energy: -123.350 tors. eta vs tors. theta energy: -297.102 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -3158.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.255329 (E_RNA) where: Base-Base interactions energy: -2171.021 where: short stacking energy: -897.167 Base-Backbone interact. energy: -6.015 local terms energy: -985.219151 where: bonds (distance) C4'-P energy: -186.588 bonds (distance) P-C4' energy: -173.621 flat angles C4'-P-C4' energy: -212.731 flat angles P-C4'-P energy: -130.392 tors. eta vs tors. theta energy: -281.888 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2981.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.795734 (E_RNA) where: Base-Base interactions energy: -2074.209 where: short stacking energy: -849.214 Base-Backbone interact. energy: -5.078 local terms energy: -906.508674 where: bonds (distance) C4'-P energy: -160.339 bonds (distance) P-C4' energy: -187.481 flat angles C4'-P-C4' energy: -172.937 flat angles P-C4'-P energy: -131.435 tors. eta vs tors. theta energy: -254.317 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -3002.167882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.167882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.453606 (E_RNA) where: Base-Base interactions energy: -2071.567 where: short stacking energy: -869.572 Base-Backbone interact. energy: -5.365 local terms energy: -928.521772 where: bonds (distance) C4'-P energy: -149.222 bonds (distance) P-C4' energy: -170.383 flat angles C4'-P-C4' energy: -200.543 flat angles P-C4'-P energy: -130.678 tors. eta vs tors. theta energy: -277.696 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2785.598555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.598555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.475330 (E_RNA) where: Base-Base interactions energy: -1911.791 where: short stacking energy: -806.945 Base-Backbone interact. energy: -3.495 local terms energy: -880.188486 where: bonds (distance) C4'-P energy: -153.223 bonds (distance) P-C4' energy: -155.053 flat angles C4'-P-C4' energy: -194.377 flat angles P-C4'-P energy: -127.648 tors. eta vs tors. theta energy: -249.889 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2579.542947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.894718 (E_RNA) where: Base-Base interactions energy: -1762.740 where: short stacking energy: -691.712 Base-Backbone interact. energy: -2.792 local terms energy: -821.362743 where: bonds (distance) C4'-P energy: -152.798 bonds (distance) P-C4' energy: -151.547 flat angles C4'-P-C4' energy: -178.132 flat angles P-C4'-P energy: -119.286 tors. eta vs tors. theta energy: -219.599 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2505.114236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.114236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.881685 (E_RNA) where: Base-Base interactions energy: -1708.352 where: short stacking energy: -723.017 Base-Backbone interact. energy: -4.872 local terms energy: -798.658360 where: bonds (distance) C4'-P energy: -151.598 bonds (distance) P-C4' energy: -166.347 flat angles C4'-P-C4' energy: -168.497 flat angles P-C4'-P energy: -98.759 tors. eta vs tors. theta energy: -213.457 Dist. restrs. and SS energy: 6.767 (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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2293.434677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.434677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.596770 (E_RNA) where: Base-Base interactions energy: -1519.301 where: short stacking energy: -629.929 Base-Backbone interact. energy: 3.416 local terms energy: -790.711404 where: bonds (distance) C4'-P energy: -130.818 bonds (distance) P-C4' energy: -163.200 flat angles C4'-P-C4' energy: -172.864 flat angles P-C4'-P energy: -117.018 tors. eta vs tors. theta energy: -206.813 Dist. restrs. and SS energy: 13.162 (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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2052.066938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.066938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.087179 (E_RNA) where: Base-Base interactions energy: -1368.399 where: short stacking energy: -559.894 Base-Backbone interact. energy: 0.366 local terms energy: -714.054564 where: bonds (distance) C4'-P energy: -135.206 bonds (distance) P-C4' energy: -149.182 flat angles C4'-P-C4' energy: -162.535 flat angles P-C4'-P energy: -90.186 tors. eta vs tors. theta energy: -176.945 Dist. restrs. and SS energy: 30.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1899.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.051854 (E_RNA) where: Base-Base interactions energy: -1297.288 where: short stacking energy: -496.273 Base-Backbone interact. energy: 6.740 local terms energy: -628.504325 where: bonds (distance) C4'-P energy: -132.388 bonds (distance) P-C4' energy: -131.021 flat angles C4'-P-C4' energy: -153.495 flat angles P-C4'-P energy: -98.782 tors. eta vs tors. theta energy: -112.819 Dist. restrs. and SS energy: 19.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3265.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.707753 (E_RNA) where: Base-Base interactions energy: -2261.687 where: short stacking energy: -941.348 Base-Backbone interact. energy: 2.923 local terms energy: -1008.943991 where: bonds (distance) C4'-P energy: -182.107 bonds (distance) P-C4' energy: -189.253 flat angles C4'-P-C4' energy: -201.079 flat angles P-C4'-P energy: -147.011 tors. eta vs tors. theta energy: -289.494 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -3175.216375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3175.216375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.021069 (E_RNA) where: Base-Base interactions energy: -2206.821 where: short stacking energy: -919.782 Base-Backbone interact. energy: -3.423 local terms energy: -971.776887 where: bonds (distance) C4'-P energy: -163.488 bonds (distance) P-C4' energy: -188.844 flat angles C4'-P-C4' energy: -189.662 flat angles P-C4'-P energy: -134.937 tors. eta vs tors. theta energy: -294.846 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: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -3010.570285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.570285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.060456 (E_RNA) where: Base-Base interactions energy: -2096.173 where: short stacking energy: -855.264 Base-Backbone interact. energy: -4.308 local terms energy: -914.580090 where: bonds (distance) C4'-P energy: -151.409 bonds (distance) P-C4' energy: -183.337 flat angles C4'-P-C4' energy: -191.127 flat angles P-C4'-P energy: -119.094 tors. eta vs tors. theta energy: -269.613 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2900.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.927878 (E_RNA) where: Base-Base interactions energy: -1990.744 where: short stacking energy: -815.711 Base-Backbone interact. energy: -1.694 local terms energy: -911.489782 where: bonds (distance) C4'-P energy: -169.204 bonds (distance) P-C4' energy: -170.625 flat angles C4'-P-C4' energy: -192.325 flat angles P-C4'-P energy: -128.439 tors. eta vs tors. theta energy: -250.896 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2777.363291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.363291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.565962 (E_RNA) where: Base-Base interactions energy: -1893.305 where: short stacking energy: -784.148 Base-Backbone interact. energy: -2.083 local terms energy: -888.178468 where: bonds (distance) C4'-P energy: -157.663 bonds (distance) P-C4' energy: -174.803 flat angles C4'-P-C4' energy: -186.562 flat angles P-C4'-P energy: -119.194 tors. eta vs tors. theta energy: -249.956 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2601.158861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.158861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.804403 (E_RNA) where: Base-Base interactions energy: -1782.731 where: short stacking energy: -720.030 Base-Backbone interact. energy: 1.031 local terms energy: -822.104105 where: bonds (distance) C4'-P energy: -165.769 bonds (distance) P-C4' energy: -160.481 flat angles C4'-P-C4' energy: -171.060 flat angles P-C4'-P energy: -102.117 tors. eta vs tors. theta energy: -222.677 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2526.945460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.854442 (E_RNA) where: Base-Base interactions energy: -1734.609 where: short stacking energy: -725.706 Base-Backbone interact. energy: -1.442 local terms energy: -795.802650 where: bonds (distance) C4'-P energy: -155.465 bonds (distance) P-C4' energy: -125.766 flat angles C4'-P-C4' energy: -180.499 flat angles P-C4'-P energy: -115.345 tors. eta vs tors. theta energy: -218.727 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2228.514831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.514831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.150445 (E_RNA) where: Base-Base interactions energy: -1510.315 where: short stacking energy: -603.923 Base-Backbone interact. energy: -0.971 local terms energy: -727.864200 where: bonds (distance) C4'-P energy: -136.799 bonds (distance) P-C4' energy: -154.739 flat angles C4'-P-C4' energy: -156.064 flat angles P-C4'-P energy: -111.057 tors. eta vs tors. theta energy: -169.204 Dist. restrs. and SS energy: 10.636 (S_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: 443 Temperature: 1.300000 Total energy: -2129.852862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.852862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.178309 (E_RNA) where: Base-Base interactions energy: -1476.351 where: short stacking energy: -596.662 Base-Backbone interact. energy: -1.247 local terms energy: -676.580224 where: bonds (distance) C4'-P energy: -127.823 bonds (distance) P-C4' energy: -130.889 flat angles C4'-P-C4' energy: -155.430 flat angles P-C4'-P energy: -92.795 tors. eta vs tors. theta energy: -169.643 Dist. restrs. and SS energy: 24.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1942.012909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.012909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.542887 (E_RNA) where: Base-Base interactions energy: -1319.681 where: short stacking energy: -504.984 Base-Backbone interact. energy: -4.847 local terms energy: -646.014918 where: bonds (distance) C4'-P energy: -130.760 bonds (distance) P-C4' energy: -137.744 flat angles C4'-P-C4' energy: -146.158 flat angles P-C4'-P energy: -85.644 tors. eta vs tors. theta energy: -145.709 Dist. restrs. and SS energy: 28.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3244.304271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.304271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.535450 (E_RNA) where: Base-Base interactions energy: -2260.655 where: short stacking energy: -901.710 Base-Backbone interact. energy: 2.909 local terms energy: -988.789418 where: bonds (distance) C4'-P energy: -189.288 bonds (distance) P-C4' energy: -173.180 flat angles C4'-P-C4' energy: -205.728 flat angles P-C4'-P energy: -127.124 tors. eta vs tors. theta energy: -293.470 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -3143.875603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.875603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.136678 (E_RNA) where: Base-Base interactions energy: -2187.056 where: short stacking energy: -901.294 Base-Backbone interact. energy: -0.271 local terms energy: -962.810237 where: bonds (distance) C4'-P energy: -181.729 bonds (distance) P-C4' energy: -162.529 flat angles C4'-P-C4' energy: -210.581 flat angles P-C4'-P energy: -126.781 tors. eta vs tors. theta energy: -281.191 Dist. restrs. and SS energy: 6.261 (S_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: 444 Temperature: 1.000000 Total energy: -3005.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.612296 (E_RNA) where: Base-Base interactions energy: -2076.806 where: short stacking energy: -852.092 Base-Backbone interact. energy: -3.375 local terms energy: -930.431514 where: bonds (distance) C4'-P energy: -162.692 bonds (distance) P-C4' energy: -169.335 flat angles C4'-P-C4' energy: -192.668 flat angles P-C4'-P energy: -128.847 tors. eta vs tors. theta energy: -276.889 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2903.297876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.044189 (E_RNA) where: Base-Base interactions energy: -1982.693 where: short stacking energy: -815.591 Base-Backbone interact. energy: -1.655 local terms energy: -921.695529 where: bonds (distance) C4'-P energy: -170.225 bonds (distance) P-C4' energy: -179.376 flat angles C4'-P-C4' energy: -180.260 flat angles P-C4'-P energy: -116.248 tors. eta vs tors. theta energy: -275.587 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2723.190875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.190875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.875739 (E_RNA) where: Base-Base interactions energy: -1860.336 where: short stacking energy: -777.356 Base-Backbone interact. energy: 0.077 local terms energy: -869.616925 where: bonds (distance) C4'-P energy: -165.145 bonds (distance) P-C4' energy: -163.974 flat angles C4'-P-C4' energy: -188.993 flat angles P-C4'-P energy: -123.827 tors. eta vs tors. theta energy: -227.677 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2651.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.010037 (E_RNA) where: Base-Base interactions energy: -1807.068 where: short stacking energy: -745.399 Base-Backbone interact. energy: -3.009 local terms energy: -849.933605 where: bonds (distance) C4'-P energy: -156.989 bonds (distance) P-C4' energy: -173.566 flat angles C4'-P-C4' energy: -180.529 flat angles P-C4'-P energy: -95.799 tors. eta vs tors. theta energy: -243.051 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2489.758840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.758840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.112728 (E_RNA) where: Base-Base interactions energy: -1692.668 where: short stacking energy: -711.345 Base-Backbone interact. energy: 4.712 local terms energy: -807.156869 where: bonds (distance) C4'-P energy: -126.700 bonds (distance) P-C4' energy: -167.282 flat angles C4'-P-C4' energy: -179.781 flat angles P-C4'-P energy: -109.493 tors. eta vs tors. theta energy: -223.901 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2262.843742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.843742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.886952 (E_RNA) where: Base-Base interactions energy: -1530.486 where: short stacking energy: -603.931 Base-Backbone interact. energy: -0.146 local terms energy: -751.254390 where: bonds (distance) C4'-P energy: -155.227 bonds (distance) P-C4' energy: -138.257 flat angles C4'-P-C4' energy: -169.223 flat angles P-C4'-P energy: -109.113 tors. eta vs tors. theta energy: -179.434 Dist. restrs. and SS energy: 19.043 (S_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: 444 Temperature: 1.300000 Total energy: -2267.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.598635 (E_RNA) where: Base-Base interactions energy: -1550.014 where: short stacking energy: -615.618 Base-Backbone interact. energy: -2.965 local terms energy: -728.619987 where: bonds (distance) C4'-P energy: -122.542 bonds (distance) P-C4' energy: -149.791 flat angles C4'-P-C4' energy: -160.162 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -198.055 Dist. restrs. and SS energy: 14.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1949.338596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.338596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.328782 (E_RNA) where: Base-Base interactions energy: -1343.829 where: short stacking energy: -518.698 Base-Backbone interact. energy: 5.902 local terms energy: -631.401426 where: bonds (distance) C4'-P energy: -122.931 bonds (distance) P-C4' energy: -141.015 flat angles C4'-P-C4' energy: -130.385 flat angles P-C4'-P energy: -91.022 tors. eta vs tors. theta energy: -146.049 Dist. restrs. and SS energy: 19.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3275.081440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.081440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.671308 (E_RNA) where: Base-Base interactions energy: -2274.197 where: short stacking energy: -923.901 Base-Backbone interact. energy: 1.088 local terms energy: -1005.562396 where: bonds (distance) C4'-P energy: -188.748 bonds (distance) P-C4' energy: -166.910 flat angles C4'-P-C4' energy: -216.315 flat angles P-C4'-P energy: -144.690 tors. eta vs tors. theta energy: -288.899 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -3135.211074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.211074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.421720 (E_RNA) where: Base-Base interactions energy: -2171.592 where: short stacking energy: -931.756 Base-Backbone interact. energy: -1.705 local terms energy: -969.124994 where: bonds (distance) C4'-P energy: -176.129 bonds (distance) P-C4' energy: -155.423 flat angles C4'-P-C4' energy: -204.588 flat angles P-C4'-P energy: -132.232 tors. eta vs tors. theta energy: -300.753 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -3017.779452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.779452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.948932 (E_RNA) where: Base-Base interactions energy: -2060.974 where: short stacking energy: -855.899 Base-Backbone interact. energy: -0.922 local terms energy: -962.052347 where: bonds (distance) C4'-P energy: -171.221 bonds (distance) P-C4' energy: -180.327 flat angles C4'-P-C4' energy: -207.746 flat angles P-C4'-P energy: -128.060 tors. eta vs tors. theta energy: -274.699 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2890.521775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.521775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.676545 (E_RNA) where: Base-Base interactions energy: -1980.189 where: short stacking energy: -817.886 Base-Backbone interact. energy: 0.626 local terms energy: -915.113559 where: bonds (distance) C4'-P energy: -170.665 bonds (distance) P-C4' energy: -161.444 flat angles C4'-P-C4' energy: -192.339 flat angles P-C4'-P energy: -128.733 tors. eta vs tors. theta energy: -261.934 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2740.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.259680 (E_RNA) where: Base-Base interactions energy: -1879.433 where: short stacking energy: -751.056 Base-Backbone interact. energy: 1.975 local terms energy: -871.801732 where: bonds (distance) C4'-P energy: -158.963 bonds (distance) P-C4' energy: -150.714 flat angles C4'-P-C4' energy: -206.685 flat angles P-C4'-P energy: -125.741 tors. eta vs tors. theta energy: -229.697 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2592.170090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.170090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.083688 (E_RNA) where: Base-Base interactions energy: -1798.043 where: short stacking energy: -741.959 Base-Backbone interact. energy: 3.638 local terms energy: -807.678499 where: bonds (distance) C4'-P energy: -166.288 bonds (distance) P-C4' energy: -143.694 flat angles C4'-P-C4' energy: -174.723 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -222.671 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2539.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.740887 (E_RNA) where: Base-Base interactions energy: -1737.308 where: short stacking energy: -715.523 Base-Backbone interact. energy: 2.442 local terms energy: -808.874639 where: bonds (distance) C4'-P energy: -154.354 bonds (distance) P-C4' energy: -151.438 flat angles C4'-P-C4' energy: -184.711 flat angles P-C4'-P energy: -94.245 tors. eta vs tors. theta energy: -224.126 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: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2236.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.941837 (E_RNA) where: Base-Base interactions energy: -1522.377 where: short stacking energy: -585.660 Base-Backbone interact. energy: -1.984 local terms energy: -722.581173 where: bonds (distance) C4'-P energy: -167.522 bonds (distance) P-C4' energy: -161.660 flat angles C4'-P-C4' energy: -150.730 flat angles P-C4'-P energy: -87.535 tors. eta vs tors. theta energy: -155.134 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2191.177984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.778146 (E_RNA) where: Base-Base interactions energy: -1467.560 where: short stacking energy: -585.478 Base-Backbone interact. energy: -3.572 local terms energy: -732.645869 where: bonds (distance) C4'-P energy: -121.820 bonds (distance) P-C4' energy: -142.376 flat angles C4'-P-C4' energy: -165.903 flat angles P-C4'-P energy: -118.626 tors. eta vs tors. theta energy: -183.921 Dist. restrs. and SS energy: 12.600 (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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1962.279502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.279502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.012315 (E_RNA) where: Base-Base interactions energy: -1307.995 where: short stacking energy: -501.890 Base-Backbone interact. energy: -1.957 local terms energy: -683.059908 where: bonds (distance) C4'-P energy: -148.392 bonds (distance) P-C4' energy: -139.867 flat angles C4'-P-C4' energy: -152.788 flat angles P-C4'-P energy: -97.232 tors. eta vs tors. theta energy: -144.781 Dist. restrs. and SS energy: 30.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3243.258815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.081183 (E_RNA) where: Base-Base interactions energy: -2264.586 where: short stacking energy: -900.370 Base-Backbone interact. energy: -3.872 local terms energy: -977.623082 where: bonds (distance) C4'-P energy: -173.384 bonds (distance) P-C4' energy: -188.435 flat angles C4'-P-C4' energy: -204.295 flat angles P-C4'-P energy: -122.147 tors. eta vs tors. theta energy: -289.362 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -3152.275729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.275729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.845705 (E_RNA) where: Base-Base interactions energy: -2150.662 where: short stacking energy: -886.332 Base-Backbone interact. energy: -4.057 local terms energy: -1001.127547 where: bonds (distance) C4'-P energy: -188.853 bonds (distance) P-C4' energy: -194.066 flat angles C4'-P-C4' energy: -202.307 flat angles P-C4'-P energy: -134.563 tors. eta vs tors. theta energy: -281.339 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -3001.659642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.659642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.491377 (E_RNA) where: Base-Base interactions energy: -2105.341 where: short stacking energy: -837.182 Base-Backbone interact. energy: -2.673 local terms energy: -900.477841 where: bonds (distance) C4'-P energy: -156.217 bonds (distance) P-C4' energy: -163.442 flat angles C4'-P-C4' energy: -195.221 flat angles P-C4'-P energy: -119.448 tors. eta vs tors. theta energy: -266.150 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2894.260233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.260233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.574581 (E_RNA) where: Base-Base interactions energy: -1986.537 where: short stacking energy: -838.982 Base-Backbone interact. energy: -1.536 local terms energy: -911.501483 where: bonds (distance) C4'-P energy: -167.469 bonds (distance) P-C4' energy: -173.926 flat angles C4'-P-C4' energy: -188.522 flat angles P-C4'-P energy: -124.465 tors. eta vs tors. theta energy: -257.119 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2826.368791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.368791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.765056 (E_RNA) where: Base-Base interactions energy: -1952.743 where: short stacking energy: -813.935 Base-Backbone interact. energy: 0.130 local terms energy: -881.151815 where: bonds (distance) C4'-P energy: -149.033 bonds (distance) P-C4' energy: -158.423 flat angles C4'-P-C4' energy: -177.802 flat angles P-C4'-P energy: -130.561 tors. eta vs tors. theta energy: -265.333 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2639.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.374763 (E_RNA) where: Base-Base interactions energy: -1815.616 where: short stacking energy: -718.893 Base-Backbone interact. energy: -1.229 local terms energy: -826.529530 where: bonds (distance) C4'-P energy: -162.904 bonds (distance) P-C4' energy: -154.938 flat angles C4'-P-C4' energy: -192.894 flat angles P-C4'-P energy: -109.647 tors. eta vs tors. theta energy: -206.145 Dist. restrs. and SS energy: 4.350 (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: 446 Temperature: 1.200000 Total energy: -2537.925229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.925229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.356723 (E_RNA) where: Base-Base interactions energy: -1753.861 where: short stacking energy: -700.394 Base-Backbone interact. energy: -3.285 local terms energy: -785.210165 where: bonds (distance) C4'-P energy: -152.432 bonds (distance) P-C4' energy: -152.345 flat angles C4'-P-C4' energy: -166.663 flat angles P-C4'-P energy: -109.453 tors. eta vs tors. theta energy: -204.317 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2258.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.263959 (E_RNA) where: Base-Base interactions energy: -1542.821 where: short stacking energy: -637.931 Base-Backbone interact. energy: -2.944 local terms energy: -726.499391 where: bonds (distance) C4'-P energy: -148.114 bonds (distance) P-C4' energy: -135.183 flat angles C4'-P-C4' energy: -171.561 flat angles P-C4'-P energy: -95.198 tors. eta vs tors. theta energy: -176.444 Dist. restrs. and SS energy: 13.639 (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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2171.766348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.213809 (E_RNA) where: Base-Base interactions energy: -1490.377 where: short stacking energy: -619.984 Base-Backbone interact. energy: -1.763 local terms energy: -699.073404 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -142.619 flat angles C4'-P-C4' energy: -172.066 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -174.370 Dist. restrs. and SS energy: 19.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1939.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.493645 (E_RNA) where: Base-Base interactions energy: -1276.641 where: short stacking energy: -519.252 Base-Backbone interact. energy: -6.403 local terms energy: -680.449483 where: bonds (distance) C4'-P energy: -144.266 bonds (distance) P-C4' energy: -151.895 flat angles C4'-P-C4' energy: -153.239 flat angles P-C4'-P energy: -103.504 tors. eta vs tors. theta energy: -127.546 Dist. restrs. and SS energy: 24.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3271.306798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.306798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3273.427099 (E_RNA) where: Base-Base interactions energy: -2273.557 where: short stacking energy: -932.915 Base-Backbone interact. energy: 1.819 local terms energy: -1001.689867 where: bonds (distance) C4'-P energy: -179.863 bonds (distance) P-C4' energy: -192.847 flat angles C4'-P-C4' energy: -209.439 flat angles P-C4'-P energy: -128.039 tors. eta vs tors. theta energy: -291.502 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -3181.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.047244 (E_RNA) where: Base-Base interactions energy: -2178.289 where: short stacking energy: -917.972 Base-Backbone interact. energy: -1.292 local terms energy: -1005.465738 where: bonds (distance) C4'-P energy: -181.509 bonds (distance) P-C4' energy: -182.422 flat angles C4'-P-C4' energy: -204.914 flat angles P-C4'-P energy: -143.903 tors. eta vs tors. theta energy: -292.718 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -3044.283653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.283653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.471290 (E_RNA) where: Base-Base interactions energy: -2106.447 where: short stacking energy: -846.247 Base-Backbone interact. energy: -0.729 local terms energy: -942.295338 where: bonds (distance) C4'-P energy: -157.585 bonds (distance) P-C4' energy: -169.657 flat angles C4'-P-C4' energy: -207.196 flat angles P-C4'-P energy: -133.900 tors. eta vs tors. theta energy: -273.957 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2849.422654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.422654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.884123 (E_RNA) where: Base-Base interactions energy: -1972.834 where: short stacking energy: -807.722 Base-Backbone interact. energy: -1.723 local terms energy: -878.326393 where: bonds (distance) C4'-P energy: -145.865 bonds (distance) P-C4' energy: -160.399 flat angles C4'-P-C4' energy: -196.014 flat angles P-C4'-P energy: -128.712 tors. eta vs tors. theta energy: -247.336 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2758.201276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.201276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.155230 (E_RNA) where: Base-Base interactions energy: -1890.310 where: short stacking energy: -781.891 Base-Backbone interact. energy: -2.592 local terms energy: -873.252871 where: bonds (distance) C4'-P energy: -159.594 bonds (distance) P-C4' energy: -158.305 flat angles C4'-P-C4' energy: -190.395 flat angles P-C4'-P energy: -116.302 tors. eta vs tors. theta energy: -248.657 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2669.119071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.119071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.937521 (E_RNA) where: Base-Base interactions energy: -1817.911 where: short stacking energy: -740.872 Base-Backbone interact. energy: 1.168 local terms energy: -857.195225 where: bonds (distance) C4'-P energy: -160.447 bonds (distance) P-C4' energy: -154.615 flat angles C4'-P-C4' energy: -182.028 flat angles P-C4'-P energy: -135.072 tors. eta vs tors. theta energy: -225.034 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2522.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.495924 (E_RNA) where: Base-Base interactions energy: -1693.001 where: short stacking energy: -681.432 Base-Backbone interact. energy: -1.459 local terms energy: -834.036061 where: bonds (distance) C4'-P energy: -149.718 bonds (distance) P-C4' energy: -180.359 flat angles C4'-P-C4' energy: -183.031 flat angles P-C4'-P energy: -115.875 tors. eta vs tors. theta energy: -205.053 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2264.098275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.098275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.916886 (E_RNA) where: Base-Base interactions energy: -1524.164 where: short stacking energy: -630.911 Base-Backbone interact. energy: -0.288 local terms energy: -749.465519 where: bonds (distance) C4'-P energy: -128.579 bonds (distance) P-C4' energy: -155.367 flat angles C4'-P-C4' energy: -173.477 flat angles P-C4'-P energy: -111.201 tors. eta vs tors. theta energy: -180.841 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -2171.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.688192 (E_RNA) where: Base-Base interactions energy: -1477.157 where: short stacking energy: -602.198 Base-Backbone interact. energy: -0.099 local terms energy: -715.432170 where: bonds (distance) C4'-P energy: -147.185 bonds (distance) P-C4' energy: -166.132 flat angles C4'-P-C4' energy: -147.461 flat angles P-C4'-P energy: -98.645 tors. eta vs tors. theta energy: -156.010 Dist. restrs. and SS energy: 21.227 (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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1975.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.396587 (E_RNA) where: Base-Base interactions energy: -1311.685 where: short stacking energy: -503.964 Base-Backbone interact. energy: -3.858 local terms energy: -679.852874 where: bonds (distance) C4'-P energy: -151.263 bonds (distance) P-C4' energy: -117.112 flat angles C4'-P-C4' energy: -164.163 flat angles P-C4'-P energy: -86.147 tors. eta vs tors. theta energy: -161.167 Dist. restrs. and SS energy: 19.649 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -3266.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3266.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3268.818060 (E_RNA) where: Base-Base interactions energy: -2274.945 where: short stacking energy: -922.055 Base-Backbone interact. energy: 2.098 local terms energy: -995.971515 where: bonds (distance) C4'-P energy: -181.781 bonds (distance) P-C4' energy: -195.863 flat angles C4'-P-C4' energy: -195.181 flat angles P-C4'-P energy: -130.909 tors. eta vs tors. theta energy: -292.238 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -3194.451571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.451571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3199.252818 (E_RNA) where: Base-Base interactions energy: -2228.385 where: short stacking energy: -914.622 Base-Backbone interact. energy: -1.410 local terms energy: -969.457116 where: bonds (distance) C4'-P energy: -177.126 bonds (distance) P-C4' energy: -180.774 flat angles C4'-P-C4' energy: -199.586 flat angles P-C4'-P energy: -121.253 tors. eta vs tors. theta energy: -290.719 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -3017.546299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.546299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.547541 (E_RNA) where: Base-Base interactions energy: -2094.570 where: short stacking energy: -852.381 Base-Backbone interact. energy: -3.823 local terms energy: -927.155133 where: bonds (distance) C4'-P energy: -183.007 bonds (distance) P-C4' energy: -163.102 flat angles C4'-P-C4' energy: -189.298 flat angles P-C4'-P energy: -120.351 tors. eta vs tors. theta energy: -271.398 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: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2861.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.881304 (E_RNA) where: Base-Base interactions energy: -1959.640 where: short stacking energy: -780.996 Base-Backbone interact. energy: 1.187 local terms energy: -907.427655 where: bonds (distance) C4'-P energy: -186.964 bonds (distance) P-C4' energy: -160.734 flat angles C4'-P-C4' energy: -193.492 flat angles P-C4'-P energy: -127.789 tors. eta vs tors. theta energy: -238.448 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2814.094022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.094022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.624680 (E_RNA) where: Base-Base interactions energy: -1946.543 where: short stacking energy: -806.666 Base-Backbone interact. energy: -3.947 local terms energy: -872.134993 where: bonds (distance) C4'-P energy: -142.156 bonds (distance) P-C4' energy: -139.545 flat angles C4'-P-C4' energy: -195.261 flat angles P-C4'-P energy: -127.219 tors. eta vs tors. theta energy: -267.954 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2640.754302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.754302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.081765 (E_RNA) where: Base-Base interactions energy: -1811.431 where: short stacking energy: -728.674 Base-Backbone interact. energy: -4.369 local terms energy: -828.281547 where: bonds (distance) C4'-P energy: -142.248 bonds (distance) P-C4' energy: -164.593 flat angles C4'-P-C4' energy: -163.566 flat angles P-C4'-P energy: -120.825 tors. eta vs tors. theta energy: -237.049 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2448.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.415026 (E_RNA) where: Base-Base interactions energy: -1663.075 where: short stacking energy: -692.042 Base-Backbone interact. energy: -3.499 local terms energy: -792.841792 where: bonds (distance) C4'-P energy: -150.268 bonds (distance) P-C4' energy: -155.588 flat angles C4'-P-C4' energy: -171.884 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -220.906 Dist. restrs. and SS energy: 11.083 (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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2309.617586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.617586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.586629 (E_RNA) where: Base-Base interactions energy: -1573.002 where: short stacking energy: -646.447 Base-Backbone interact. energy: -0.620 local terms energy: -749.964210 where: bonds (distance) C4'-P energy: -148.224 bonds (distance) P-C4' energy: -135.144 flat angles C4'-P-C4' energy: -159.577 flat angles P-C4'-P energy: -107.952 tors. eta vs tors. theta energy: -199.067 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -2124.964918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.964918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.435645 (E_RNA) where: Base-Base interactions energy: -1480.133 where: short stacking energy: -570.018 Base-Backbone interact. energy: 1.277 local terms energy: -666.578933 where: bonds (distance) C4'-P energy: -129.520 bonds (distance) P-C4' energy: -122.576 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -166.134 Dist. restrs. and SS energy: 20.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1945.634853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.634853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.657062 (E_RNA) where: Base-Base interactions energy: -1287.692 where: short stacking energy: -513.884 Base-Backbone interact. energy: 6.748 local terms energy: -687.712959 where: bonds (distance) C4'-P energy: -145.022 bonds (distance) P-C4' energy: -143.799 flat angles C4'-P-C4' energy: -159.947 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -135.820 Dist. restrs. and SS energy: 23.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -3312.225642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.225642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3316.092583 (E_RNA) where: Base-Base interactions energy: -2303.072 where: short stacking energy: -934.029 Base-Backbone interact. energy: -4.662 local terms energy: -1008.358771 where: bonds (distance) C4'-P energy: -163.305 bonds (distance) P-C4' energy: -182.516 flat angles C4'-P-C4' energy: -213.383 flat angles P-C4'-P energy: -153.609 tors. eta vs tors. theta energy: -295.545 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -3172.485372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.485372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3178.429974 (E_RNA) where: Base-Base interactions energy: -2172.783 where: short stacking energy: -877.898 Base-Backbone interact. energy: -5.026 local terms energy: -1000.621118 where: bonds (distance) C4'-P energy: -186.104 bonds (distance) P-C4' energy: -179.739 flat angles C4'-P-C4' energy: -214.238 flat angles P-C4'-P energy: -138.517 tors. eta vs tors. theta energy: -282.023 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -3040.335069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.335069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.599951 (E_RNA) where: Base-Base interactions energy: -2124.980 where: short stacking energy: -852.636 Base-Backbone interact. energy: -0.053 local terms energy: -919.566588 where: bonds (distance) C4'-P energy: -182.252 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -186.239 flat angles P-C4'-P energy: -135.303 tors. eta vs tors. theta energy: -270.020 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2893.519338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.519338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.681574 (E_RNA) where: Base-Base interactions energy: -1974.376 where: short stacking energy: -840.553 Base-Backbone interact. energy: -2.891 local terms energy: -923.414445 where: bonds (distance) C4'-P energy: -163.168 bonds (distance) P-C4' energy: -148.724 flat angles C4'-P-C4' energy: -201.941 flat angles P-C4'-P energy: -134.771 tors. eta vs tors. theta energy: -274.811 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2782.666377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.666377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.965676 (E_RNA) where: Base-Base interactions energy: -1935.145 where: short stacking energy: -793.413 Base-Backbone interact. energy: -2.170 local terms energy: -851.650704 where: bonds (distance) C4'-P energy: -171.298 bonds (distance) P-C4' energy: -147.942 flat angles C4'-P-C4' energy: -185.490 flat angles P-C4'-P energy: -106.627 tors. eta vs tors. theta energy: -240.294 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2708.459676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.329731 (E_RNA) where: Base-Base interactions energy: -1890.712 where: short stacking energy: -766.749 Base-Backbone interact. energy: 1.122 local terms energy: -823.739072 where: bonds (distance) C4'-P energy: -151.556 bonds (distance) P-C4' energy: -151.127 flat angles C4'-P-C4' energy: -172.272 flat angles P-C4'-P energy: -123.100 tors. eta vs tors. theta energy: -225.684 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2524.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.919295 (E_RNA) where: Base-Base interactions energy: -1727.787 where: short stacking energy: -711.066 Base-Backbone interact. energy: -0.994 local terms energy: -802.138834 where: bonds (distance) C4'-P energy: -158.160 bonds (distance) P-C4' energy: -145.424 flat angles C4'-P-C4' energy: -173.896 flat angles P-C4'-P energy: -106.686 tors. eta vs tors. theta energy: -217.972 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2308.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.732554 (E_RNA) where: Base-Base interactions energy: -1576.940 where: short stacking energy: -633.833 Base-Backbone interact. energy: -1.205 local terms energy: -741.587686 where: bonds (distance) C4'-P energy: -147.171 bonds (distance) P-C4' energy: -134.527 flat angles C4'-P-C4' energy: -160.809 flat angles P-C4'-P energy: -109.679 tors. eta vs tors. theta energy: -189.402 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2128.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.133020 (E_RNA) where: Base-Base interactions energy: -1423.155 where: short stacking energy: -575.686 Base-Backbone interact. energy: 0.942 local terms energy: -719.920037 where: bonds (distance) C4'-P energy: -123.789 bonds (distance) P-C4' energy: -150.843 flat angles C4'-P-C4' energy: -156.424 flat angles P-C4'-P energy: -116.850 tors. eta vs tors. theta energy: -172.015 Dist. restrs. and SS energy: 13.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1912.490182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.490182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.380941 (E_RNA) where: Base-Base interactions energy: -1316.275 where: short stacking energy: -549.323 Base-Backbone interact. energy: 7.588 local terms energy: -637.693555 where: bonds (distance) C4'-P energy: -123.623 bonds (distance) P-C4' energy: -142.886 flat angles C4'-P-C4' energy: -142.835 flat angles P-C4'-P energy: -77.340 tors. eta vs tors. theta energy: -151.010 Dist. restrs. and SS energy: 33.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3285.139630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.139630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3288.693264 (E_RNA) where: Base-Base interactions energy: -2295.708 where: short stacking energy: -932.925 Base-Backbone interact. energy: -0.412 local terms energy: -992.573254 where: bonds (distance) C4'-P energy: -169.382 bonds (distance) P-C4' energy: -184.867 flat angles C4'-P-C4' energy: -213.981 flat angles P-C4'-P energy: -132.764 tors. eta vs tors. theta energy: -291.580 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -3166.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.951015 (E_RNA) where: Base-Base interactions energy: -2197.603 where: short stacking energy: -925.144 Base-Backbone interact. energy: -3.230 local terms energy: -971.118797 where: bonds (distance) C4'-P energy: -159.735 bonds (distance) P-C4' energy: -182.316 flat angles C4'-P-C4' energy: -194.546 flat angles P-C4'-P energy: -143.786 tors. eta vs tors. theta energy: -290.736 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -3050.986462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.378848 (E_RNA) where: Base-Base interactions energy: -2136.754 where: short stacking energy: -894.559 Base-Backbone interact. energy: -2.905 local terms energy: -916.719657 where: bonds (distance) C4'-P energy: -139.483 bonds (distance) P-C4' energy: -153.831 flat angles C4'-P-C4' energy: -209.037 flat angles P-C4'-P energy: -145.188 tors. eta vs tors. theta energy: -269.180 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2915.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.724524 (E_RNA) where: Base-Base interactions energy: -1980.941 where: short stacking energy: -828.040 Base-Backbone interact. energy: -3.415 local terms energy: -939.368205 where: bonds (distance) C4'-P energy: -169.421 bonds (distance) P-C4' energy: -171.786 flat angles C4'-P-C4' energy: -199.300 flat angles P-C4'-P energy: -130.786 tors. eta vs tors. theta energy: -268.076 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2789.100896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.100896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.615186 (E_RNA) where: Base-Base interactions energy: -1919.475 where: short stacking energy: -785.724 Base-Backbone interact. energy: -5.079 local terms energy: -868.062022 where: bonds (distance) C4'-P energy: -150.979 bonds (distance) P-C4' energy: -182.428 flat angles C4'-P-C4' energy: -185.341 flat angles P-C4'-P energy: -103.649 tors. eta vs tors. theta energy: -245.665 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2666.698131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.698131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.723941 (E_RNA) where: Base-Base interactions energy: -1865.645 where: short stacking energy: -768.567 Base-Backbone interact. energy: 2.098 local terms energy: -805.176888 where: bonds (distance) C4'-P energy: -120.511 bonds (distance) P-C4' energy: -145.165 flat angles C4'-P-C4' energy: -178.884 flat angles P-C4'-P energy: -119.996 tors. eta vs tors. theta energy: -240.621 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2453.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.071388 (E_RNA) where: Base-Base interactions energy: -1668.719 where: short stacking energy: -688.496 Base-Backbone interact. energy: 2.705 local terms energy: -794.057448 where: bonds (distance) C4'-P energy: -139.955 bonds (distance) P-C4' energy: -159.253 flat angles C4'-P-C4' energy: -167.077 flat angles P-C4'-P energy: -104.866 tors. eta vs tors. theta energy: -222.906 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2256.691715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.691715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.521172 (E_RNA) where: Base-Base interactions energy: -1508.372 where: short stacking energy: -628.023 Base-Backbone interact. energy: -0.918 local terms energy: -759.230570 where: bonds (distance) C4'-P energy: -159.881 bonds (distance) P-C4' energy: -139.367 flat angles C4'-P-C4' energy: -159.266 flat angles P-C4'-P energy: -109.377 tors. eta vs tors. theta energy: -191.339 Dist. restrs. and SS energy: 11.829 (S_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: 450 Temperature: 1.300000 Total energy: -2127.643057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.643057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.945859 (E_RNA) where: Base-Base interactions energy: -1459.882 where: short stacking energy: -571.632 Base-Backbone interact. energy: 0.105 local terms energy: -687.169379 where: bonds (distance) C4'-P energy: -136.715 bonds (distance) P-C4' energy: -157.428 flat angles C4'-P-C4' energy: -145.050 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -168.262 Dist. restrs. and SS energy: 19.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1896.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.712621 (E_RNA) where: Base-Base interactions energy: -1272.109 where: short stacking energy: -514.352 Base-Backbone interact. energy: 3.102 local terms energy: -650.705852 where: bonds (distance) C4'-P energy: -139.429 bonds (distance) P-C4' energy: -140.583 flat angles C4'-P-C4' energy: -160.474 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -125.808 Dist. restrs. and SS energy: 23.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3235.349047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3235.349047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3239.547922 (E_RNA) where: Base-Base interactions energy: -2220.350 where: short stacking energy: -894.610 Base-Backbone interact. energy: 0.310 local terms energy: -1019.507854 where: bonds (distance) C4'-P energy: -180.476 bonds (distance) P-C4' energy: -191.012 flat angles C4'-P-C4' energy: -223.285 flat angles P-C4'-P energy: -138.811 tors. eta vs tors. theta energy: -285.924 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -3185.082134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.082134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.286580 (E_RNA) where: Base-Base interactions energy: -2191.718 where: short stacking energy: -904.055 Base-Backbone interact. energy: 1.055 local terms energy: -999.623788 where: bonds (distance) C4'-P energy: -177.152 bonds (distance) P-C4' energy: -166.300 flat angles C4'-P-C4' energy: -223.540 flat angles P-C4'-P energy: -138.184 tors. eta vs tors. theta energy: -294.448 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -3017.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.061573 (E_RNA) where: Base-Base interactions energy: -2083.398 where: short stacking energy: -857.900 Base-Backbone interact. energy: -2.133 local terms energy: -938.530064 where: bonds (distance) C4'-P energy: -164.194 bonds (distance) P-C4' energy: -182.620 flat angles C4'-P-C4' energy: -189.555 flat angles P-C4'-P energy: -137.148 tors. eta vs tors. theta energy: -265.012 Dist. restrs. and SS energy: 6.556 (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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2926.023651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.023651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.255308 (E_RNA) where: Base-Base interactions energy: -2005.388 where: short stacking energy: -853.805 Base-Backbone interact. energy: -3.389 local terms energy: -927.478050 where: bonds (distance) C4'-P energy: -155.784 bonds (distance) P-C4' energy: -168.061 flat angles C4'-P-C4' energy: -195.919 flat angles P-C4'-P energy: -136.518 tors. eta vs tors. theta energy: -271.196 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2789.176783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.176783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.103450 (E_RNA) where: Base-Base interactions energy: -1909.630 where: short stacking energy: -800.419 Base-Backbone interact. energy: -2.892 local terms energy: -881.581200 where: bonds (distance) C4'-P energy: -179.501 bonds (distance) P-C4' energy: -151.623 flat angles C4'-P-C4' energy: -188.204 flat angles P-C4'-P energy: -110.844 tors. eta vs tors. theta energy: -251.410 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2714.921891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.921891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.529660 (E_RNA) where: Base-Base interactions energy: -1834.452 where: short stacking energy: -781.449 Base-Backbone interact. energy: -4.385 local terms energy: -879.692878 where: bonds (distance) C4'-P energy: -142.806 bonds (distance) P-C4' energy: -175.186 flat angles C4'-P-C4' energy: -192.791 flat angles P-C4'-P energy: -121.305 tors. eta vs tors. theta energy: -247.605 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2467.330295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.330295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.220232 (E_RNA) where: Base-Base interactions energy: -1687.183 where: short stacking energy: -686.550 Base-Backbone interact. energy: -2.733 local terms energy: -782.303984 where: bonds (distance) C4'-P energy: -147.977 bonds (distance) P-C4' energy: -146.786 flat angles C4'-P-C4' energy: -158.604 flat angles P-C4'-P energy: -122.558 tors. eta vs tors. theta energy: -206.379 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2264.194767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.194767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.610284 (E_RNA) where: Base-Base interactions energy: -1541.060 where: short stacking energy: -643.131 Base-Backbone interact. energy: -2.257 local terms energy: -731.294094 where: bonds (distance) C4'-P energy: -145.564 bonds (distance) P-C4' energy: -140.582 flat angles C4'-P-C4' energy: -169.598 flat angles P-C4'-P energy: -93.064 tors. eta vs tors. theta energy: -182.486 Dist. restrs. and SS energy: 10.416 (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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2070.644662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.644662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.135767 (E_RNA) where: Base-Base interactions energy: -1423.368 where: short stacking energy: -559.720 Base-Backbone interact. energy: 3.994 local terms energy: -676.762313 where: bonds (distance) C4'-P energy: -138.033 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -176.457 flat angles P-C4'-P energy: -79.080 tors. eta vs tors. theta energy: -154.709 Dist. restrs. and SS energy: 25.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1892.396101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.396101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.801322 (E_RNA) where: Base-Base interactions energy: -1266.770 where: short stacking energy: -496.188 Base-Backbone interact. energy: 0.971 local terms energy: -651.002065 where: bonds (distance) C4'-P energy: -144.161 bonds (distance) P-C4' energy: -151.008 flat angles C4'-P-C4' energy: -139.075 flat angles P-C4'-P energy: -86.197 tors. eta vs tors. theta energy: -130.562 Dist. restrs. and SS energy: 24.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -3222.982720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3222.982720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3226.940641 (E_RNA) where: Base-Base interactions energy: -2236.310 where: short stacking energy: -927.633 Base-Backbone interact. energy: 1.518 local terms energy: -992.148703 where: bonds (distance) C4'-P energy: -186.749 bonds (distance) P-C4' energy: -173.431 flat angles C4'-P-C4' energy: -211.082 flat angles P-C4'-P energy: -131.843 tors. eta vs tors. theta energy: -289.044 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: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -3131.561815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.561815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.641905 (E_RNA) where: Base-Base interactions energy: -2151.649 where: short stacking energy: -869.570 Base-Backbone interact. energy: -0.072 local terms energy: -986.920788 where: bonds (distance) C4'-P energy: -183.619 bonds (distance) P-C4' energy: -183.218 flat angles C4'-P-C4' energy: -207.701 flat angles P-C4'-P energy: -146.463 tors. eta vs tors. theta energy: -265.920 Dist. restrs. and SS energy: 7.080 (S_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: -3026.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.482925 (E_RNA) where: Base-Base interactions energy: -2079.509 where: short stacking energy: -851.107 Base-Backbone interact. energy: -2.647 local terms energy: -950.326624 where: bonds (distance) C4'-P energy: -168.584 bonds (distance) P-C4' energy: -168.716 flat angles C4'-P-C4' energy: -201.335 flat angles P-C4'-P energy: -136.951 tors. eta vs tors. theta energy: -274.742 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2892.541759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.541759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.256546 (E_RNA) where: Base-Base interactions energy: -1974.424 where: short stacking energy: -837.588 Base-Backbone interact. energy: 0.248 local terms energy: -926.080836 where: bonds (distance) C4'-P energy: -165.295 bonds (distance) P-C4' energy: -183.856 flat angles C4'-P-C4' energy: -188.818 flat angles P-C4'-P energy: -125.260 tors. eta vs tors. theta energy: -262.852 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2766.233701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.233701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.812745 (E_RNA) where: Base-Base interactions energy: -1878.785 where: short stacking energy: -767.535 Base-Backbone interact. energy: -4.575 local terms energy: -886.452190 where: bonds (distance) C4'-P energy: -159.597 bonds (distance) P-C4' energy: -168.079 flat angles C4'-P-C4' energy: -189.472 flat angles P-C4'-P energy: -122.196 tors. eta vs tors. theta energy: -247.109 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2689.338339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.338339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.179882 (E_RNA) where: Base-Base interactions energy: -1848.807 where: short stacking energy: -767.270 Base-Backbone interact. energy: 0.663 local terms energy: -846.035688 where: bonds (distance) C4'-P energy: -168.816 bonds (distance) P-C4' energy: -141.820 flat angles C4'-P-C4' energy: -188.720 flat angles P-C4'-P energy: -112.936 tors. eta vs tors. theta energy: -233.743 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2523.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.379625 (E_RNA) where: Base-Base interactions energy: -1728.530 where: short stacking energy: -698.130 Base-Backbone interact. energy: -4.420 local terms energy: -795.430025 where: bonds (distance) C4'-P energy: -160.763 bonds (distance) P-C4' energy: -165.926 flat angles C4'-P-C4' energy: -153.574 flat angles P-C4'-P energy: -98.262 tors. eta vs tors. theta energy: -216.906 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2240.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.750485 (E_RNA) where: Base-Base interactions energy: -1535.096 where: short stacking energy: -643.293 Base-Backbone interact. energy: -3.127 local terms energy: -718.527025 where: bonds (distance) C4'-P energy: -142.495 bonds (distance) P-C4' energy: -134.369 flat angles C4'-P-C4' energy: -157.160 flat angles P-C4'-P energy: -104.197 tors. eta vs tors. theta energy: -180.306 Dist. restrs. and SS energy: 16.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -2056.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.812304 (E_RNA) where: Base-Base interactions energy: -1389.372 where: short stacking energy: -551.586 Base-Backbone interact. energy: -1.794 local terms energy: -690.646715 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -165.510 flat angles C4'-P-C4' energy: -142.660 flat angles P-C4'-P energy: -90.822 tors. eta vs tors. theta energy: -156.377 Dist. restrs. and SS energy: 25.034 (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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1955.021864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.021864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.337022 (E_RNA) where: Base-Base interactions energy: -1325.045 where: short stacking energy: -504.721 Base-Backbone interact. energy: -4.565 local terms energy: -649.727350 where: bonds (distance) C4'-P energy: -149.890 bonds (distance) P-C4' energy: -136.957 flat angles C4'-P-C4' energy: -139.463 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -138.724 Dist. restrs. and SS energy: 24.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -3244.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3247.493818 (E_RNA) where: Base-Base interactions energy: -2232.691 where: short stacking energy: -931.202 Base-Backbone interact. energy: 3.107 local terms energy: -1017.909778 where: bonds (distance) C4'-P energy: -183.304 bonds (distance) P-C4' energy: -178.470 flat angles C4'-P-C4' energy: -223.843 flat angles P-C4'-P energy: -138.712 tors. eta vs tors. theta energy: -293.580 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -3165.851345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.851345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.003412 (E_RNA) where: Base-Base interactions energy: -2184.190 where: short stacking energy: -892.671 Base-Backbone interact. energy: -0.259 local terms energy: -987.553731 where: bonds (distance) C4'-P energy: -183.868 bonds (distance) P-C4' energy: -166.355 flat angles C4'-P-C4' energy: -200.877 flat angles P-C4'-P energy: -145.928 tors. eta vs tors. theta energy: -290.526 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -3004.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.026606 (E_RNA) where: Base-Base interactions energy: -2040.244 where: short stacking energy: -801.332 Base-Backbone interact. energy: -2.689 local terms energy: -968.094103 where: bonds (distance) C4'-P energy: -169.189 bonds (distance) P-C4' energy: -187.804 flat angles C4'-P-C4' energy: -200.181 flat angles P-C4'-P energy: -148.090 tors. eta vs tors. theta energy: -262.831 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2874.337645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.337645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.382939 (E_RNA) where: Base-Base interactions energy: -1962.977 where: short stacking energy: -811.105 Base-Backbone interact. energy: -1.464 local terms energy: -912.941590 where: bonds (distance) C4'-P energy: -173.067 bonds (distance) P-C4' energy: -148.636 flat angles C4'-P-C4' energy: -188.166 flat angles P-C4'-P energy: -136.024 tors. eta vs tors. theta energy: -267.049 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2832.424353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.424353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.770340 (E_RNA) where: Base-Base interactions energy: -1951.015 where: short stacking energy: -820.694 Base-Backbone interact. energy: -4.455 local terms energy: -882.299827 where: bonds (distance) C4'-P energy: -140.121 bonds (distance) P-C4' energy: -163.951 flat angles C4'-P-C4' energy: -193.851 flat angles P-C4'-P energy: -135.040 tors. eta vs tors. theta energy: -249.337 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2653.212577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.212577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.560286 (E_RNA) where: Base-Base interactions energy: -1851.276 where: short stacking energy: -766.096 Base-Backbone interact. energy: -2.653 local terms energy: -802.631089 where: bonds (distance) C4'-P energy: -131.777 bonds (distance) P-C4' energy: -162.555 flat angles C4'-P-C4' energy: -167.546 flat angles P-C4'-P energy: -95.377 tors. eta vs tors. theta energy: -245.375 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2463.792525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.792525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.484335 (E_RNA) where: Base-Base interactions energy: -1658.983 where: short stacking energy: -675.794 Base-Backbone interact. energy: -3.715 local terms energy: -809.786492 where: bonds (distance) C4'-P energy: -169.247 bonds (distance) P-C4' energy: -129.244 flat angles C4'-P-C4' energy: -165.303 flat angles P-C4'-P energy: -132.572 tors. eta vs tors. theta energy: -213.421 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2344.960054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.960054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.492427 (E_RNA) where: Base-Base interactions energy: -1609.199 where: short stacking energy: -645.635 Base-Backbone interact. energy: -4.412 local terms energy: -743.881064 where: bonds (distance) C4'-P energy: -128.480 bonds (distance) P-C4' energy: -142.121 flat angles C4'-P-C4' energy: -171.982 flat angles P-C4'-P energy: -113.331 tors. eta vs tors. theta energy: -187.967 Dist. restrs. and SS energy: 12.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -2084.663448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.663448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.383692 (E_RNA) where: Base-Base interactions energy: -1429.782 where: short stacking energy: -575.864 Base-Backbone interact. energy: -0.243 local terms energy: -677.358226 where: bonds (distance) C4'-P energy: -138.026 bonds (distance) P-C4' energy: -141.389 flat angles C4'-P-C4' energy: -157.903 flat angles P-C4'-P energy: -87.923 tors. eta vs tors. theta energy: -152.118 Dist. restrs. and SS energy: 22.720 (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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1999.183718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.183718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.609268 (E_RNA) where: Base-Base interactions energy: -1336.687 where: short stacking energy: -501.370 Base-Backbone interact. energy: -0.909 local terms energy: -688.013583 where: bonds (distance) C4'-P energy: -147.821 bonds (distance) P-C4' energy: -138.132 flat angles C4'-P-C4' energy: -154.103 flat angles P-C4'-P energy: -97.803 tors. eta vs tors. theta energy: -150.155 Dist. restrs. and SS energy: 26.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -3265.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.170089 (E_RNA) where: Base-Base interactions energy: -2243.297 where: short stacking energy: -900.291 Base-Backbone interact. energy: -0.823 local terms energy: -1025.050054 where: bonds (distance) C4'-P energy: -191.815 bonds (distance) P-C4' energy: -189.039 flat angles C4'-P-C4' energy: -212.395 flat angles P-C4'-P energy: -144.994 tors. eta vs tors. theta energy: -286.807 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -3166.403494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.403494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.609860 (E_RNA) where: Base-Base interactions energy: -2171.779 where: short stacking energy: -880.237 Base-Backbone interact. energy: -6.827 local terms energy: -993.004158 where: bonds (distance) C4'-P energy: -177.407 bonds (distance) P-C4' energy: -193.523 flat angles C4'-P-C4' energy: -200.747 flat angles P-C4'-P energy: -133.861 tors. eta vs tors. theta energy: -287.465 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2976.448694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.448694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.444519 (E_RNA) where: Base-Base interactions energy: -2025.061 where: short stacking energy: -817.541 Base-Backbone interact. energy: -4.364 local terms energy: -955.018685 where: bonds (distance) C4'-P energy: -171.860 bonds (distance) P-C4' energy: -180.114 flat angles C4'-P-C4' energy: -201.532 flat angles P-C4'-P energy: -135.913 tors. eta vs tors. theta energy: -265.599 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2856.218439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.218439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.845810 (E_RNA) where: Base-Base interactions energy: -1970.276 where: short stacking energy: -759.801 Base-Backbone interact. energy: -2.326 local terms energy: -890.243615 where: bonds (distance) C4'-P energy: -170.064 bonds (distance) P-C4' energy: -174.391 flat angles C4'-P-C4' energy: -180.407 flat angles P-C4'-P energy: -110.241 tors. eta vs tors. theta energy: -255.142 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2805.401944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.401944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.801096 (E_RNA) where: Base-Base interactions energy: -1890.993 where: short stacking energy: -787.501 Base-Backbone interact. energy: 1.938 local terms energy: -919.746023 where: bonds (distance) C4'-P energy: -151.275 bonds (distance) P-C4' energy: -165.386 flat angles C4'-P-C4' energy: -197.231 flat angles P-C4'-P energy: -136.322 tors. eta vs tors. theta energy: -269.532 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2679.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.730012 (E_RNA) where: Base-Base interactions energy: -1862.276 where: short stacking energy: -774.923 Base-Backbone interact. energy: -4.054 local terms energy: -818.400252 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -161.025 flat angles C4'-P-C4' energy: -171.356 flat angles P-C4'-P energy: -134.862 tors. eta vs tors. theta energy: -229.576 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2493.326369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.326369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.749713 (E_RNA) where: Base-Base interactions energy: -1705.190 where: short stacking energy: -687.206 Base-Backbone interact. energy: -5.112 local terms energy: -791.448507 where: bonds (distance) C4'-P energy: -159.960 bonds (distance) P-C4' energy: -152.109 flat angles C4'-P-C4' energy: -164.226 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -209.045 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2304.027078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.027078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.999024 (E_RNA) where: Base-Base interactions energy: -1562.286 where: short stacking energy: -661.096 Base-Backbone interact. energy: 2.325 local terms energy: -755.037421 where: bonds (distance) C4'-P energy: -127.126 bonds (distance) P-C4' energy: -156.584 flat angles C4'-P-C4' energy: -171.665 flat angles P-C4'-P energy: -95.129 tors. eta vs tors. theta energy: -204.533 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2085.300148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.300148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.894247 (E_RNA) where: Base-Base interactions energy: -1427.234 where: short stacking energy: -564.436 Base-Backbone interact. energy: 1.530 local terms energy: -686.189636 where: bonds (distance) C4'-P energy: -157.430 bonds (distance) P-C4' energy: -124.504 flat angles C4'-P-C4' energy: -149.275 flat angles P-C4'-P energy: -106.934 tors. eta vs tors. theta energy: -148.047 Dist. restrs. and SS energy: 26.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -2036.877366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.877366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.147127 (E_RNA) where: Base-Base interactions energy: -1422.323 where: short stacking energy: -550.753 Base-Backbone interact. energy: 7.642 local terms energy: -643.466019 where: bonds (distance) C4'-P energy: -140.424 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -148.171 flat angles P-C4'-P energy: -76.380 tors. eta vs tors. theta energy: -144.986 Dist. restrs. and SS energy: 21.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3234.255133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3237.855989 (E_RNA) where: Base-Base interactions energy: -2235.923 where: short stacking energy: -907.492 Base-Backbone interact. energy: -2.578 local terms energy: -999.355890 where: bonds (distance) C4'-P energy: -171.772 bonds (distance) P-C4' energy: -185.138 flat angles C4'-P-C4' energy: -212.483 flat angles P-C4'-P energy: -144.762 tors. eta vs tors. theta energy: -285.201 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -3181.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.267716 (E_RNA) where: Base-Base interactions energy: -2219.150 where: short stacking energy: -925.973 Base-Backbone interact. energy: 0.028 local terms energy: -969.146052 where: bonds (distance) C4'-P energy: -160.569 bonds (distance) P-C4' energy: -188.240 flat angles C4'-P-C4' energy: -214.523 flat angles P-C4'-P energy: -107.824 tors. eta vs tors. theta energy: -297.989 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2962.714359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.714359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.735323 (E_RNA) where: Base-Base interactions energy: -2064.296 where: short stacking energy: -855.818 Base-Backbone interact. energy: -4.874 local terms energy: -901.565196 where: bonds (distance) C4'-P energy: -151.236 bonds (distance) P-C4' energy: -178.510 flat angles C4'-P-C4' energy: -192.377 flat angles P-C4'-P energy: -117.275 tors. eta vs tors. theta energy: -262.167 Dist. restrs. and SS energy: 8.021 (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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2866.277412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.458265 (E_RNA) where: Base-Base interactions energy: -1992.045 where: short stacking energy: -825.622 Base-Backbone interact. energy: -2.911 local terms energy: -883.502600 where: bonds (distance) C4'-P energy: -155.443 bonds (distance) P-C4' energy: -154.438 flat angles C4'-P-C4' energy: -190.003 flat angles P-C4'-P energy: -120.231 tors. eta vs tors. theta energy: -263.388 Dist. restrs. and SS energy: 12.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2781.451925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.451925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.353146 (E_RNA) where: Base-Base interactions energy: -1915.011 where: short stacking energy: -797.526 Base-Backbone interact. energy: -3.821 local terms energy: -869.521525 where: bonds (distance) C4'-P energy: -162.087 bonds (distance) P-C4' energy: -148.516 flat angles C4'-P-C4' energy: -191.067 flat angles P-C4'-P energy: -119.318 tors. eta vs tors. theta energy: -248.534 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2637.162260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.162260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.847004 (E_RNA) where: Base-Base interactions energy: -1814.027 where: short stacking energy: -725.164 Base-Backbone interact. energy: -3.602 local terms energy: -823.217810 where: bonds (distance) C4'-P energy: -152.087 bonds (distance) P-C4' energy: -148.292 flat angles C4'-P-C4' energy: -179.557 flat angles P-C4'-P energy: -130.884 tors. eta vs tors. theta energy: -212.398 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2431.724791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.724791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.552734 (E_RNA) where: Base-Base interactions energy: -1652.473 where: short stacking energy: -659.512 Base-Backbone interact. energy: -1.655 local terms energy: -785.424726 where: bonds (distance) C4'-P energy: -139.734 bonds (distance) P-C4' energy: -170.886 flat angles C4'-P-C4' energy: -173.714 flat angles P-C4'-P energy: -106.234 tors. eta vs tors. theta energy: -194.856 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2307.909693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.235581 (E_RNA) where: Base-Base interactions energy: -1593.218 where: short stacking energy: -642.340 Base-Backbone interact. energy: -1.399 local terms energy: -725.618633 where: bonds (distance) C4'-P energy: -140.130 bonds (distance) P-C4' energy: -136.891 flat angles C4'-P-C4' energy: -180.211 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -187.313 Dist. restrs. and SS energy: 12.326 (S_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: 455 Temperature: 1.300000 Total energy: -2119.215939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.215939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.922252 (E_RNA) where: Base-Base interactions energy: -1450.076 where: short stacking energy: -567.955 Base-Backbone interact. energy: 3.511 local terms energy: -694.356876 where: bonds (distance) C4'-P energy: -153.932 bonds (distance) P-C4' energy: -131.046 flat angles C4'-P-C4' energy: -151.139 flat angles P-C4'-P energy: -91.547 tors. eta vs tors. theta energy: -166.693 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -2061.059906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.059906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.741571 (E_RNA) where: Base-Base interactions energy: -1420.415 where: short stacking energy: -549.431 Base-Backbone interact. energy: 2.142 local terms energy: -658.468699 where: bonds (distance) C4'-P energy: -135.304 bonds (distance) P-C4' energy: -146.369 flat angles C4'-P-C4' energy: -150.346 flat angles P-C4'-P energy: -83.288 tors. eta vs tors. theta energy: -143.161 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3276.997977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.997977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3279.494914 (E_RNA) where: Base-Base interactions energy: -2284.137 where: short stacking energy: -914.920 Base-Backbone interact. energy: -1.213 local terms energy: -994.144301 where: bonds (distance) C4'-P energy: -185.798 bonds (distance) P-C4' energy: -193.404 flat angles C4'-P-C4' energy: -201.932 flat angles P-C4'-P energy: -129.402 tors. eta vs tors. theta energy: -283.609 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -3160.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.836189 (E_RNA) where: Base-Base interactions energy: -2191.171 where: short stacking energy: -910.517 Base-Backbone interact. energy: -0.395 local terms energy: -975.270819 where: bonds (distance) C4'-P energy: -172.597 bonds (distance) P-C4' energy: -177.708 flat angles C4'-P-C4' energy: -211.457 flat angles P-C4'-P energy: -131.072 tors. eta vs tors. theta energy: -282.437 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2985.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.120859 (E_RNA) where: Base-Base interactions energy: -2030.442 where: short stacking energy: -839.745 Base-Backbone interact. energy: -4.040 local terms energy: -959.639253 where: bonds (distance) C4'-P energy: -176.154 bonds (distance) P-C4' energy: -198.946 flat angles C4'-P-C4' energy: -183.113 flat angles P-C4'-P energy: -128.202 tors. eta vs tors. theta energy: -273.224 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2900.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.876764 (E_RNA) where: Base-Base interactions energy: -1965.094 where: short stacking energy: -808.078 Base-Backbone interact. energy: -1.707 local terms energy: -940.075867 where: bonds (distance) C4'-P energy: -177.654 bonds (distance) P-C4' energy: -171.522 flat angles C4'-P-C4' energy: -191.969 flat angles P-C4'-P energy: -125.787 tors. eta vs tors. theta energy: -273.143 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2806.637053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.637053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.310533 (E_RNA) where: Base-Base interactions energy: -1912.282 where: short stacking energy: -799.878 Base-Backbone interact. energy: -4.382 local terms energy: -894.646175 where: bonds (distance) C4'-P energy: -161.184 bonds (distance) P-C4' energy: -166.233 flat angles C4'-P-C4' energy: -202.819 flat angles P-C4'-P energy: -122.029 tors. eta vs tors. theta energy: -242.381 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2655.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.370966 (E_RNA) where: Base-Base interactions energy: -1821.190 where: short stacking energy: -753.776 Base-Backbone interact. energy: -6.187 local terms energy: -832.994333 where: bonds (distance) C4'-P energy: -163.189 bonds (distance) P-C4' energy: -137.660 flat angles C4'-P-C4' energy: -170.770 flat angles P-C4'-P energy: -116.321 tors. eta vs tors. theta energy: -245.055 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2460.713558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.713558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.061384 (E_RNA) where: Base-Base interactions energy: -1660.437 where: short stacking energy: -692.592 Base-Backbone interact. energy: 0.791 local terms energy: -805.415425 where: bonds (distance) C4'-P energy: -135.195 bonds (distance) P-C4' energy: -149.395 flat angles C4'-P-C4' energy: -176.993 flat angles P-C4'-P energy: -128.273 tors. eta vs tors. theta energy: -215.559 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2312.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.374237 (E_RNA) where: Base-Base interactions energy: -1544.736 where: short stacking energy: -635.169 Base-Backbone interact. energy: 1.489 local terms energy: -783.126835 where: bonds (distance) C4'-P energy: -151.382 bonds (distance) P-C4' energy: -139.864 flat angles C4'-P-C4' energy: -177.098 flat angles P-C4'-P energy: -112.187 tors. eta vs tors. theta energy: -202.595 Dist. restrs. and SS energy: 14.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2129.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.351154 (E_RNA) where: Base-Base interactions energy: -1450.189 where: short stacking energy: -604.326 Base-Backbone interact. energy: 2.406 local terms energy: -696.567695 where: bonds (distance) C4'-P energy: -146.581 bonds (distance) P-C4' energy: -146.847 flat angles C4'-P-C4' energy: -146.605 flat angles P-C4'-P energy: -78.046 tors. eta vs tors. theta energy: -178.488 Dist. restrs. and SS energy: 14.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -2018.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.608703 (E_RNA) where: Base-Base interactions energy: -1343.864 where: short stacking energy: -577.233 Base-Backbone interact. energy: -4.438 local terms energy: -700.306595 where: bonds (distance) C4'-P energy: -130.681 bonds (distance) P-C4' energy: -139.707 flat angles C4'-P-C4' energy: -167.163 flat angles P-C4'-P energy: -92.792 tors. eta vs tors. theta energy: -169.963 Dist. restrs. and SS energy: 30.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3256.758349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.758349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.193965 (E_RNA) where: Base-Base interactions energy: -2236.412 where: short stacking energy: -919.890 Base-Backbone interact. energy: -3.125 local terms energy: -1019.656449 where: bonds (distance) C4'-P energy: -181.620 bonds (distance) P-C4' energy: -176.085 flat angles C4'-P-C4' energy: -204.158 flat angles P-C4'-P energy: -154.472 tors. eta vs tors. theta energy: -303.322 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -3166.744271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.744271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.776835 (E_RNA) where: Base-Base interactions energy: -2179.636 where: short stacking energy: -869.597 Base-Backbone interact. energy: -6.018 local terms energy: -986.123486 where: bonds (distance) C4'-P energy: -179.572 bonds (distance) P-C4' energy: -176.471 flat angles C4'-P-C4' energy: -191.524 flat angles P-C4'-P energy: -144.233 tors. eta vs tors. theta energy: -294.323 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -3016.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.319459 (E_RNA) where: Base-Base interactions energy: -2092.901 where: short stacking energy: -855.160 Base-Backbone interact. energy: 0.304 local terms energy: -932.722004 where: bonds (distance) C4'-P energy: -183.607 bonds (distance) P-C4' energy: -152.435 flat angles C4'-P-C4' energy: -208.919 flat angles P-C4'-P energy: -127.053 tors. eta vs tors. theta energy: -260.708 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2947.637552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.637552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.990927 (E_RNA) where: Base-Base interactions energy: -2025.431 where: short stacking energy: -824.335 Base-Backbone interact. energy: -1.159 local terms energy: -927.401150 where: bonds (distance) C4'-P energy: -175.643 bonds (distance) P-C4' energy: -159.458 flat angles C4'-P-C4' energy: -204.383 flat angles P-C4'-P energy: -131.386 tors. eta vs tors. theta energy: -256.532 Dist. restrs. and SS energy: 6.353 (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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2812.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.867900 (E_RNA) where: Base-Base interactions energy: -1943.308 where: short stacking energy: -797.680 Base-Backbone interact. energy: -2.603 local terms energy: -868.956838 where: bonds (distance) C4'-P energy: -155.856 bonds (distance) P-C4' energy: -148.374 flat angles C4'-P-C4' energy: -200.869 flat angles P-C4'-P energy: -109.042 tors. eta vs tors. theta energy: -254.816 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2702.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.699432 (E_RNA) where: Base-Base interactions energy: -1841.623 where: short stacking energy: -744.834 Base-Backbone interact. energy: -2.866 local terms energy: -863.210758 where: bonds (distance) C4'-P energy: -148.117 bonds (distance) P-C4' energy: -155.814 flat angles C4'-P-C4' energy: -202.997 flat angles P-C4'-P energy: -119.079 tors. eta vs tors. theta energy: -237.203 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2478.359753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.359753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.560129 (E_RNA) where: Base-Base interactions energy: -1720.889 where: short stacking energy: -688.347 Base-Backbone interact. energy: -1.444 local terms energy: -759.226906 where: bonds (distance) C4'-P energy: -157.683 bonds (distance) P-C4' energy: -151.186 flat angles C4'-P-C4' energy: -153.808 flat angles P-C4'-P energy: -101.813 tors. eta vs tors. theta energy: -194.738 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2255.718984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.718984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.135711 (E_RNA) where: Base-Base interactions energy: -1520.369 where: short stacking energy: -580.891 Base-Backbone interact. energy: 2.034 local terms energy: -746.800381 where: bonds (distance) C4'-P energy: -156.128 bonds (distance) P-C4' energy: -149.702 flat angles C4'-P-C4' energy: -161.719 flat angles P-C4'-P energy: -91.449 tors. eta vs tors. theta energy: -187.802 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2098.472289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.472289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.247039 (E_RNA) where: Base-Base interactions energy: -1457.293 where: short stacking energy: -565.880 Base-Backbone interact. energy: 3.058 local terms energy: -671.011658 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -158.763 flat angles P-C4'-P energy: -78.250 tors. eta vs tors. theta energy: -163.202 Dist. restrs. and SS energy: 26.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -2013.272985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.272985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.705515 (E_RNA) where: Base-Base interactions energy: -1365.469 where: short stacking energy: -551.473 Base-Backbone interact. energy: 6.844 local terms energy: -675.080859 where: bonds (distance) C4'-P energy: -123.270 bonds (distance) P-C4' energy: -143.946 flat angles C4'-P-C4' energy: -154.921 flat angles P-C4'-P energy: -91.242 tors. eta vs tors. theta energy: -161.702 Dist. restrs. and SS energy: 20.433 (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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3296.559480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.559480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.323349 (E_RNA) where: Base-Base interactions energy: -2271.635 where: short stacking energy: -902.116 Base-Backbone interact. energy: 3.905 local terms energy: -1031.593745 where: bonds (distance) C4'-P energy: -189.066 bonds (distance) P-C4' energy: -179.575 flat angles C4'-P-C4' energy: -212.699 flat angles P-C4'-P energy: -154.542 tors. eta vs tors. theta energy: -295.712 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -3124.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.084928 (E_RNA) where: Base-Base interactions energy: -2159.209 where: short stacking energy: -902.500 Base-Backbone interact. energy: -2.807 local terms energy: -966.068599 where: bonds (distance) C4'-P energy: -159.046 bonds (distance) P-C4' energy: -176.288 flat angles C4'-P-C4' energy: -193.880 flat angles P-C4'-P energy: -148.182 tors. eta vs tors. theta energy: -288.673 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -3006.825710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.825710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.285164 (E_RNA) where: Base-Base interactions energy: -2045.142 where: short stacking energy: -861.756 Base-Backbone interact. energy: -4.855 local terms energy: -964.288033 where: bonds (distance) C4'-P energy: -166.119 bonds (distance) P-C4' energy: -175.367 flat angles C4'-P-C4' energy: -207.256 flat angles P-C4'-P energy: -134.799 tors. eta vs tors. theta energy: -280.747 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2953.490288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.490288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.744260 (E_RNA) where: Base-Base interactions energy: -2025.758 where: short stacking energy: -821.235 Base-Backbone interact. energy: -5.920 local terms energy: -929.066224 where: bonds (distance) C4'-P energy: -171.562 bonds (distance) P-C4' energy: -174.336 flat angles C4'-P-C4' energy: -187.299 flat angles P-C4'-P energy: -124.312 tors. eta vs tors. theta energy: -271.557 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2800.352041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.352041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.801816 (E_RNA) where: Base-Base interactions energy: -1916.911 where: short stacking energy: -800.161 Base-Backbone interact. energy: -5.705 local terms energy: -881.185740 where: bonds (distance) C4'-P energy: -149.968 bonds (distance) P-C4' energy: -157.766 flat angles C4'-P-C4' energy: -185.140 flat angles P-C4'-P energy: -125.190 tors. eta vs tors. theta energy: -263.122 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2645.614028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.614028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.673009 (E_RNA) where: Base-Base interactions energy: -1850.465 where: short stacking energy: -755.252 Base-Backbone interact. energy: -6.644 local terms energy: -795.563820 where: bonds (distance) C4'-P energy: -142.100 bonds (distance) P-C4' energy: -146.469 flat angles C4'-P-C4' energy: -162.707 flat angles P-C4'-P energy: -110.068 tors. eta vs tors. theta energy: -234.220 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2463.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.664852 (E_RNA) where: Base-Base interactions energy: -1675.601 where: short stacking energy: -667.807 Base-Backbone interact. energy: -3.982 local terms energy: -791.082504 where: bonds (distance) C4'-P energy: -155.706 bonds (distance) P-C4' energy: -124.208 flat angles C4'-P-C4' energy: -184.173 flat angles P-C4'-P energy: -112.527 tors. eta vs tors. theta energy: -214.470 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2346.858863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.858863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.065044 (E_RNA) where: Base-Base interactions energy: -1601.180 where: short stacking energy: -668.099 Base-Backbone interact. energy: 1.228 local terms energy: -759.113409 where: bonds (distance) C4'-P energy: -126.123 bonds (distance) P-C4' energy: -151.832 flat angles C4'-P-C4' energy: -176.520 flat angles P-C4'-P energy: -96.065 tors. eta vs tors. theta energy: -208.573 Dist. restrs. and SS energy: 12.206 (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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2054.145245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.145245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.626657 (E_RNA) where: Base-Base interactions energy: -1406.149 where: short stacking energy: -568.240 Base-Backbone interact. energy: -3.207 local terms energy: -665.270825 where: bonds (distance) C4'-P energy: -148.841 bonds (distance) P-C4' energy: -138.425 flat angles C4'-P-C4' energy: -142.167 flat angles P-C4'-P energy: -94.975 tors. eta vs tors. theta energy: -140.863 Dist. restrs. and SS energy: 20.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1965.696462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.696462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.589856 (E_RNA) where: Base-Base interactions energy: -1334.231 where: short stacking energy: -544.043 Base-Backbone interact. energy: 5.329 local terms energy: -666.687841 where: bonds (distance) C4'-P energy: -121.945 bonds (distance) P-C4' energy: -161.611 flat angles C4'-P-C4' energy: -141.494 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -158.188 Dist. restrs. and SS energy: 29.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -3268.644230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3268.644230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3272.035402 (E_RNA) where: Base-Base interactions energy: -2256.967 where: short stacking energy: -905.831 Base-Backbone interact. energy: -2.843 local terms energy: -1012.225729 where: bonds (distance) C4'-P energy: -184.819 bonds (distance) P-C4' energy: -181.178 flat angles C4'-P-C4' energy: -226.518 flat angles P-C4'-P energy: -137.738 tors. eta vs tors. theta energy: -281.972 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -3148.597277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.597277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3154.203095 (E_RNA) where: Base-Base interactions energy: -2186.444 where: short stacking energy: -910.636 Base-Backbone interact. energy: -4.328 local terms energy: -963.430944 where: bonds (distance) C4'-P energy: -171.732 bonds (distance) P-C4' energy: -164.513 flat angles C4'-P-C4' energy: -199.981 flat angles P-C4'-P energy: -129.826 tors. eta vs tors. theta energy: -297.379 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -3031.063104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.063104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.385205 (E_RNA) where: Base-Base interactions energy: -2062.496 where: short stacking energy: -844.655 Base-Backbone interact. energy: -0.490 local terms energy: -973.399471 where: bonds (distance) C4'-P energy: -177.859 bonds (distance) P-C4' energy: -170.165 flat angles C4'-P-C4' energy: -202.407 flat angles P-C4'-P energy: -138.494 tors. eta vs tors. theta energy: -284.475 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2913.451931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.987343 (E_RNA) where: Base-Base interactions energy: -2022.015 where: short stacking energy: -806.204 Base-Backbone interact. energy: -1.995 local terms energy: -895.977196 where: bonds (distance) C4'-P energy: -168.072 bonds (distance) P-C4' energy: -159.481 flat angles C4'-P-C4' energy: -193.267 flat angles P-C4'-P energy: -114.944 tors. eta vs tors. theta energy: -260.214 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2772.148881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.148881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.240940 (E_RNA) where: Base-Base interactions energy: -1905.611 where: short stacking energy: -787.993 Base-Backbone interact. energy: -3.437 local terms energy: -866.192367 where: bonds (distance) C4'-P energy: -148.484 bonds (distance) P-C4' energy: -155.308 flat angles C4'-P-C4' energy: -194.826 flat angles P-C4'-P energy: -115.478 tors. eta vs tors. theta energy: -252.097 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2733.377938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.377938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.073185 (E_RNA) where: Base-Base interactions energy: -1867.907 where: short stacking energy: -758.729 Base-Backbone interact. energy: -5.516 local terms energy: -867.650343 where: bonds (distance) C4'-P energy: -173.565 bonds (distance) P-C4' energy: -153.513 flat angles C4'-P-C4' energy: -182.508 flat angles P-C4'-P energy: -118.356 tors. eta vs tors. theta energy: -239.709 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2448.396628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.751679 (E_RNA) where: Base-Base interactions energy: -1654.137 where: short stacking energy: -697.593 Base-Backbone interact. energy: 1.472 local terms energy: -801.086903 where: bonds (distance) C4'-P energy: -154.372 bonds (distance) P-C4' energy: -157.141 flat angles C4'-P-C4' energy: -183.125 flat angles P-C4'-P energy: -102.113 tors. eta vs tors. theta energy: -204.335 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2372.911159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.911159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.418266 (E_RNA) where: Base-Base interactions energy: -1604.830 where: short stacking energy: -663.447 Base-Backbone interact. energy: -1.063 local terms energy: -785.525588 where: bonds (distance) C4'-P energy: -135.158 bonds (distance) P-C4' energy: -150.097 flat angles C4'-P-C4' energy: -170.910 flat angles P-C4'-P energy: -110.997 tors. eta vs tors. theta energy: -218.363 Dist. restrs. and SS energy: 18.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2071.119577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.119577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.309257 (E_RNA) where: Base-Base interactions energy: -1416.401 where: short stacking energy: -560.746 Base-Backbone interact. energy: 1.919 local terms energy: -675.827254 where: bonds (distance) C4'-P energy: -139.572 bonds (distance) P-C4' energy: -138.340 flat angles C4'-P-C4' energy: -147.125 flat angles P-C4'-P energy: -95.023 tors. eta vs tors. theta energy: -155.768 Dist. restrs. and SS energy: 19.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1924.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.750170 (E_RNA) where: Base-Base interactions energy: -1338.757 where: short stacking energy: -519.850 Base-Backbone interact. energy: 0.186 local terms energy: -604.179099 where: bonds (distance) C4'-P energy: -102.148 bonds (distance) P-C4' energy: -134.613 flat angles C4'-P-C4' energy: -141.910 flat angles P-C4'-P energy: -93.238 tors. eta vs tors. theta energy: -132.269 Dist. restrs. and SS energy: 18.340 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3274.660348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.660348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3277.261004 (E_RNA) where: Base-Base interactions energy: -2289.679 where: short stacking energy: -938.870 Base-Backbone interact. energy: -4.073 local terms energy: -983.508866 where: bonds (distance) C4'-P energy: -178.828 bonds (distance) P-C4' energy: -171.678 flat angles C4'-P-C4' energy: -204.164 flat angles P-C4'-P energy: -132.924 tors. eta vs tors. theta energy: -295.915 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -3165.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.196910 (E_RNA) where: Base-Base interactions energy: -2185.334 where: short stacking energy: -878.790 Base-Backbone interact. energy: -3.738 local terms energy: -979.125438 where: bonds (distance) C4'-P energy: -179.849 bonds (distance) P-C4' energy: -175.338 flat angles C4'-P-C4' energy: -204.415 flat angles P-C4'-P energy: -131.518 tors. eta vs tors. theta energy: -288.005 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2976.496109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.496109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.902676 (E_RNA) where: Base-Base interactions energy: -2009.785 where: short stacking energy: -836.607 Base-Backbone interact. energy: -3.761 local terms energy: -970.356564 where: bonds (distance) C4'-P energy: -167.818 bonds (distance) P-C4' energy: -169.414 flat angles C4'-P-C4' energy: -200.142 flat angles P-C4'-P energy: -148.134 tors. eta vs tors. theta energy: -284.849 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2938.270130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.270130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.367803 (E_RNA) where: Base-Base interactions energy: -2030.332 where: short stacking energy: -844.735 Base-Backbone interact. energy: 0.404 local terms energy: -914.440506 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -180.139 flat angles C4'-P-C4' energy: -194.099 flat angles P-C4'-P energy: -122.623 tors. eta vs tors. theta energy: -278.492 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: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2787.881510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.881510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.550665 (E_RNA) where: Base-Base interactions energy: -1884.291 where: short stacking energy: -784.408 Base-Backbone interact. energy: -3.816 local terms energy: -904.443685 where: bonds (distance) C4'-P energy: -164.771 bonds (distance) P-C4' energy: -164.376 flat angles C4'-P-C4' energy: -193.100 flat angles P-C4'-P energy: -129.355 tors. eta vs tors. theta energy: -252.842 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2690.431804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.431804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.399079 (E_RNA) where: Base-Base interactions energy: -1855.453 where: short stacking energy: -770.303 Base-Backbone interact. energy: -2.353 local terms energy: -840.592603 where: bonds (distance) C4'-P energy: -144.628 bonds (distance) P-C4' energy: -164.407 flat angles C4'-P-C4' energy: -191.834 flat angles P-C4'-P energy: -86.446 tors. eta vs tors. theta energy: -253.277 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2409.850809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.850809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.464478 (E_RNA) where: Base-Base interactions energy: -1627.967 where: short stacking energy: -646.396 Base-Backbone interact. energy: -1.400 local terms energy: -785.097206 where: bonds (distance) C4'-P energy: -148.961 bonds (distance) P-C4' energy: -164.994 flat angles C4'-P-C4' energy: -168.389 flat angles P-C4'-P energy: -121.990 tors. eta vs tors. theta energy: -180.763 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2386.506129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.506129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.100987 (E_RNA) where: Base-Base interactions energy: -1626.698 where: short stacking energy: -665.888 Base-Backbone interact. energy: -3.574 local terms energy: -772.829762 where: bonds (distance) C4'-P energy: -159.489 bonds (distance) P-C4' energy: -135.603 flat angles C4'-P-C4' energy: -170.591 flat angles P-C4'-P energy: -105.490 tors. eta vs tors. theta energy: -201.657 Dist. restrs. and SS energy: 16.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2084.160128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.160128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.286780 (E_RNA) where: Base-Base interactions energy: -1422.726 where: short stacking energy: -539.272 Base-Backbone interact. energy: 1.017 local terms energy: -677.578143 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -156.843 flat angles C4'-P-C4' energy: -138.195 flat angles P-C4'-P energy: -105.480 tors. eta vs tors. theta energy: -158.896 Dist. restrs. and SS energy: 15.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1981.917981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.917981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.187920 (E_RNA) where: Base-Base interactions energy: -1325.890 where: short stacking energy: -537.286 Base-Backbone interact. energy: 5.968 local terms energy: -691.266148 where: bonds (distance) C4'-P energy: -137.919 bonds (distance) P-C4' energy: -137.083 flat angles C4'-P-C4' energy: -164.387 flat angles P-C4'-P energy: -96.733 tors. eta vs tors. theta energy: -155.144 Dist. restrs. and SS energy: 29.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3252.879625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.879625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.937849 (E_RNA) where: Base-Base interactions energy: -2267.485 where: short stacking energy: -946.413 Base-Backbone interact. energy: -2.938 local terms energy: -985.514977 where: bonds (distance) C4'-P energy: -175.964 bonds (distance) P-C4' energy: -179.042 flat angles C4'-P-C4' energy: -201.252 flat angles P-C4'-P energy: -135.496 tors. eta vs tors. theta energy: -293.760 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -3187.796689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3187.796689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.958191 (E_RNA) where: Base-Base interactions energy: -2197.921 where: short stacking energy: -908.026 Base-Backbone interact. energy: -1.063 local terms energy: -991.973901 where: bonds (distance) C4'-P energy: -180.431 bonds (distance) P-C4' energy: -176.115 flat angles C4'-P-C4' energy: -209.748 flat angles P-C4'-P energy: -136.994 tors. eta vs tors. theta energy: -288.686 Dist. restrs. and SS energy: 3.162 (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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2991.679856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.679856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.721116 (E_RNA) where: Base-Base interactions energy: -2065.743 where: short stacking energy: -858.626 Base-Backbone interact. energy: 1.628 local terms energy: -933.605492 where: bonds (distance) C4'-P energy: -176.529 bonds (distance) P-C4' energy: -160.989 flat angles C4'-P-C4' energy: -190.563 flat angles P-C4'-P energy: -134.449 tors. eta vs tors. theta energy: -271.075 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2926.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.518992 (E_RNA) where: Base-Base interactions energy: -2035.718 where: short stacking energy: -823.869 Base-Backbone interact. energy: -1.970 local terms energy: -891.831076 where: bonds (distance) C4'-P energy: -163.102 bonds (distance) P-C4' energy: -154.169 flat angles C4'-P-C4' energy: -198.338 flat angles P-C4'-P energy: -117.946 tors. eta vs tors. theta energy: -258.275 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2753.167384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.167384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.104057 (E_RNA) where: Base-Base interactions energy: -1918.331 where: short stacking energy: -775.384 Base-Backbone interact. energy: -3.831 local terms energy: -835.942011 where: bonds (distance) C4'-P energy: -142.151 bonds (distance) P-C4' energy: -145.190 flat angles C4'-P-C4' energy: -177.059 flat angles P-C4'-P energy: -129.804 tors. eta vs tors. theta energy: -241.737 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2681.620857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.620857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.690768 (E_RNA) where: Base-Base interactions energy: -1802.224 where: short stacking energy: -748.475 Base-Backbone interact. energy: -1.642 local terms energy: -883.825367 where: bonds (distance) C4'-P energy: -166.269 bonds (distance) P-C4' energy: -169.502 flat angles C4'-P-C4' energy: -181.940 flat angles P-C4'-P energy: -117.616 tors. eta vs tors. theta energy: -248.498 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2395.727244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.727244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.908622 (E_RNA) where: Base-Base interactions energy: -1624.988 where: short stacking energy: -666.589 Base-Backbone interact. energy: 0.050 local terms energy: -776.971026 where: bonds (distance) C4'-P energy: -154.428 bonds (distance) P-C4' energy: -162.713 flat angles C4'-P-C4' energy: -162.499 flat angles P-C4'-P energy: -104.829 tors. eta vs tors. theta energy: -192.503 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2396.938749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.938749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.963941 (E_RNA) where: Base-Base interactions energy: -1618.698 where: short stacking energy: -683.329 Base-Backbone interact. energy: -3.114 local terms energy: -788.151430 where: bonds (distance) C4'-P energy: -144.531 bonds (distance) P-C4' energy: -153.071 flat angles C4'-P-C4' energy: -184.804 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -210.691 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2023.944576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.944576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.064745 (E_RNA) where: Base-Base interactions energy: -1392.523 where: short stacking energy: -535.886 Base-Backbone interact. energy: 2.130 local terms energy: -655.671352 where: bonds (distance) C4'-P energy: -116.911 bonds (distance) P-C4' energy: -151.497 flat angles C4'-P-C4' energy: -165.223 flat angles P-C4'-P energy: -90.428 tors. eta vs tors. theta energy: -131.612 Dist. restrs. and SS energy: 22.120 (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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1944.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.890260 (E_RNA) where: Base-Base interactions energy: -1308.906 where: short stacking energy: -527.289 Base-Backbone interact. energy: -4.221 local terms energy: -648.762590 where: bonds (distance) C4'-P energy: -131.580 bonds (distance) P-C4' energy: -148.960 flat angles C4'-P-C4' energy: -146.361 flat angles P-C4'-P energy: -92.581 tors. eta vs tors. theta energy: -129.281 Dist. restrs. and SS energy: 17.103 (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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3243.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3243.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3246.325483 (E_RNA) where: Base-Base interactions energy: -2255.914 where: short stacking energy: -925.323 Base-Backbone interact. energy: 1.433 local terms energy: -991.844100 where: bonds (distance) C4'-P energy: -172.474 bonds (distance) P-C4' energy: -177.685 flat angles C4'-P-C4' energy: -207.814 flat angles P-C4'-P energy: -145.176 tors. eta vs tors. theta energy: -288.696 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -3190.945736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.945736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3194.138361 (E_RNA) where: Base-Base interactions energy: -2197.791 where: short stacking energy: -899.398 Base-Backbone interact. energy: -2.614 local terms energy: -993.733083 where: bonds (distance) C4'-P energy: -185.927 bonds (distance) P-C4' energy: -172.444 flat angles C4'-P-C4' energy: -213.186 flat angles P-C4'-P energy: -136.862 tors. eta vs tors. theta energy: -285.314 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2975.303011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.303011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.594385 (E_RNA) where: Base-Base interactions energy: -2043.968 where: short stacking energy: -859.819 Base-Backbone interact. energy: -3.600 local terms energy: -935.025820 where: bonds (distance) C4'-P energy: -156.168 bonds (distance) P-C4' energy: -168.816 flat angles C4'-P-C4' energy: -194.859 flat angles P-C4'-P energy: -149.902 tors. eta vs tors. theta energy: -265.281 Dist. restrs. and SS energy: 7.291 (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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2914.164952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.164952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.580827 (E_RNA) where: Base-Base interactions energy: -2004.949 where: short stacking energy: -813.056 Base-Backbone interact. energy: 0.062 local terms energy: -914.693977 where: bonds (distance) C4'-P energy: -163.735 bonds (distance) P-C4' energy: -183.628 flat angles C4'-P-C4' energy: -206.299 flat angles P-C4'-P energy: -111.473 tors. eta vs tors. theta energy: -249.559 Dist. restrs. and SS energy: 5.416 (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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2791.177441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.177441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.837807 (E_RNA) where: Base-Base interactions energy: -1918.919 where: short stacking energy: -781.019 Base-Backbone interact. energy: -1.643 local terms energy: -876.275826 where: bonds (distance) C4'-P energy: -162.705 bonds (distance) P-C4' energy: -155.008 flat angles C4'-P-C4' energy: -178.421 flat angles P-C4'-P energy: -129.189 tors. eta vs tors. theta energy: -250.952 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2711.554570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.554570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.464285 (E_RNA) where: Base-Base interactions energy: -1889.012 where: short stacking energy: -770.008 Base-Backbone interact. energy: 5.315 local terms energy: -831.767488 where: bonds (distance) C4'-P energy: -144.341 bonds (distance) P-C4' energy: -140.714 flat angles C4'-P-C4' energy: -174.228 flat angles P-C4'-P energy: -124.994 tors. eta vs tors. theta energy: -247.490 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2442.993665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.993665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.979100 (E_RNA) where: Base-Base interactions energy: -1665.582 where: short stacking energy: -711.727 Base-Backbone interact. energy: 1.608 local terms energy: -784.004693 where: bonds (distance) C4'-P energy: -158.339 bonds (distance) P-C4' energy: -148.925 flat angles C4'-P-C4' energy: -164.921 flat angles P-C4'-P energy: -105.609 tors. eta vs tors. theta energy: -206.211 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: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2316.581478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.581478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.727178 (E_RNA) where: Base-Base interactions energy: -1577.626 where: short stacking energy: -640.159 Base-Backbone interact. energy: -1.928 local terms energy: -752.173970 where: bonds (distance) C4'-P energy: -161.420 bonds (distance) P-C4' energy: -135.898 flat angles C4'-P-C4' energy: -155.798 flat angles P-C4'-P energy: -92.289 tors. eta vs tors. theta energy: -206.769 Dist. restrs. and SS energy: 15.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2084.483298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.483298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.253931 (E_RNA) where: Base-Base interactions energy: -1429.277 where: short stacking energy: -587.260 Base-Backbone interact. energy: -4.135 local terms energy: -674.841924 where: bonds (distance) C4'-P energy: -142.073 bonds (distance) P-C4' energy: -137.587 flat angles C4'-P-C4' energy: -169.178 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -148.502 Dist. restrs. and SS energy: 23.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1931.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.683490 (E_RNA) where: Base-Base interactions energy: -1283.450 where: short stacking energy: -493.864 Base-Backbone interact. energy: 2.564 local terms energy: -684.797246 where: bonds (distance) C4'-P energy: -141.452 bonds (distance) P-C4' energy: -156.819 flat angles C4'-P-C4' energy: -149.831 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -131.995 Dist. restrs. and SS energy: 34.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3253.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3256.219225 (E_RNA) where: Base-Base interactions energy: -2234.494 where: short stacking energy: -944.569 Base-Backbone interact. energy: -4.046 local terms energy: -1017.678874 where: bonds (distance) C4'-P energy: -173.110 bonds (distance) P-C4' energy: -176.601 flat angles C4'-P-C4' energy: -210.891 flat angles P-C4'-P energy: -155.716 tors. eta vs tors. theta energy: -301.361 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -3189.125183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3192.764112 (E_RNA) where: Base-Base interactions energy: -2237.292 where: short stacking energy: -886.627 Base-Backbone interact. energy: -2.960 local terms energy: -952.512210 where: bonds (distance) C4'-P energy: -158.694 bonds (distance) P-C4' energy: -179.253 flat angles C4'-P-C4' energy: -213.373 flat angles P-C4'-P energy: -120.661 tors. eta vs tors. theta energy: -280.531 Dist. restrs. and SS energy: 3.639 (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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -3007.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.294615 (E_RNA) where: Base-Base interactions energy: -2050.330 where: short stacking energy: -864.762 Base-Backbone interact. energy: -2.612 local terms energy: -958.352835 where: bonds (distance) C4'-P energy: -172.711 bonds (distance) P-C4' energy: -168.741 flat angles C4'-P-C4' energy: -203.801 flat angles P-C4'-P energy: -140.632 tors. eta vs tors. theta energy: -272.466 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2967.417177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.417177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.566811 (E_RNA) where: Base-Base interactions energy: -2052.111 where: short stacking energy: -823.875 Base-Backbone interact. energy: -0.406 local terms energy: -921.050146 where: bonds (distance) C4'-P energy: -172.247 bonds (distance) P-C4' energy: -153.845 flat angles C4'-P-C4' energy: -186.402 flat angles P-C4'-P energy: -139.717 tors. eta vs tors. theta energy: -268.839 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2797.584104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.584104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.255119 (E_RNA) where: Base-Base interactions energy: -1934.198 where: short stacking energy: -803.997 Base-Backbone interact. energy: 7.897 local terms energy: -878.954592 where: bonds (distance) C4'-P energy: -178.246 bonds (distance) P-C4' energy: -159.796 flat angles C4'-P-C4' energy: -176.034 flat angles P-C4'-P energy: -130.546 tors. eta vs tors. theta energy: -234.332 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2735.102009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.102009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.969195 (E_RNA) where: Base-Base interactions energy: -1872.877 where: short stacking energy: -764.243 Base-Backbone interact. energy: -1.115 local terms energy: -867.977416 where: bonds (distance) C4'-P energy: -155.549 bonds (distance) P-C4' energy: -163.381 flat angles C4'-P-C4' energy: -183.236 flat angles P-C4'-P energy: -117.623 tors. eta vs tors. theta energy: -248.189 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2444.173291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.173291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.955087 (E_RNA) where: Base-Base interactions energy: -1641.420 where: short stacking energy: -697.593 Base-Backbone interact. energy: 3.396 local terms energy: -811.930483 where: bonds (distance) C4'-P energy: -154.087 bonds (distance) P-C4' energy: -143.017 flat angles C4'-P-C4' energy: -182.176 flat angles P-C4'-P energy: -125.637 tors. eta vs tors. theta energy: -207.013 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2358.834836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.834836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.348978 (E_RNA) where: Base-Base interactions energy: -1626.661 where: short stacking energy: -649.003 Base-Backbone interact. energy: -3.242 local terms energy: -742.446417 where: bonds (distance) C4'-P energy: -147.292 bonds (distance) P-C4' energy: -126.957 flat angles C4'-P-C4' energy: -163.865 flat angles P-C4'-P energy: -101.850 tors. eta vs tors. theta energy: -202.482 Dist. restrs. and SS energy: 13.514 (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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2066.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.971726 (E_RNA) where: Base-Base interactions energy: -1429.006 where: short stacking energy: -556.280 Base-Backbone interact. energy: -2.751 local terms energy: -652.215184 where: bonds (distance) C4'-P energy: -139.207 bonds (distance) P-C4' energy: -145.800 flat angles C4'-P-C4' energy: -134.200 flat angles P-C4'-P energy: -76.570 tors. eta vs tors. theta energy: -156.439 Dist. restrs. and SS energy: 17.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1935.176630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.176630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.497330 (E_RNA) where: Base-Base interactions energy: -1371.197 where: short stacking energy: -530.851 Base-Backbone interact. energy: 1.775 local terms energy: -591.075256 where: bonds (distance) C4'-P energy: -115.253 bonds (distance) P-C4' energy: -137.913 flat angles C4'-P-C4' energy: -135.002 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -123.317 Dist. restrs. and SS energy: 25.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -3260.947596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.691824 (E_RNA) where: Base-Base interactions energy: -2235.472 where: short stacking energy: -941.214 Base-Backbone interact. energy: -4.378 local terms energy: -1023.842352 where: bonds (distance) C4'-P energy: -190.855 bonds (distance) P-C4' energy: -184.050 flat angles C4'-P-C4' energy: -214.347 flat angles P-C4'-P energy: -141.731 tors. eta vs tors. theta energy: -292.860 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -3196.881588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.881588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3201.359801 (E_RNA) where: Base-Base interactions energy: -2241.009 where: short stacking energy: -868.534 Base-Backbone interact. energy: -1.341 local terms energy: -959.010201 where: bonds (distance) C4'-P energy: -173.357 bonds (distance) P-C4' energy: -165.673 flat angles C4'-P-C4' energy: -206.776 flat angles P-C4'-P energy: -142.567 tors. eta vs tors. theta energy: -270.638 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -3034.240573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.629652 (E_RNA) where: Base-Base interactions energy: -2074.289 where: short stacking energy: -871.760 Base-Backbone interact. energy: 4.702 local terms energy: -967.043283 where: bonds (distance) C4'-P energy: -177.926 bonds (distance) P-C4' energy: -172.052 flat angles C4'-P-C4' energy: -194.990 flat angles P-C4'-P energy: -136.131 tors. eta vs tors. theta energy: -285.945 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2943.422744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.422744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.098235 (E_RNA) where: Base-Base interactions energy: -2039.529 where: short stacking energy: -835.786 Base-Backbone interact. energy: -4.846 local terms energy: -905.723934 where: bonds (distance) C4'-P energy: -166.216 bonds (distance) P-C4' energy: -178.578 flat angles C4'-P-C4' energy: -185.132 flat angles P-C4'-P energy: -110.077 tors. eta vs tors. theta energy: -265.720 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2726.819719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.819719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.295289 (E_RNA) where: Base-Base interactions energy: -1871.064 where: short stacking energy: -781.567 Base-Backbone interact. energy: 0.331 local terms energy: -860.562844 where: bonds (distance) C4'-P energy: -136.246 bonds (distance) P-C4' energy: -194.078 flat angles C4'-P-C4' energy: -174.823 flat angles P-C4'-P energy: -119.637 tors. eta vs tors. theta energy: -235.779 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2713.951706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.951706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.746226 (E_RNA) where: Base-Base interactions energy: -1871.003 where: short stacking energy: -776.209 Base-Backbone interact. energy: 3.286 local terms energy: -852.029580 where: bonds (distance) C4'-P energy: -147.899 bonds (distance) P-C4' energy: -167.480 flat angles C4'-P-C4' energy: -185.448 flat angles P-C4'-P energy: -117.392 tors. eta vs tors. theta energy: -233.810 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2439.173185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.173185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.860605 (E_RNA) where: Base-Base interactions energy: -1635.828 where: short stacking energy: -691.691 Base-Backbone interact. energy: -3.441 local terms energy: -806.591310 where: bonds (distance) C4'-P energy: -146.883 bonds (distance) P-C4' energy: -163.128 flat angles C4'-P-C4' energy: -186.049 flat angles P-C4'-P energy: -106.539 tors. eta vs tors. theta energy: -203.992 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2363.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.576632 (E_RNA) where: Base-Base interactions energy: -1600.484 where: short stacking energy: -655.800 Base-Backbone interact. energy: 1.225 local terms energy: -780.318402 where: bonds (distance) C4'-P energy: -155.797 bonds (distance) P-C4' energy: -154.019 flat angles C4'-P-C4' energy: -154.608 flat angles P-C4'-P energy: -110.941 tors. eta vs tors. theta energy: -204.954 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2096.123964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.123964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.368511 (E_RNA) where: Base-Base interactions energy: -1452.643 where: short stacking energy: -587.376 Base-Backbone interact. energy: -0.838 local terms energy: -659.887861 where: bonds (distance) C4'-P energy: -131.370 bonds (distance) P-C4' energy: -139.650 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -68.384 tors. eta vs tors. theta energy: -162.233 Dist. restrs. and SS energy: 17.245 (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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1902.579580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.579580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.646454 (E_RNA) where: Base-Base interactions energy: -1302.164 where: short stacking energy: -498.486 Base-Backbone interact. energy: -0.178 local terms energy: -628.303979 where: bonds (distance) C4'-P energy: -120.714 bonds (distance) P-C4' energy: -159.342 flat angles C4'-P-C4' energy: -125.267 flat angles P-C4'-P energy: -89.872 tors. eta vs tors. theta energy: -133.109 Dist. restrs. and SS energy: 28.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3239.999872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3239.999872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3243.105289 (E_RNA) where: Base-Base interactions energy: -2239.089 where: short stacking energy: -926.790 Base-Backbone interact. energy: 0.784 local terms energy: -1004.800025 where: bonds (distance) C4'-P energy: -177.430 bonds (distance) P-C4' energy: -180.038 flat angles C4'-P-C4' energy: -209.235 flat angles P-C4'-P energy: -147.933 tors. eta vs tors. theta energy: -290.164 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -3227.567630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.567630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3231.723949 (E_RNA) where: Base-Base interactions energy: -2236.553 where: short stacking energy: -919.979 Base-Backbone interact. energy: -4.044 local terms energy: -991.126037 where: bonds (distance) C4'-P energy: -164.338 bonds (distance) P-C4' energy: -187.928 flat angles C4'-P-C4' energy: -203.212 flat angles P-C4'-P energy: -146.967 tors. eta vs tors. theta energy: -288.681 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -3046.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.139795 (E_RNA) where: Base-Base interactions energy: -2076.218 where: short stacking energy: -885.519 Base-Backbone interact. energy: -1.536 local terms energy: -971.386216 where: bonds (distance) C4'-P energy: -166.945 bonds (distance) P-C4' energy: -168.632 flat angles C4'-P-C4' energy: -198.348 flat angles P-C4'-P energy: -151.766 tors. eta vs tors. theta energy: -285.696 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2936.046737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.711545 (E_RNA) where: Base-Base interactions energy: -2024.729 where: short stacking energy: -827.180 Base-Backbone interact. energy: -3.500 local terms energy: -918.482333 where: bonds (distance) C4'-P energy: -174.693 bonds (distance) P-C4' energy: -159.841 flat angles C4'-P-C4' energy: -184.464 flat angles P-C4'-P energy: -126.893 tors. eta vs tors. theta energy: -272.592 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2810.489163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.489163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.947319 (E_RNA) where: Base-Base interactions energy: -1944.567 where: short stacking energy: -810.819 Base-Backbone interact. energy: -0.045 local terms energy: -873.335204 where: bonds (distance) C4'-P energy: -146.580 bonds (distance) P-C4' energy: -177.165 flat angles C4'-P-C4' energy: -194.149 flat angles P-C4'-P energy: -110.000 tors. eta vs tors. theta energy: -245.442 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2680.944029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.944029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.942429 (E_RNA) where: Base-Base interactions energy: -1825.852 where: short stacking energy: -740.710 Base-Backbone interact. energy: -5.600 local terms energy: -853.490038 where: bonds (distance) C4'-P energy: -143.907 bonds (distance) P-C4' energy: -165.577 flat angles C4'-P-C4' energy: -182.235 flat angles P-C4'-P energy: -116.336 tors. eta vs tors. theta energy: -245.435 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2448.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.275627 (E_RNA) where: Base-Base interactions energy: -1611.216 where: short stacking energy: -664.752 Base-Backbone interact. energy: -3.603 local terms energy: -839.457178 where: bonds (distance) C4'-P energy: -154.797 bonds (distance) P-C4' energy: -161.244 flat angles C4'-P-C4' energy: -177.931 flat angles P-C4'-P energy: -122.758 tors. eta vs tors. theta energy: -222.727 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2313.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.169655 (E_RNA) where: Base-Base interactions energy: -1562.140 where: short stacking energy: -656.494 Base-Backbone interact. energy: -4.257 local terms energy: -768.773200 where: bonds (distance) C4'-P energy: -158.057 bonds (distance) P-C4' energy: -147.193 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -106.885 tors. eta vs tors. theta energy: -182.996 Dist. restrs. and SS energy: 21.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2078.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.028063 (E_RNA) where: Base-Base interactions energy: -1388.927 where: short stacking energy: -598.900 Base-Backbone interact. energy: 4.077 local terms energy: -709.178007 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -155.386 flat angles C4'-P-C4' energy: -172.019 flat angles P-C4'-P energy: -90.507 tors. eta vs tors. theta energy: -151.552 Dist. restrs. and SS energy: 15.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1954.886045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.886045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.668303 (E_RNA) where: Base-Base interactions energy: -1346.471 where: short stacking energy: -536.006 Base-Backbone interact. energy: 3.025 local terms energy: -631.222063 where: bonds (distance) C4'-P energy: -142.177 bonds (distance) P-C4' energy: -139.968 flat angles C4'-P-C4' energy: -136.179 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -132.292 Dist. restrs. and SS energy: 19.782 (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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3320.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3323.206910 (E_RNA) where: Base-Base interactions energy: -2294.501 where: short stacking energy: -922.041 Base-Backbone interact. energy: 1.415 local terms energy: -1030.120907 where: bonds (distance) C4'-P energy: -197.382 bonds (distance) P-C4' energy: -174.989 flat angles C4'-P-C4' energy: -212.259 flat angles P-C4'-P energy: -148.544 tors. eta vs tors. theta energy: -296.947 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -3167.278177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.278177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.700661 (E_RNA) where: Base-Base interactions energy: -2199.908 where: short stacking energy: -912.550 Base-Backbone interact. energy: -3.948 local terms energy: -967.844304 where: bonds (distance) C4'-P energy: -169.006 bonds (distance) P-C4' energy: -174.316 flat angles C4'-P-C4' energy: -207.739 flat angles P-C4'-P energy: -125.855 tors. eta vs tors. theta energy: -290.927 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2977.016006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.016006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.929084 (E_RNA) where: Base-Base interactions energy: -2054.679 where: short stacking energy: -842.635 Base-Backbone interact. energy: -3.377 local terms energy: -922.872727 where: bonds (distance) C4'-P energy: -148.169 bonds (distance) P-C4' energy: -168.935 flat angles C4'-P-C4' energy: -195.546 flat angles P-C4'-P energy: -142.247 tors. eta vs tors. theta energy: -267.977 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2901.818625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.818625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.484117 (E_RNA) where: Base-Base interactions energy: -2005.634 where: short stacking energy: -844.010 Base-Backbone interact. energy: -5.649 local terms energy: -896.200575 where: bonds (distance) C4'-P energy: -153.413 bonds (distance) P-C4' energy: -150.223 flat angles C4'-P-C4' energy: -198.882 flat angles P-C4'-P energy: -121.863 tors. eta vs tors. theta energy: -271.819 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2784.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.556490 (E_RNA) where: Base-Base interactions energy: -1932.445 where: short stacking energy: -799.951 Base-Backbone interact. energy: 0.602 local terms energy: -857.713585 where: bonds (distance) C4'-P energy: -158.222 bonds (distance) P-C4' energy: -167.728 flat angles C4'-P-C4' energy: -185.459 flat angles P-C4'-P energy: -107.860 tors. eta vs tors. theta energy: -238.445 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2648.791082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.161744 (E_RNA) where: Base-Base interactions energy: -1799.910 where: short stacking energy: -731.796 Base-Backbone interact. energy: -0.231 local terms energy: -860.020839 where: bonds (distance) C4'-P energy: -155.118 bonds (distance) P-C4' energy: -162.548 flat angles C4'-P-C4' energy: -193.090 flat angles P-C4'-P energy: -114.974 tors. eta vs tors. theta energy: -234.291 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2496.907891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.387563 (E_RNA) where: Base-Base interactions energy: -1687.797 where: short stacking energy: -675.661 Base-Backbone interact. energy: -3.088 local terms energy: -810.502782 where: bonds (distance) C4'-P energy: -153.429 bonds (distance) P-C4' energy: -167.737 flat angles C4'-P-C4' energy: -162.784 flat angles P-C4'-P energy: -112.680 tors. eta vs tors. theta energy: -213.872 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2366.656157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.656157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.463519 (E_RNA) where: Base-Base interactions energy: -1618.487 where: short stacking energy: -675.326 Base-Backbone interact. energy: -5.587 local terms energy: -757.388734 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -161.193 flat angles C4'-P-C4' energy: -169.585 flat angles P-C4'-P energy: -103.323 tors. eta vs tors. theta energy: -201.000 Dist. restrs. and SS energy: 14.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2138.398205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.398205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.240447 (E_RNA) where: Base-Base interactions energy: -1488.316 where: short stacking energy: -626.808 Base-Backbone interact. energy: 2.626 local terms energy: -666.550176 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -115.958 flat angles C4'-P-C4' energy: -157.530 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -175.324 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1873.259466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.259466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.090148 (E_RNA) where: Base-Base interactions energy: -1323.128 where: short stacking energy: -517.462 Base-Backbone interact. energy: -1.921 local terms energy: -588.040962 where: bonds (distance) C4'-P energy: -109.835 bonds (distance) P-C4' energy: -134.714 flat angles C4'-P-C4' energy: -128.258 flat angles P-C4'-P energy: -76.287 tors. eta vs tors. theta energy: -138.948 Dist. restrs. and SS energy: 39.831 (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: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -3306.757500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.757500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3309.557535 (E_RNA) where: Base-Base interactions energy: -2295.031 where: short stacking energy: -938.095 Base-Backbone interact. energy: -6.113 local terms energy: -1008.412892 where: bonds (distance) C4'-P energy: -162.046 bonds (distance) P-C4' energy: -180.597 flat angles C4'-P-C4' energy: -225.954 flat angles P-C4'-P energy: -139.847 tors. eta vs tors. theta energy: -299.970 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -3164.270158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.668601 (E_RNA) where: Base-Base interactions energy: -2204.511 where: short stacking energy: -893.609 Base-Backbone interact. energy: -2.725 local terms energy: -959.432790 where: bonds (distance) C4'-P energy: -161.809 bonds (distance) P-C4' energy: -172.062 flat angles C4'-P-C4' energy: -205.025 flat angles P-C4'-P energy: -135.321 tors. eta vs tors. theta energy: -285.215 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2990.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.910958 (E_RNA) where: Base-Base interactions energy: -2055.453 where: short stacking energy: -848.889 Base-Backbone interact. energy: -4.584 local terms energy: -932.873582 where: bonds (distance) C4'-P energy: -172.937 bonds (distance) P-C4' energy: -156.603 flat angles C4'-P-C4' energy: -187.240 flat angles P-C4'-P energy: -145.698 tors. eta vs tors. theta energy: -270.395 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2937.102071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.102071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.120616 (E_RNA) where: Base-Base interactions energy: -2045.968 where: short stacking energy: -819.516 Base-Backbone interact. energy: -4.861 local terms energy: -891.291153 where: bonds (distance) C4'-P energy: -162.108 bonds (distance) P-C4' energy: -151.232 flat angles C4'-P-C4' energy: -194.161 flat angles P-C4'-P energy: -121.901 tors. eta vs tors. theta energy: -261.890 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2806.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.424522 (E_RNA) where: Base-Base interactions energy: -1924.603 where: short stacking energy: -814.614 Base-Backbone interact. energy: -1.901 local terms energy: -885.920572 where: bonds (distance) C4'-P energy: -141.157 bonds (distance) P-C4' energy: -158.861 flat angles C4'-P-C4' energy: -208.505 flat angles P-C4'-P energy: -137.808 tors. eta vs tors. theta energy: -239.589 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2663.372597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.372597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.632519 (E_RNA) where: Base-Base interactions energy: -1832.525 where: short stacking energy: -775.663 Base-Backbone interact. energy: -1.442 local terms energy: -835.665663 where: bonds (distance) C4'-P energy: -150.093 bonds (distance) P-C4' energy: -150.811 flat angles C4'-P-C4' energy: -158.519 flat angles P-C4'-P energy: -116.268 tors. eta vs tors. theta energy: -259.975 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2455.921972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.921972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.988499 (E_RNA) where: Base-Base interactions energy: -1668.574 where: short stacking energy: -662.040 Base-Backbone interact. energy: -2.489 local terms energy: -788.925831 where: bonds (distance) C4'-P energy: -161.537 bonds (distance) P-C4' energy: -147.818 flat angles C4'-P-C4' energy: -169.024 flat angles P-C4'-P energy: -101.619 tors. eta vs tors. theta energy: -208.928 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2327.888239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.888239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.539983 (E_RNA) where: Base-Base interactions energy: -1558.436 where: short stacking energy: -631.767 Base-Backbone interact. energy: 1.798 local terms energy: -779.901472 where: bonds (distance) C4'-P energy: -156.061 bonds (distance) P-C4' energy: -149.023 flat angles C4'-P-C4' energy: -174.355 flat angles P-C4'-P energy: -111.204 tors. eta vs tors. theta energy: -189.258 Dist. restrs. and SS energy: 8.652 (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: 467 Temperature: 1.300000 Total energy: -2051.521256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.521256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.753124 (E_RNA) where: Base-Base interactions energy: -1398.014 where: short stacking energy: -567.138 Base-Backbone interact. energy: -3.014 local terms energy: -669.725433 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -137.554 flat angles C4'-P-C4' energy: -163.412 flat angles P-C4'-P energy: -96.846 tors. eta vs tors. theta energy: -142.222 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1929.636610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.361333 (E_RNA) where: Base-Base interactions energy: -1281.871 where: short stacking energy: -491.285 Base-Backbone interact. energy: -4.343 local terms energy: -671.147369 where: bonds (distance) C4'-P energy: -154.271 bonds (distance) P-C4' energy: -149.731 flat angles C4'-P-C4' energy: -162.233 flat angles P-C4'-P energy: -89.590 tors. eta vs tors. theta energy: -115.322 Dist. restrs. and SS energy: 27.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -3292.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3295.766483 (E_RNA) where: Base-Base interactions energy: -2270.663 where: short stacking energy: -916.739 Base-Backbone interact. energy: -0.841 local terms energy: -1024.262518 where: bonds (distance) C4'-P energy: -188.828 bonds (distance) P-C4' energy: -180.877 flat angles C4'-P-C4' energy: -214.804 flat angles P-C4'-P energy: -147.077 tors. eta vs tors. theta energy: -292.676 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -3180.789739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.789739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.356880 (E_RNA) where: Base-Base interactions energy: -2179.514 where: short stacking energy: -912.545 Base-Backbone interact. energy: -0.424 local terms energy: -1003.418498 where: bonds (distance) C4'-P energy: -174.272 bonds (distance) P-C4' energy: -188.443 flat angles C4'-P-C4' energy: -214.595 flat angles P-C4'-P energy: -140.243 tors. eta vs tors. theta energy: -285.865 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2972.784249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.784249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.180712 (E_RNA) where: Base-Base interactions energy: -2020.930 where: short stacking energy: -860.709 Base-Backbone interact. energy: -3.252 local terms energy: -950.999320 where: bonds (distance) C4'-P energy: -181.051 bonds (distance) P-C4' energy: -159.811 flat angles C4'-P-C4' energy: -201.107 flat angles P-C4'-P energy: -138.090 tors. eta vs tors. theta energy: -270.941 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2903.375737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.375737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.693308 (E_RNA) where: Base-Base interactions energy: -1988.108 where: short stacking energy: -789.204 Base-Backbone interact. energy: -1.818 local terms energy: -918.766954 where: bonds (distance) C4'-P energy: -161.615 bonds (distance) P-C4' energy: -171.570 flat angles C4'-P-C4' energy: -188.748 flat angles P-C4'-P energy: -130.248 tors. eta vs tors. theta energy: -266.586 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2754.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.617748 (E_RNA) where: Base-Base interactions energy: -1898.820 where: short stacking energy: -788.111 Base-Backbone interact. energy: -1.579 local terms energy: -858.218457 where: bonds (distance) C4'-P energy: -163.957 bonds (distance) P-C4' energy: -153.188 flat angles C4'-P-C4' energy: -180.108 flat angles P-C4'-P energy: -109.230 tors. eta vs tors. theta energy: -251.736 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2649.009244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.009244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.271155 (E_RNA) where: Base-Base interactions energy: -1841.694 where: short stacking energy: -761.597 Base-Backbone interact. energy: 6.819 local terms energy: -819.396741 where: bonds (distance) C4'-P energy: -135.166 bonds (distance) P-C4' energy: -145.579 flat angles C4'-P-C4' energy: -185.521 flat angles P-C4'-P energy: -120.818 tors. eta vs tors. theta energy: -232.312 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2433.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.169527 (E_RNA) where: Base-Base interactions energy: -1613.789 where: short stacking energy: -675.029 Base-Backbone interact. energy: 6.191 local terms energy: -831.571819 where: bonds (distance) C4'-P energy: -164.817 bonds (distance) P-C4' energy: -158.461 flat angles C4'-P-C4' energy: -182.624 flat angles P-C4'-P energy: -111.631 tors. eta vs tors. theta energy: -214.039 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2355.236692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.236692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.624701 (E_RNA) where: Base-Base interactions energy: -1584.507 where: short stacking energy: -631.880 Base-Backbone interact. energy: -2.044 local terms energy: -777.074424 where: bonds (distance) C4'-P energy: -131.185 bonds (distance) P-C4' energy: -165.693 flat angles C4'-P-C4' energy: -177.173 flat angles P-C4'-P energy: -109.074 tors. eta vs tors. theta energy: -193.951 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2080.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.895214 (E_RNA) where: Base-Base interactions energy: -1411.264 where: short stacking energy: -544.901 Base-Backbone interact. energy: 2.363 local terms energy: -689.994579 where: bonds (distance) C4'-P energy: -130.803 bonds (distance) P-C4' energy: -140.810 flat angles C4'-P-C4' energy: -174.047 flat angles P-C4'-P energy: -96.028 tors. eta vs tors. theta energy: -148.307 Dist. restrs. and SS energy: 18.664 (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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1909.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.769692 (E_RNA) where: Base-Base interactions energy: -1287.107 where: short stacking energy: -467.641 Base-Backbone interact. energy: -5.092 local terms energy: -650.571225 where: bonds (distance) C4'-P energy: -141.407 bonds (distance) P-C4' energy: -150.556 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -84.307 tors. eta vs tors. theta energy: -131.690 Dist. restrs. and SS energy: 33.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3280.450161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.450161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3282.523805 (E_RNA) where: Base-Base interactions energy: -2275.902 where: short stacking energy: -922.049 Base-Backbone interact. energy: 1.542 local terms energy: -1008.163428 where: bonds (distance) C4'-P energy: -177.283 bonds (distance) P-C4' energy: -199.322 flat angles C4'-P-C4' energy: -201.143 flat angles P-C4'-P energy: -134.599 tors. eta vs tors. theta energy: -295.816 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -3150.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.855268 (E_RNA) where: Base-Base interactions energy: -2177.076 where: short stacking energy: -913.515 Base-Backbone interact. energy: -5.062 local terms energy: -971.717266 where: bonds (distance) C4'-P energy: -154.467 bonds (distance) P-C4' energy: -180.479 flat angles C4'-P-C4' energy: -211.289 flat angles P-C4'-P energy: -140.193 tors. eta vs tors. theta energy: -285.289 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2958.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.116846 (E_RNA) where: Base-Base interactions energy: -2013.922 where: short stacking energy: -837.664 Base-Backbone interact. energy: -4.606 local terms energy: -944.588591 where: bonds (distance) C4'-P energy: -175.285 bonds (distance) P-C4' energy: -160.606 flat angles C4'-P-C4' energy: -205.283 flat angles P-C4'-P energy: -138.705 tors. eta vs tors. theta energy: -264.710 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2918.363974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.363974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.745794 (E_RNA) where: Base-Base interactions energy: -2016.580 where: short stacking energy: -795.579 Base-Backbone interact. energy: -4.349 local terms energy: -902.816470 where: bonds (distance) C4'-P energy: -155.933 bonds (distance) P-C4' energy: -173.470 flat angles C4'-P-C4' energy: -202.765 flat angles P-C4'-P energy: -112.936 tors. eta vs tors. theta energy: -257.713 Dist. restrs. and SS energy: 5.382 (S_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: 469 Temperature: 1.100000 Total energy: -2761.068466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.068466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.081094 (E_RNA) where: Base-Base interactions energy: -1880.986 where: short stacking energy: -799.847 Base-Backbone interact. energy: -3.169 local terms energy: -884.926160 where: bonds (distance) C4'-P energy: -168.123 bonds (distance) P-C4' energy: -158.240 flat angles C4'-P-C4' energy: -188.829 flat angles P-C4'-P energy: -120.796 tors. eta vs tors. theta energy: -248.938 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2656.589391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.589391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.251780 (E_RNA) where: Base-Base interactions energy: -1835.734 where: short stacking energy: -763.155 Base-Backbone interact. energy: 3.160 local terms energy: -831.677661 where: bonds (distance) C4'-P energy: -161.361 bonds (distance) P-C4' energy: -159.446 flat angles C4'-P-C4' energy: -176.429 flat angles P-C4'-P energy: -105.695 tors. eta vs tors. theta energy: -228.746 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2396.197961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.197961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.280161 (E_RNA) where: Base-Base interactions energy: -1622.999 where: short stacking energy: -661.347 Base-Backbone interact. energy: -2.439 local terms energy: -777.842183 where: bonds (distance) C4'-P energy: -151.681 bonds (distance) P-C4' energy: -136.855 flat angles C4'-P-C4' energy: -177.889 flat angles P-C4'-P energy: -105.776 tors. eta vs tors. theta energy: -205.643 Dist. restrs. and SS energy: 7.082 (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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2279.717359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.717359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.403935 (E_RNA) where: Base-Base interactions energy: -1532.207 where: short stacking energy: -630.307 Base-Backbone interact. energy: -0.008 local terms energy: -761.189198 where: bonds (distance) C4'-P energy: -155.063 bonds (distance) P-C4' energy: -168.933 flat angles C4'-P-C4' energy: -162.793 flat angles P-C4'-P energy: -85.465 tors. eta vs tors. theta energy: -188.936 Dist. restrs. and SS energy: 13.687 (S_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: -2067.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.944925 (E_RNA) where: Base-Base interactions energy: -1386.476 where: short stacking energy: -556.006 Base-Backbone interact. energy: -0.952 local terms energy: -702.516402 where: bonds (distance) C4'-P energy: -160.683 bonds (distance) P-C4' energy: -132.307 flat angles C4'-P-C4' energy: -149.540 flat angles P-C4'-P energy: -91.736 tors. eta vs tors. theta energy: -168.251 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1969.706608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.706608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.560280 (E_RNA) where: Base-Base interactions energy: -1347.289 where: short stacking energy: -531.570 Base-Backbone interact. energy: 9.905 local terms energy: -658.176445 where: bonds (distance) C4'-P energy: -132.606 bonds (distance) P-C4' energy: -144.395 flat angles C4'-P-C4' energy: -147.184 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -144.978 Dist. restrs. and SS energy: 25.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3260.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3260.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3263.182998 (E_RNA) where: Base-Base interactions energy: -2291.043 where: short stacking energy: -932.714 Base-Backbone interact. energy: 1.932 local terms energy: -974.071423 where: bonds (distance) C4'-P energy: -180.956 bonds (distance) P-C4' energy: -162.608 flat angles C4'-P-C4' energy: -201.452 flat angles P-C4'-P energy: -141.438 tors. eta vs tors. theta energy: -287.619 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -3153.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.651839 (E_RNA) where: Base-Base interactions energy: -2175.667 where: short stacking energy: -911.473 Base-Backbone interact. energy: 0.927 local terms energy: -981.911748 where: bonds (distance) C4'-P energy: -163.980 bonds (distance) P-C4' energy: -188.017 flat angles C4'-P-C4' energy: -204.568 flat angles P-C4'-P energy: -139.185 tors. eta vs tors. theta energy: -286.162 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -3002.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.154636 (E_RNA) where: Base-Base interactions energy: -2069.710 where: short stacking energy: -848.379 Base-Backbone interact. energy: 1.940 local terms energy: -939.384692 where: bonds (distance) C4'-P energy: -166.899 bonds (distance) P-C4' energy: -182.677 flat angles C4'-P-C4' energy: -198.488 flat angles P-C4'-P energy: -109.833 tors. eta vs tors. theta energy: -281.488 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2904.299579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.299579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.038489 (E_RNA) where: Base-Base interactions energy: -2002.363 where: short stacking energy: -833.373 Base-Backbone interact. energy: -1.136 local terms energy: -903.539701 where: bonds (distance) C4'-P energy: -171.921 bonds (distance) P-C4' energy: -148.200 flat angles C4'-P-C4' energy: -193.554 flat angles P-C4'-P energy: -129.054 tors. eta vs tors. theta energy: -260.811 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2792.549223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.549223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.992660 (E_RNA) where: Base-Base interactions energy: -1921.204 where: short stacking energy: -773.963 Base-Backbone interact. energy: -1.706 local terms energy: -877.082792 where: bonds (distance) C4'-P energy: -163.640 bonds (distance) P-C4' energy: -153.383 flat angles C4'-P-C4' energy: -194.018 flat angles P-C4'-P energy: -120.537 tors. eta vs tors. theta energy: -245.505 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2616.806072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.806072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.292081 (E_RNA) where: Base-Base interactions energy: -1818.989 where: short stacking energy: -725.825 Base-Backbone interact. energy: 3.302 local terms energy: -805.605671 where: bonds (distance) C4'-P energy: -148.568 bonds (distance) P-C4' energy: -141.971 flat angles C4'-P-C4' energy: -155.168 flat angles P-C4'-P energy: -125.346 tors. eta vs tors. theta energy: -234.553 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2441.720303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.720303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.226525 (E_RNA) where: Base-Base interactions energy: -1666.114 where: short stacking energy: -679.602 Base-Backbone interact. energy: 2.074 local terms energy: -784.186746 where: bonds (distance) C4'-P energy: -151.727 bonds (distance) P-C4' energy: -159.834 flat angles C4'-P-C4' energy: -178.004 flat angles P-C4'-P energy: -90.445 tors. eta vs tors. theta energy: -204.176 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2355.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.688189 (E_RNA) where: Base-Base interactions energy: -1633.736 where: short stacking energy: -680.673 Base-Backbone interact. energy: -0.273 local terms energy: -731.679256 where: bonds (distance) C4'-P energy: -141.232 bonds (distance) P-C4' energy: -122.850 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -100.604 tors. eta vs tors. theta energy: -198.855 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2030.561629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.561629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.406749 (E_RNA) where: Base-Base interactions energy: -1382.846 where: short stacking energy: -574.619 Base-Backbone interact. energy: -3.873 local terms energy: -666.687812 where: bonds (distance) C4'-P energy: -151.349 bonds (distance) P-C4' energy: -138.501 flat angles C4'-P-C4' energy: -151.146 flat angles P-C4'-P energy: -78.268 tors. eta vs tors. theta energy: -147.425 Dist. restrs. and SS energy: 22.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1946.098312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.098312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.162181 (E_RNA) where: Base-Base interactions energy: -1329.179 where: short stacking energy: -520.928 Base-Backbone interact. energy: -2.297 local terms energy: -645.686222 where: bonds (distance) C4'-P energy: -122.987 bonds (distance) P-C4' energy: -152.745 flat angles C4'-P-C4' energy: -147.215 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -137.673 Dist. restrs. and SS energy: 31.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3252.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.136809 (E_RNA) where: Base-Base interactions energy: -2263.603 where: short stacking energy: -910.297 Base-Backbone interact. energy: 2.300 local terms energy: -993.833739 where: bonds (distance) C4'-P energy: -167.533 bonds (distance) P-C4' energy: -193.478 flat angles C4'-P-C4' energy: -209.496 flat angles P-C4'-P energy: -139.813 tors. eta vs tors. theta energy: -283.513 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -3181.002233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.002233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.250476 (E_RNA) where: Base-Base interactions energy: -2184.161 where: short stacking energy: -911.387 Base-Backbone interact. energy: -5.154 local terms energy: -993.935746 where: bonds (distance) C4'-P energy: -161.944 bonds (distance) P-C4' energy: -188.157 flat angles C4'-P-C4' energy: -205.852 flat angles P-C4'-P energy: -146.407 tors. eta vs tors. theta energy: -291.575 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2986.874189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.874189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.164874 (E_RNA) where: Base-Base interactions energy: -2077.012 where: short stacking energy: -829.468 Base-Backbone interact. energy: -1.734 local terms energy: -912.418969 where: bonds (distance) C4'-P energy: -163.654 bonds (distance) P-C4' energy: -180.910 flat angles C4'-P-C4' energy: -189.860 flat angles P-C4'-P energy: -126.885 tors. eta vs tors. theta energy: -251.110 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2853.999228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.999228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.129211 (E_RNA) where: Base-Base interactions energy: -1943.654 where: short stacking energy: -821.535 Base-Backbone interact. energy: -2.243 local terms energy: -917.233028 where: bonds (distance) C4'-P energy: -177.558 bonds (distance) P-C4' energy: -169.422 flat angles C4'-P-C4' energy: -196.762 flat angles P-C4'-P energy: -116.124 tors. eta vs tors. theta energy: -257.366 Dist. restrs. and SS energy: 9.130 (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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2738.188649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.188649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.422330 (E_RNA) where: Base-Base interactions energy: -1883.886 where: short stacking energy: -750.668 Base-Backbone interact. energy: 2.694 local terms energy: -867.230545 where: bonds (distance) C4'-P energy: -170.742 bonds (distance) P-C4' energy: -166.487 flat angles C4'-P-C4' energy: -184.929 flat angles P-C4'-P energy: -113.185 tors. eta vs tors. theta energy: -231.887 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2592.867282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.068856 (E_RNA) where: Base-Base interactions energy: -1758.887 where: short stacking energy: -737.349 Base-Backbone interact. energy: 3.261 local terms energy: -841.443685 where: bonds (distance) C4'-P energy: -163.727 bonds (distance) P-C4' energy: -158.304 flat angles C4'-P-C4' energy: -167.142 flat angles P-C4'-P energy: -117.977 tors. eta vs tors. theta energy: -234.294 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2423.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.761948 (E_RNA) where: Base-Base interactions energy: -1648.057 where: short stacking energy: -690.530 Base-Backbone interact. energy: -1.440 local terms energy: -780.264980 where: bonds (distance) C4'-P energy: -149.283 bonds (distance) P-C4' energy: -145.835 flat angles C4'-P-C4' energy: -167.645 flat angles P-C4'-P energy: -114.514 tors. eta vs tors. theta energy: -202.988 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2334.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.003528 (E_RNA) where: Base-Base interactions energy: -1597.395 where: short stacking energy: -655.186 Base-Backbone interact. energy: 5.230 local terms energy: -753.838145 where: bonds (distance) C4'-P energy: -145.805 bonds (distance) P-C4' energy: -142.192 flat angles C4'-P-C4' energy: -158.292 flat angles P-C4'-P energy: -117.372 tors. eta vs tors. theta energy: -190.177 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2093.750514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.750514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.206378 (E_RNA) where: Base-Base interactions energy: -1423.512 where: short stacking energy: -601.015 Base-Backbone interact. energy: -2.041 local terms energy: -694.652692 where: bonds (distance) C4'-P energy: -165.613 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -161.688 flat angles P-C4'-P energy: -88.794 tors. eta vs tors. theta energy: -157.011 Dist. restrs. and SS energy: 26.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1955.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.889287 (E_RNA) where: Base-Base interactions energy: -1336.698 where: short stacking energy: -530.485 Base-Backbone interact. energy: 1.161 local terms energy: -639.352763 where: bonds (distance) C4'-P energy: -132.869 bonds (distance) P-C4' energy: -128.168 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -77.951 tors. eta vs tors. theta energy: -137.329 Dist. restrs. and SS energy: 19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -3252.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3255.512958 (E_RNA) where: Base-Base interactions energy: -2259.560 where: short stacking energy: -914.210 Base-Backbone interact. energy: -2.250 local terms energy: -993.703282 where: bonds (distance) C4'-P energy: -165.164 bonds (distance) P-C4' energy: -183.815 flat angles C4'-P-C4' energy: -215.653 flat angles P-C4'-P energy: -143.826 tors. eta vs tors. theta energy: -285.245 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -3163.503276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.503276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.866704 (E_RNA) where: Base-Base interactions energy: -2180.808 where: short stacking energy: -895.978 Base-Backbone interact. energy: -0.692 local terms energy: -986.366693 where: bonds (distance) C4'-P energy: -167.720 bonds (distance) P-C4' energy: -169.107 flat angles C4'-P-C4' energy: -216.355 flat angles P-C4'-P energy: -140.996 tors. eta vs tors. theta energy: -292.189 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2998.853701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.853701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.117865 (E_RNA) where: Base-Base interactions energy: -2080.620 where: short stacking energy: -847.156 Base-Backbone interact. energy: -1.717 local terms energy: -919.780881 where: bonds (distance) C4'-P energy: -162.756 bonds (distance) P-C4' energy: -156.753 flat angles C4'-P-C4' energy: -200.526 flat angles P-C4'-P energy: -126.740 tors. eta vs tors. theta energy: -273.006 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2795.623379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.136910 (E_RNA) where: Base-Base interactions energy: -1918.293 where: short stacking energy: -814.187 Base-Backbone interact. energy: 0.373 local terms energy: -880.217215 where: bonds (distance) C4'-P energy: -163.365 bonds (distance) P-C4' energy: -173.864 flat angles C4'-P-C4' energy: -176.957 flat angles P-C4'-P energy: -121.506 tors. eta vs tors. theta energy: -244.525 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2750.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.393963 (E_RNA) where: Base-Base interactions energy: -1876.579 where: short stacking energy: -790.487 Base-Backbone interact. energy: -0.727 local terms energy: -879.088361 where: bonds (distance) C4'-P energy: -168.926 bonds (distance) P-C4' energy: -160.157 flat angles C4'-P-C4' energy: -197.047 flat angles P-C4'-P energy: -117.278 tors. eta vs tors. theta energy: -235.681 Dist. restrs. and SS energy: 6.257 (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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2612.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.184786 (E_RNA) where: Base-Base interactions energy: -1786.939 where: short stacking energy: -728.310 Base-Backbone interact. energy: -0.873 local terms energy: -830.372122 where: bonds (distance) C4'-P energy: -147.636 bonds (distance) P-C4' energy: -159.055 flat angles C4'-P-C4' energy: -183.387 flat angles P-C4'-P energy: -121.088 tors. eta vs tors. theta energy: -219.206 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2444.431938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.431938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.646110 (E_RNA) where: Base-Base interactions energy: -1686.463 where: short stacking energy: -701.656 Base-Backbone interact. energy: -5.583 local terms energy: -758.600228 where: bonds (distance) C4'-P energy: -147.403 bonds (distance) P-C4' energy: -143.296 flat angles C4'-P-C4' energy: -163.701 flat angles P-C4'-P energy: -91.048 tors. eta vs tors. theta energy: -213.151 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2286.332765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.332765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.658606 (E_RNA) where: Base-Base interactions energy: -1535.857 where: short stacking energy: -627.705 Base-Backbone interact. energy: 6.005 local terms energy: -780.806633 where: bonds (distance) C4'-P energy: -149.267 bonds (distance) P-C4' energy: -141.122 flat angles C4'-P-C4' energy: -188.650 flat angles P-C4'-P energy: -106.977 tors. eta vs tors. theta energy: -194.791 Dist. restrs. and SS energy: 24.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2075.793576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.793576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.849044 (E_RNA) where: Base-Base interactions energy: -1428.801 where: short stacking energy: -596.772 Base-Backbone interact. energy: -0.542 local terms energy: -669.505941 where: bonds (distance) C4'-P energy: -129.805 bonds (distance) P-C4' energy: -145.519 flat angles C4'-P-C4' energy: -129.985 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -165.503 Dist. restrs. and SS energy: 23.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -2015.416521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.416521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.796955 (E_RNA) where: Base-Base interactions energy: -1370.665 where: short stacking energy: -546.074 Base-Backbone interact. energy: -1.522 local terms energy: -655.610608 where: bonds (distance) C4'-P energy: -137.979 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -148.484 flat angles P-C4'-P energy: -102.613 tors. eta vs tors. theta energy: -151.575 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -3282.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.480350 (E_RNA) where: Base-Base interactions energy: -2285.027 where: short stacking energy: -919.079 Base-Backbone interact. energy: -2.668 local terms energy: -997.785330 where: bonds (distance) C4'-P energy: -182.594 bonds (distance) P-C4' energy: -176.225 flat angles C4'-P-C4' energy: -199.595 flat angles P-C4'-P energy: -144.093 tors. eta vs tors. theta energy: -295.279 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -3154.034120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.075655 (E_RNA) where: Base-Base interactions energy: -2168.023 where: short stacking energy: -907.071 Base-Backbone interact. energy: 0.399 local terms energy: -989.451481 where: bonds (distance) C4'-P energy: -193.515 bonds (distance) P-C4' energy: -187.898 flat angles C4'-P-C4' energy: -201.143 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -294.141 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -3049.077031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.077031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.086856 (E_RNA) where: Base-Base interactions energy: -2102.980 where: short stacking energy: -848.653 Base-Backbone interact. energy: 1.865 local terms energy: -951.971860 where: bonds (distance) C4'-P energy: -166.999 bonds (distance) P-C4' energy: -179.316 flat angles C4'-P-C4' energy: -204.302 flat angles P-C4'-P energy: -129.139 tors. eta vs tors. theta energy: -272.216 Dist. restrs. and SS energy: 4.010 (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: 473 Temperature: 1.050000 Total energy: -2849.756325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.756325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.722988 (E_RNA) where: Base-Base interactions energy: -1956.694 where: short stacking energy: -806.370 Base-Backbone interact. energy: 1.402 local terms energy: -897.431410 where: bonds (distance) C4'-P energy: -158.722 bonds (distance) P-C4' energy: -158.149 flat angles C4'-P-C4' energy: -192.603 flat angles P-C4'-P energy: -134.163 tors. eta vs tors. theta energy: -253.794 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2734.673267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.673267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.111298 (E_RNA) where: Base-Base interactions energy: -1887.400 where: short stacking energy: -786.141 Base-Backbone interact. energy: -1.642 local terms energy: -850.069496 where: bonds (distance) C4'-P energy: -148.003 bonds (distance) P-C4' energy: -166.135 flat angles C4'-P-C4' energy: -187.308 flat angles P-C4'-P energy: -121.813 tors. eta vs tors. theta energy: -226.811 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2555.996232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.996232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.004115 (E_RNA) where: Base-Base interactions energy: -1739.250 where: short stacking energy: -726.847 Base-Backbone interact. energy: 2.733 local terms energy: -822.487021 where: bonds (distance) C4'-P energy: -153.989 bonds (distance) P-C4' energy: -167.073 flat angles C4'-P-C4' energy: -171.682 flat angles P-C4'-P energy: -114.013 tors. eta vs tors. theta energy: -215.730 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2469.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.365258 (E_RNA) where: Base-Base interactions energy: -1677.692 where: short stacking energy: -666.742 Base-Backbone interact. energy: -3.107 local terms energy: -798.566077 where: bonds (distance) C4'-P energy: -156.550 bonds (distance) P-C4' energy: -159.806 flat angles C4'-P-C4' energy: -153.735 flat angles P-C4'-P energy: -113.279 tors. eta vs tors. theta energy: -215.195 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2311.166920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.166920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.735397 (E_RNA) where: Base-Base interactions energy: -1519.379 where: short stacking energy: -617.206 Base-Backbone interact. energy: -1.368 local terms energy: -801.988562 where: bonds (distance) C4'-P energy: -151.354 bonds (distance) P-C4' energy: -175.167 flat angles C4'-P-C4' energy: -172.706 flat angles P-C4'-P energy: -97.300 tors. eta vs tors. theta energy: -205.461 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2160.747922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.747922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.432219 (E_RNA) where: Base-Base interactions energy: -1462.435 where: short stacking energy: -576.749 Base-Backbone interact. energy: -5.866 local terms energy: -708.130848 where: bonds (distance) C4'-P energy: -167.303 bonds (distance) P-C4' energy: -135.068 flat angles C4'-P-C4' energy: -147.402 flat angles P-C4'-P energy: -104.073 tors. eta vs tors. theta energy: -154.285 Dist. restrs. and SS energy: 15.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -2036.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.918428 (E_RNA) where: Base-Base interactions energy: -1399.059 where: short stacking energy: -567.118 Base-Backbone interact. energy: -0.732 local terms energy: -658.127545 where: bonds (distance) C4'-P energy: -149.872 bonds (distance) P-C4' energy: -134.610 flat angles C4'-P-C4' energy: -147.120 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -150.389 Dist. restrs. and SS energy: 21.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -3288.905155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.905155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3292.183911 (E_RNA) where: Base-Base interactions energy: -2292.580 where: short stacking energy: -946.697 Base-Backbone interact. energy: -1.930 local terms energy: -997.674294 where: bonds (distance) C4'-P energy: -178.438 bonds (distance) P-C4' energy: -182.327 flat angles C4'-P-C4' energy: -202.265 flat angles P-C4'-P energy: -139.565 tors. eta vs tors. theta energy: -295.079 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -3152.041898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.041898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.934063 (E_RNA) where: Base-Base interactions energy: -2151.841 where: short stacking energy: -888.000 Base-Backbone interact. energy: -5.243 local terms energy: -998.850584 where: bonds (distance) C4'-P energy: -161.734 bonds (distance) P-C4' energy: -193.013 flat angles C4'-P-C4' energy: -213.767 flat angles P-C4'-P energy: -144.192 tors. eta vs tors. theta energy: -286.145 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -3058.483685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.483685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.991883 (E_RNA) where: Base-Base interactions energy: -2144.220 where: short stacking energy: -871.942 Base-Backbone interact. energy: 1.599 local terms energy: -919.371014 where: bonds (distance) C4'-P energy: -167.462 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -184.290 flat angles P-C4'-P energy: -115.625 tors. eta vs tors. theta energy: -284.174 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2894.818664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.818664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.309094 (E_RNA) where: Base-Base interactions energy: -1990.674 where: short stacking energy: -825.260 Base-Backbone interact. energy: 1.639 local terms energy: -911.274664 where: bonds (distance) C4'-P energy: -165.928 bonds (distance) P-C4' energy: -160.241 flat angles C4'-P-C4' energy: -205.201 flat angles P-C4'-P energy: -113.742 tors. eta vs tors. theta energy: -266.162 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2790.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.513393 (E_RNA) where: Base-Base interactions energy: -1902.718 where: short stacking energy: -771.890 Base-Backbone interact. energy: 2.024 local terms energy: -892.819546 where: bonds (distance) C4'-P energy: -164.115 bonds (distance) P-C4' energy: -176.105 flat angles C4'-P-C4' energy: -184.167 flat angles P-C4'-P energy: -119.910 tors. eta vs tors. theta energy: -248.523 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2573.043935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.004658 (E_RNA) where: Base-Base interactions energy: -1727.737 where: short stacking energy: -713.042 Base-Backbone interact. energy: -0.969 local terms energy: -849.298200 where: bonds (distance) C4'-P energy: -153.072 bonds (distance) P-C4' energy: -163.645 flat angles C4'-P-C4' energy: -166.228 flat angles P-C4'-P energy: -121.473 tors. eta vs tors. theta energy: -244.881 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2459.268264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.928468 (E_RNA) where: Base-Base interactions energy: -1721.151 where: short stacking energy: -695.517 Base-Backbone interact. energy: 2.276 local terms energy: -745.054228 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -148.970 flat angles C4'-P-C4' energy: -161.578 flat angles P-C4'-P energy: -92.076 tors. eta vs tors. theta energy: -208.676 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2334.220711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.220711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.384102 (E_RNA) where: Base-Base interactions energy: -1606.834 where: short stacking energy: -679.880 Base-Backbone interact. energy: 0.692 local terms energy: -737.241530 where: bonds (distance) C4'-P energy: -138.798 bonds (distance) P-C4' energy: -137.636 flat angles C4'-P-C4' energy: -163.215 flat angles P-C4'-P energy: -105.961 tors. eta vs tors. theta energy: -191.631 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2140.702432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.702432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.670772 (E_RNA) where: Base-Base interactions energy: -1458.380 where: short stacking energy: -581.590 Base-Backbone interact. energy: -1.113 local terms energy: -693.177706 where: bonds (distance) C4'-P energy: -164.424 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -155.931 flat angles P-C4'-P energy: -69.958 tors. eta vs tors. theta energy: -175.970 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -2072.183303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.183303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.323942 (E_RNA) where: Base-Base interactions energy: -1406.606 where: short stacking energy: -569.624 Base-Backbone interact. energy: 2.868 local terms energy: -693.585526 where: bonds (distance) C4'-P energy: -128.635 bonds (distance) P-C4' energy: -150.999 flat angles C4'-P-C4' energy: -149.088 flat angles P-C4'-P energy: -96.809 tors. eta vs tors. theta energy: -168.054 Dist. restrs. and SS energy: 25.141 (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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3296.471861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.471861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3299.237818 (E_RNA) where: Base-Base interactions energy: -2307.505 where: short stacking energy: -929.349 Base-Backbone interact. energy: 4.832 local terms energy: -996.564746 where: bonds (distance) C4'-P energy: -182.541 bonds (distance) P-C4' energy: -181.235 flat angles C4'-P-C4' energy: -209.895 flat angles P-C4'-P energy: -128.322 tors. eta vs tors. theta energy: -294.572 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -3179.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.471381 (E_RNA) where: Base-Base interactions energy: -2193.019 where: short stacking energy: -916.518 Base-Backbone interact. energy: -5.343 local terms energy: -984.108939 where: bonds (distance) C4'-P energy: -180.466 bonds (distance) P-C4' energy: -174.641 flat angles C4'-P-C4' energy: -212.427 flat angles P-C4'-P energy: -131.133 tors. eta vs tors. theta energy: -285.442 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -3036.967218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.967218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.394915 (E_RNA) where: Base-Base interactions energy: -2101.775 where: short stacking energy: -843.677 Base-Backbone interact. energy: -0.305 local terms energy: -938.314688 where: bonds (distance) C4'-P energy: -173.599 bonds (distance) P-C4' energy: -161.739 flat angles C4'-P-C4' energy: -202.051 flat angles P-C4'-P energy: -130.298 tors. eta vs tors. theta energy: -270.626 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2875.179920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.179920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.048292 (E_RNA) where: Base-Base interactions energy: -1976.155 where: short stacking energy: -853.940 Base-Backbone interact. energy: 0.341 local terms energy: -902.234344 where: bonds (distance) C4'-P energy: -158.976 bonds (distance) P-C4' energy: -161.319 flat angles C4'-P-C4' energy: -193.618 flat angles P-C4'-P energy: -114.734 tors. eta vs tors. theta energy: -273.588 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2796.478905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.478905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.935155 (E_RNA) where: Base-Base interactions energy: -1908.886 where: short stacking energy: -770.150 Base-Backbone interact. energy: -0.305 local terms energy: -890.744164 where: bonds (distance) C4'-P energy: -180.344 bonds (distance) P-C4' energy: -165.129 flat angles C4'-P-C4' energy: -184.055 flat angles P-C4'-P energy: -110.091 tors. eta vs tors. theta energy: -251.126 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2564.652566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.652566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.411377 (E_RNA) where: Base-Base interactions energy: -1726.178 where: short stacking energy: -734.293 Base-Backbone interact. energy: 3.797 local terms energy: -846.030141 where: bonds (distance) C4'-P energy: -152.681 bonds (distance) P-C4' energy: -154.793 flat angles C4'-P-C4' energy: -178.805 flat angles P-C4'-P energy: -125.271 tors. eta vs tors. theta energy: -234.480 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2518.371069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.371069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.121601 (E_RNA) where: Base-Base interactions energy: -1736.534 where: short stacking energy: -748.898 Base-Backbone interact. energy: -1.335 local terms energy: -788.252769 where: bonds (distance) C4'-P energy: -148.735 bonds (distance) P-C4' energy: -154.809 flat angles C4'-P-C4' energy: -173.748 flat angles P-C4'-P energy: -97.202 tors. eta vs tors. theta energy: -213.758 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2238.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.295989 (E_RNA) where: Base-Base interactions energy: -1507.264 where: short stacking energy: -619.120 Base-Backbone interact. energy: -1.170 local terms energy: -738.862033 where: bonds (distance) C4'-P energy: -159.886 bonds (distance) P-C4' energy: -145.411 flat angles C4'-P-C4' energy: -170.371 flat angles P-C4'-P energy: -72.686 tors. eta vs tors. theta energy: -190.508 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2246.097243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.097243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.903385 (E_RNA) where: Base-Base interactions energy: -1553.111 where: short stacking energy: -616.838 Base-Backbone interact. energy: 1.348 local terms energy: -709.140368 where: bonds (distance) C4'-P energy: -167.435 bonds (distance) P-C4' energy: -114.322 flat angles C4'-P-C4' energy: -152.105 flat angles P-C4'-P energy: -103.014 tors. eta vs tors. theta energy: -172.264 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -2011.710158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.710158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.739663 (E_RNA) where: Base-Base interactions energy: -1369.540 where: short stacking energy: -539.515 Base-Backbone interact. energy: 1.290 local terms energy: -668.490417 where: bonds (distance) C4'-P energy: -127.222 bonds (distance) P-C4' energy: -153.436 flat angles C4'-P-C4' energy: -168.653 flat angles P-C4'-P energy: -89.033 tors. eta vs tors. theta energy: -130.147 Dist. restrs. and SS energy: 25.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3274.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.475480 (E_RNA) where: Base-Base interactions energy: -2284.517 where: short stacking energy: -911.415 Base-Backbone interact. energy: -2.609 local terms energy: -991.348750 where: bonds (distance) C4'-P energy: -184.426 bonds (distance) P-C4' energy: -164.839 flat angles C4'-P-C4' energy: -219.890 flat angles P-C4'-P energy: -132.057 tors. eta vs tors. theta energy: -290.137 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -3158.880608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.880608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.441459 (E_RNA) where: Base-Base interactions energy: -2160.114 where: short stacking energy: -886.610 Base-Backbone interact. energy: -0.772 local terms energy: -1001.555094 where: bonds (distance) C4'-P energy: -177.247 bonds (distance) P-C4' energy: -174.581 flat angles C4'-P-C4' energy: -213.602 flat angles P-C4'-P energy: -145.368 tors. eta vs tors. theta energy: -290.757 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -3081.210783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.210783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.270791 (E_RNA) where: Base-Base interactions energy: -2130.998 where: short stacking energy: -841.440 Base-Backbone interact. energy: -1.416 local terms energy: -955.857162 where: bonds (distance) C4'-P energy: -173.408 bonds (distance) P-C4' energy: -180.602 flat angles C4'-P-C4' energy: -217.201 flat angles P-C4'-P energy: -109.774 tors. eta vs tors. theta energy: -274.871 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2887.442887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.442887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.913871 (E_RNA) where: Base-Base interactions energy: -1985.449 where: short stacking energy: -832.906 Base-Backbone interact. energy: -0.978 local terms energy: -904.487609 where: bonds (distance) C4'-P energy: -160.204 bonds (distance) P-C4' energy: -169.654 flat angles C4'-P-C4' energy: -186.402 flat angles P-C4'-P energy: -123.329 tors. eta vs tors. theta energy: -264.899 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2763.733164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.733164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.003346 (E_RNA) where: Base-Base interactions energy: -1908.987 where: short stacking energy: -793.064 Base-Backbone interact. energy: 2.182 local terms energy: -861.197737 where: bonds (distance) C4'-P energy: -150.680 bonds (distance) P-C4' energy: -163.840 flat angles C4'-P-C4' energy: -177.574 flat angles P-C4'-P energy: -119.197 tors. eta vs tors. theta energy: -249.907 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: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2553.250670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.195365 (E_RNA) where: Base-Base interactions energy: -1710.321 where: short stacking energy: -688.138 Base-Backbone interact. energy: -1.832 local terms energy: -846.041923 where: bonds (distance) C4'-P energy: -167.051 bonds (distance) P-C4' energy: -176.253 flat angles C4'-P-C4' energy: -165.326 flat angles P-C4'-P energy: -129.578 tors. eta vs tors. theta energy: -207.834 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2514.821401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.821401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.022199 (E_RNA) where: Base-Base interactions energy: -1722.143 where: short stacking energy: -723.250 Base-Backbone interact. energy: 1.192 local terms energy: -798.070740 where: bonds (distance) C4'-P energy: -150.902 bonds (distance) P-C4' energy: -156.358 flat angles C4'-P-C4' energy: -166.448 flat angles P-C4'-P energy: -105.954 tors. eta vs tors. theta energy: -218.408 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2257.991029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.991029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.845360 (E_RNA) where: Base-Base interactions energy: -1538.429 where: short stacking energy: -611.411 Base-Backbone interact. energy: -3.269 local terms energy: -733.146988 where: bonds (distance) C4'-P energy: -132.117 bonds (distance) P-C4' energy: -147.493 flat angles C4'-P-C4' energy: -171.302 flat angles P-C4'-P energy: -98.874 tors. eta vs tors. theta energy: -183.361 Dist. restrs. and SS energy: 16.854 (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: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2203.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.537660 (E_RNA) where: Base-Base interactions energy: -1491.716 where: short stacking energy: -604.086 Base-Backbone interact. energy: 8.679 local terms energy: -742.500251 where: bonds (distance) C4'-P energy: -151.969 bonds (distance) P-C4' energy: -126.284 flat angles C4'-P-C4' energy: -163.724 flat angles P-C4'-P energy: -117.213 tors. eta vs tors. theta energy: -183.310 Dist. restrs. and SS energy: 22.134 (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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1979.569016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.569016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.692414 (E_RNA) where: Base-Base interactions energy: -1329.875 where: short stacking energy: -508.467 Base-Backbone interact. energy: -4.309 local terms energy: -671.508261 where: bonds (distance) C4'-P energy: -141.858 bonds (distance) P-C4' energy: -153.147 flat angles C4'-P-C4' energy: -152.463 flat angles P-C4'-P energy: -84.730 tors. eta vs tors. theta energy: -139.311 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3265.896349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3265.896349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3269.643463 (E_RNA) where: Base-Base interactions energy: -2269.995 where: short stacking energy: -930.662 Base-Backbone interact. energy: 1.831 local terms energy: -1001.479421 where: bonds (distance) C4'-P energy: -189.861 bonds (distance) P-C4' energy: -171.958 flat angles C4'-P-C4' energy: -200.579 flat angles P-C4'-P energy: -145.190 tors. eta vs tors. theta energy: -293.891 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -3155.266876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.266876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.873118 (E_RNA) where: Base-Base interactions energy: -2148.347 where: short stacking energy: -899.315 Base-Backbone interact. energy: -3.866 local terms energy: -1008.659189 where: bonds (distance) C4'-P energy: -175.755 bonds (distance) P-C4' energy: -172.558 flat angles C4'-P-C4' energy: -218.067 flat angles P-C4'-P energy: -149.633 tors. eta vs tors. theta energy: -292.646 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -3006.455503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.455503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.067718 (E_RNA) where: Base-Base interactions energy: -2079.012 where: short stacking energy: -838.233 Base-Backbone interact. energy: 0.339 local terms energy: -931.395235 where: bonds (distance) C4'-P energy: -158.878 bonds (distance) P-C4' energy: -159.249 flat angles C4'-P-C4' energy: -199.646 flat angles P-C4'-P energy: -142.437 tors. eta vs tors. theta energy: -271.185 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2886.223315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.223315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.015698 (E_RNA) where: Base-Base interactions energy: -1920.043 where: short stacking energy: -809.336 Base-Backbone interact. energy: -1.517 local terms energy: -969.455967 where: bonds (distance) C4'-P energy: -172.586 bonds (distance) P-C4' energy: -202.258 flat angles C4'-P-C4' energy: -198.536 flat angles P-C4'-P energy: -123.306 tors. eta vs tors. theta energy: -272.769 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2789.994406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.994406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.596854 (E_RNA) where: Base-Base interactions energy: -1936.606 where: short stacking energy: -746.600 Base-Backbone interact. energy: 1.413 local terms energy: -860.403993 where: bonds (distance) C4'-P energy: -159.630 bonds (distance) P-C4' energy: -163.294 flat angles C4'-P-C4' energy: -167.006 flat angles P-C4'-P energy: -117.249 tors. eta vs tors. theta energy: -253.225 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2633.418988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.418988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.609897 (E_RNA) where: Base-Base interactions energy: -1803.092 where: short stacking energy: -735.847 Base-Backbone interact. energy: -4.677 local terms energy: -829.841305 where: bonds (distance) C4'-P energy: -163.033 bonds (distance) P-C4' energy: -156.307 flat angles C4'-P-C4' energy: -165.973 flat angles P-C4'-P energy: -132.659 tors. eta vs tors. theta energy: -211.869 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2531.883070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.883070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.338939 (E_RNA) where: Base-Base interactions energy: -1715.119 where: short stacking energy: -718.857 Base-Backbone interact. energy: -3.475 local terms energy: -817.744735 where: bonds (distance) C4'-P energy: -140.035 bonds (distance) P-C4' energy: -161.350 flat angles C4'-P-C4' energy: -182.892 flat angles P-C4'-P energy: -105.852 tors. eta vs tors. theta energy: -227.616 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2246.610567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.610567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.752305 (E_RNA) where: Base-Base interactions energy: -1510.315 where: short stacking energy: -595.548 Base-Backbone interact. energy: -2.661 local terms energy: -747.777062 where: bonds (distance) C4'-P energy: -141.561 bonds (distance) P-C4' energy: -155.031 flat angles C4'-P-C4' energy: -162.533 flat angles P-C4'-P energy: -109.881 tors. eta vs tors. theta energy: -178.771 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2155.088206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.088206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.613150 (E_RNA) where: Base-Base interactions energy: -1461.588 where: short stacking energy: -604.789 Base-Backbone interact. energy: -0.489 local terms energy: -709.535726 where: bonds (distance) C4'-P energy: -139.047 bonds (distance) P-C4' energy: -139.301 flat angles C4'-P-C4' energy: -153.841 flat angles P-C4'-P energy: -96.379 tors. eta vs tors. theta energy: -180.968 Dist. restrs. and SS energy: 16.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1980.082254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.082254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.602069 (E_RNA) where: Base-Base interactions energy: -1346.907 where: short stacking energy: -518.868 Base-Backbone interact. energy: 5.020 local terms energy: -652.714412 where: bonds (distance) C4'-P energy: -127.806 bonds (distance) P-C4' energy: -136.046 flat angles C4'-P-C4' energy: -162.659 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -117.994 Dist. restrs. and SS energy: 14.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3258.559072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.559072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3262.189682 (E_RNA) where: Base-Base interactions energy: -2251.154 where: short stacking energy: -911.849 Base-Backbone interact. energy: -5.738 local terms energy: -1005.297236 where: bonds (distance) C4'-P energy: -185.903 bonds (distance) P-C4' energy: -184.478 flat angles C4'-P-C4' energy: -201.423 flat angles P-C4'-P energy: -136.816 tors. eta vs tors. theta energy: -296.678 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -3169.133906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.133906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.601976 (E_RNA) where: Base-Base interactions energy: -2179.164 where: short stacking energy: -874.029 Base-Backbone interact. energy: -5.077 local terms energy: -990.360960 where: bonds (distance) C4'-P energy: -154.175 bonds (distance) P-C4' energy: -188.305 flat angles C4'-P-C4' energy: -208.954 flat angles P-C4'-P energy: -146.745 tors. eta vs tors. theta energy: -292.182 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -3038.180320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.169259 (E_RNA) where: Base-Base interactions energy: -2080.608 where: short stacking energy: -877.569 Base-Backbone interact. energy: -1.078 local terms energy: -960.483088 where: bonds (distance) C4'-P energy: -173.493 bonds (distance) P-C4' energy: -158.193 flat angles C4'-P-C4' energy: -192.385 flat angles P-C4'-P energy: -143.128 tors. eta vs tors. theta energy: -293.284 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2922.728111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.728111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.903952 (E_RNA) where: Base-Base interactions energy: -1969.824 where: short stacking energy: -833.595 Base-Backbone interact. energy: -5.353 local terms energy: -951.726488 where: bonds (distance) C4'-P energy: -152.881 bonds (distance) P-C4' energy: -179.485 flat angles C4'-P-C4' energy: -199.307 flat angles P-C4'-P energy: -152.210 tors. eta vs tors. theta energy: -267.844 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2816.792665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.792665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.432924 (E_RNA) where: Base-Base interactions energy: -1940.569 where: short stacking energy: -798.796 Base-Backbone interact. energy: -2.254 local terms energy: -878.609649 where: bonds (distance) C4'-P energy: -137.968 bonds (distance) P-C4' energy: -175.674 flat angles C4'-P-C4' energy: -186.555 flat angles P-C4'-P energy: -124.043 tors. eta vs tors. theta energy: -254.370 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2644.744300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.744300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.683607 (E_RNA) where: Base-Base interactions energy: -1818.301 where: short stacking energy: -722.682 Base-Backbone interact. energy: -1.984 local terms energy: -829.398566 where: bonds (distance) C4'-P energy: -155.604 bonds (distance) P-C4' energy: -158.801 flat angles C4'-P-C4' energy: -192.828 flat angles P-C4'-P energy: -105.625 tors. eta vs tors. theta energy: -216.540 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2480.438817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.438817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.654974 (E_RNA) where: Base-Base interactions energy: -1697.599 where: short stacking energy: -708.690 Base-Backbone interact. energy: 2.439 local terms energy: -788.495473 where: bonds (distance) C4'-P energy: -159.154 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -153.822 flat angles P-C4'-P energy: -115.011 tors. eta vs tors. theta energy: -212.097 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2205.170936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.170936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.071819 (E_RNA) where: Base-Base interactions energy: -1513.318 where: short stacking energy: -605.703 Base-Backbone interact. energy: -7.092 local terms energy: -692.661990 where: bonds (distance) C4'-P energy: -140.026 bonds (distance) P-C4' energy: -130.491 flat angles C4'-P-C4' energy: -151.320 flat angles P-C4'-P energy: -95.494 tors. eta vs tors. theta energy: -175.331 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2109.268686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.268686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.771230 (E_RNA) where: Base-Base interactions energy: -1471.516 where: short stacking energy: -607.517 Base-Backbone interact. energy: 0.112 local terms energy: -655.367348 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -154.847 flat angles C4'-P-C4' energy: -163.275 flat angles P-C4'-P energy: -68.323 tors. eta vs tors. theta energy: -163.851 Dist. restrs. and SS energy: 17.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1944.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.753610 (E_RNA) where: Base-Base interactions energy: -1332.561 where: short stacking energy: -519.395 Base-Backbone interact. energy: -0.954 local terms energy: -638.239167 where: bonds (distance) C4'-P energy: -144.913 bonds (distance) P-C4' energy: -138.605 flat angles C4'-P-C4' energy: -127.514 flat angles P-C4'-P energy: -101.608 tors. eta vs tors. theta energy: -125.599 Dist. restrs. and SS energy: 27.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3263.475266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3263.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3267.288503 (E_RNA) where: Base-Base interactions energy: -2266.440 where: short stacking energy: -923.101 Base-Backbone interact. energy: -1.639 local terms energy: -999.209935 where: bonds (distance) C4'-P energy: -168.046 bonds (distance) P-C4' energy: -197.484 flat angles C4'-P-C4' energy: -206.501 flat angles P-C4'-P energy: -130.402 tors. eta vs tors. theta energy: -296.777 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: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -3155.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.157527 (E_RNA) where: Base-Base interactions energy: -2184.192 where: short stacking energy: -880.136 Base-Backbone interact. energy: 2.781 local terms energy: -977.746747 where: bonds (distance) C4'-P energy: -157.765 bonds (distance) P-C4' energy: -194.370 flat angles C4'-P-C4' energy: -202.772 flat angles P-C4'-P energy: -147.585 tors. eta vs tors. theta energy: -275.255 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -3029.146136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.095840 (E_RNA) where: Base-Base interactions energy: -2108.869 where: short stacking energy: -860.280 Base-Backbone interact. energy: -4.736 local terms energy: -918.489995 where: bonds (distance) C4'-P energy: -149.531 bonds (distance) P-C4' energy: -175.499 flat angles C4'-P-C4' energy: -191.069 flat angles P-C4'-P energy: -120.845 tors. eta vs tors. theta energy: -281.546 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: 479 Temperature: 1.050000 Total energy: -2898.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.766225 (E_RNA) where: Base-Base interactions energy: -1966.909 where: short stacking energy: -831.111 Base-Backbone interact. energy: 0.380 local terms energy: -937.236619 where: bonds (distance) C4'-P energy: -179.133 bonds (distance) P-C4' energy: -169.003 flat angles C4'-P-C4' energy: -189.213 flat angles P-C4'-P energy: -131.220 tors. eta vs tors. theta energy: -268.667 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2844.054520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.054520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.868534 (E_RNA) where: Base-Base interactions energy: -1941.255 where: short stacking energy: -789.874 Base-Backbone interact. energy: 0.134 local terms energy: -906.747213 where: bonds (distance) C4'-P energy: -168.768 bonds (distance) P-C4' energy: -157.444 flat angles C4'-P-C4' energy: -190.311 flat angles P-C4'-P energy: -139.683 tors. eta vs tors. theta energy: -250.542 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2644.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.825785 (E_RNA) where: Base-Base interactions energy: -1796.968 where: short stacking energy: -727.067 Base-Backbone interact. energy: -3.452 local terms energy: -849.405943 where: bonds (distance) C4'-P energy: -162.523 bonds (distance) P-C4' energy: -173.222 flat angles C4'-P-C4' energy: -180.422 flat angles P-C4'-P energy: -114.418 tors. eta vs tors. theta energy: -218.821 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2446.003093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.003093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.722280 (E_RNA) where: Base-Base interactions energy: -1679.432 where: short stacking energy: -713.750 Base-Backbone interact. energy: 1.016 local terms energy: -779.306327 where: bonds (distance) C4'-P energy: -148.565 bonds (distance) P-C4' energy: -151.179 flat angles C4'-P-C4' energy: -160.059 flat angles P-C4'-P energy: -115.781 tors. eta vs tors. theta energy: -203.721 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2226.958909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.958909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.890618 (E_RNA) where: Base-Base interactions energy: -1521.710 where: short stacking energy: -635.990 Base-Backbone interact. energy: 3.923 local terms energy: -728.103018 where: bonds (distance) C4'-P energy: -145.035 bonds (distance) P-C4' energy: -148.168 flat angles C4'-P-C4' energy: -158.833 flat angles P-C4'-P energy: -92.177 tors. eta vs tors. theta energy: -183.890 Dist. restrs. and SS energy: 18.932 (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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2046.188935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.188935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.627274 (E_RNA) where: Base-Base interactions energy: -1411.259 where: short stacking energy: -585.479 Base-Backbone interact. energy: -2.216 local terms energy: -661.152589 where: bonds (distance) C4'-P energy: -129.986 bonds (distance) P-C4' energy: -136.885 flat angles C4'-P-C4' energy: -151.937 flat angles P-C4'-P energy: -88.277 tors. eta vs tors. theta energy: -154.067 Dist. restrs. and SS energy: 28.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1995.663455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.663455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.911843 (E_RNA) where: Base-Base interactions energy: -1324.935 where: short stacking energy: -538.376 Base-Backbone interact. energy: 8.632 local terms energy: -715.608141 where: bonds (distance) C4'-P energy: -144.226 bonds (distance) P-C4' energy: -168.888 flat angles C4'-P-C4' energy: -170.623 flat angles P-C4'-P energy: -87.709 tors. eta vs tors. theta energy: -144.162 Dist. restrs. and SS energy: 36.248 (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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3261.967388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3261.967388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3265.188064 (E_RNA) where: Base-Base interactions energy: -2257.686 where: short stacking energy: -906.216 Base-Backbone interact. energy: -4.238 local terms energy: -1003.264139 where: bonds (distance) C4'-P energy: -178.570 bonds (distance) P-C4' energy: -172.961 flat angles C4'-P-C4' energy: -206.163 flat angles P-C4'-P energy: -144.036 tors. eta vs tors. theta energy: -301.534 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -3168.040996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.040996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.924973 (E_RNA) where: Base-Base interactions energy: -2172.824 where: short stacking energy: -897.983 Base-Backbone interact. energy: -4.677 local terms energy: -993.423917 where: bonds (distance) C4'-P energy: -193.780 bonds (distance) P-C4' energy: -172.629 flat angles C4'-P-C4' energy: -202.329 flat angles P-C4'-P energy: -135.172 tors. eta vs tors. theta energy: -289.513 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -3073.278960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.278960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.919234 (E_RNA) where: Base-Base interactions energy: -2126.091 where: short stacking energy: -866.460 Base-Backbone interact. energy: 0.605 local terms energy: -951.432689 where: bonds (distance) C4'-P energy: -164.854 bonds (distance) P-C4' energy: -173.177 flat angles C4'-P-C4' energy: -184.313 flat angles P-C4'-P energy: -143.516 tors. eta vs tors. theta energy: -285.571 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2860.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.655598 (E_RNA) where: Base-Base interactions energy: -1943.725 where: short stacking energy: -823.958 Base-Backbone interact. energy: -0.339 local terms energy: -919.592082 where: bonds (distance) C4'-P energy: -176.780 bonds (distance) P-C4' energy: -161.575 flat angles C4'-P-C4' energy: -189.666 flat angles P-C4'-P energy: -127.147 tors. eta vs tors. theta energy: -264.423 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2816.835358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.835358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.375251 (E_RNA) where: Base-Base interactions energy: -1937.626 where: short stacking energy: -782.945 Base-Backbone interact. energy: -0.545 local terms energy: -883.204287 where: bonds (distance) C4'-P energy: -160.691 bonds (distance) P-C4' energy: -159.880 flat angles C4'-P-C4' energy: -191.997 flat angles P-C4'-P energy: -130.784 tors. eta vs tors. theta energy: -239.851 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2658.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.220735 (E_RNA) where: Base-Base interactions energy: -1772.422 where: short stacking energy: -729.576 Base-Backbone interact. energy: -2.166 local terms energy: -891.632856 where: bonds (distance) C4'-P energy: -165.608 bonds (distance) P-C4' energy: -173.499 flat angles C4'-P-C4' energy: -195.393 flat angles P-C4'-P energy: -129.558 tors. eta vs tors. theta energy: -227.575 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2460.078154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.078154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.832489 (E_RNA) where: Base-Base interactions energy: -1666.058 where: short stacking energy: -681.351 Base-Backbone interact. energy: -3.092 local terms energy: -799.683345 where: bonds (distance) C4'-P energy: -154.857 bonds (distance) P-C4' energy: -148.664 flat angles C4'-P-C4' energy: -173.254 flat angles P-C4'-P energy: -104.048 tors. eta vs tors. theta energy: -218.860 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2283.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.893231 (E_RNA) where: Base-Base interactions energy: -1564.525 where: short stacking energy: -633.749 Base-Backbone interact. energy: -1.738 local terms energy: -732.630614 where: bonds (distance) C4'-P energy: -156.780 bonds (distance) P-C4' energy: -135.061 flat angles C4'-P-C4' energy: -173.580 flat angles P-C4'-P energy: -90.458 tors. eta vs tors. theta energy: -176.753 Dist. restrs. and SS energy: 15.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2159.518442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.518442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.905704 (E_RNA) where: Base-Base interactions energy: -1460.307 where: short stacking energy: -581.835 Base-Backbone interact. energy: -0.517 local terms energy: -712.082059 where: bonds (distance) C4'-P energy: -140.370 bonds (distance) P-C4' energy: -155.238 flat angles C4'-P-C4' energy: -158.984 flat angles P-C4'-P energy: -97.462 tors. eta vs tors. theta energy: -160.028 Dist. restrs. and SS energy: 13.387 (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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1940.888779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.888779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.845662 (E_RNA) where: Base-Base interactions energy: -1307.629 where: short stacking energy: -535.853 Base-Backbone interact. energy: 0.286 local terms energy: -657.502112 where: bonds (distance) C4'-P energy: -141.218 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -166.902 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -145.124 Dist. restrs. and SS energy: 23.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3282.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3285.240035 (E_RNA) where: Base-Base interactions energy: -2276.176 where: short stacking energy: -913.295 Base-Backbone interact. energy: 1.932 local terms energy: -1010.995283 where: bonds (distance) C4'-P energy: -176.013 bonds (distance) P-C4' energy: -184.272 flat angles C4'-P-C4' energy: -204.938 flat angles P-C4'-P energy: -147.632 tors. eta vs tors. theta energy: -298.142 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -3181.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.616997 (E_RNA) where: Base-Base interactions energy: -2203.606 where: short stacking energy: -890.770 Base-Backbone interact. energy: -4.280 local terms energy: -978.731454 where: bonds (distance) C4'-P energy: -168.643 bonds (distance) P-C4' energy: -174.550 flat angles C4'-P-C4' energy: -203.528 flat angles P-C4'-P energy: -146.735 tors. eta vs tors. theta energy: -285.275 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -3050.368874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.368874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.332440 (E_RNA) where: Base-Base interactions energy: -2100.276 where: short stacking energy: -852.890 Base-Backbone interact. energy: -5.481 local terms energy: -948.575873 where: bonds (distance) C4'-P energy: -177.797 bonds (distance) P-C4' energy: -172.807 flat angles C4'-P-C4' energy: -186.158 flat angles P-C4'-P energy: -131.831 tors. eta vs tors. theta energy: -279.984 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2886.168036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.168036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.041817 (E_RNA) where: Base-Base interactions energy: -1963.230 where: short stacking energy: -832.270 Base-Backbone interact. energy: -1.302 local terms energy: -924.510109 where: bonds (distance) C4'-P energy: -151.625 bonds (distance) P-C4' energy: -176.380 flat angles C4'-P-C4' energy: -189.673 flat angles P-C4'-P energy: -140.718 tors. eta vs tors. theta energy: -266.115 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2840.097109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.097109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.060129 (E_RNA) where: Base-Base interactions energy: -1942.356 where: short stacking energy: -806.531 Base-Backbone interact. energy: -2.664 local terms energy: -900.039594 where: bonds (distance) C4'-P energy: -166.827 bonds (distance) P-C4' energy: -162.248 flat angles C4'-P-C4' energy: -189.150 flat angles P-C4'-P energy: -125.856 tors. eta vs tors. theta energy: -255.959 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: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2638.486623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.486623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.647983 (E_RNA) where: Base-Base interactions energy: -1818.904 where: short stacking energy: -751.326 Base-Backbone interact. energy: 0.024 local terms energy: -823.767476 where: bonds (distance) C4'-P energy: -154.316 bonds (distance) P-C4' energy: -158.638 flat angles C4'-P-C4' energy: -169.119 flat angles P-C4'-P energy: -120.374 tors. eta vs tors. theta energy: -221.321 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2478.416619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.416619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.467560 (E_RNA) where: Base-Base interactions energy: -1692.830 where: short stacking energy: -717.166 Base-Backbone interact. energy: 3.599 local terms energy: -795.237298 where: bonds (distance) C4'-P energy: -146.187 bonds (distance) P-C4' energy: -153.753 flat angles C4'-P-C4' energy: -187.049 flat angles P-C4'-P energy: -103.490 tors. eta vs tors. theta energy: -204.758 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2282.080400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.080400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.435140 (E_RNA) where: Base-Base interactions energy: -1558.141 where: short stacking energy: -612.674 Base-Backbone interact. energy: -0.773 local terms energy: -748.521631 where: bonds (distance) C4'-P energy: -162.133 bonds (distance) P-C4' energy: -138.525 flat angles C4'-P-C4' energy: -167.807 flat angles P-C4'-P energy: -99.022 tors. eta vs tors. theta energy: -181.034 Dist. restrs. and SS energy: 25.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2148.816819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.816819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.543345 (E_RNA) where: Base-Base interactions energy: -1484.176 where: short stacking energy: -607.553 Base-Backbone interact. energy: -3.493 local terms energy: -674.875251 where: bonds (distance) C4'-P energy: -124.908 bonds (distance) P-C4' energy: -141.810 flat angles C4'-P-C4' energy: -145.938 flat angles P-C4'-P energy: -106.095 tors. eta vs tors. theta energy: -156.124 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1924.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.060980 (E_RNA) where: Base-Base interactions energy: -1298.712 where: short stacking energy: -525.528 Base-Backbone interact. energy: -2.387 local terms energy: -645.962128 where: bonds (distance) C4'-P energy: -139.231 bonds (distance) P-C4' energy: -140.324 flat angles C4'-P-C4' energy: -140.629 flat angles P-C4'-P energy: -104.578 tors. eta vs tors. theta energy: -121.201 Dist. restrs. and SS energy: 22.531 (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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -3264.621684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3264.621684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3266.553708 (E_RNA) where: Base-Base interactions energy: -2252.244 where: short stacking energy: -909.310 Base-Backbone interact. energy: -4.959 local terms energy: -1009.350970 where: bonds (distance) C4'-P energy: -186.084 bonds (distance) P-C4' energy: -182.588 flat angles C4'-P-C4' energy: -210.276 flat angles P-C4'-P energy: -144.554 tors. eta vs tors. theta energy: -285.848 Dist. restrs. and SS energy: 1.932 (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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -3200.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3202.470013 (E_RNA) where: Base-Base interactions energy: -2232.049 where: short stacking energy: -926.197 Base-Backbone interact. energy: -6.134 local terms energy: -964.287199 where: bonds (distance) C4'-P energy: -163.279 bonds (distance) P-C4' energy: -177.374 flat angles C4'-P-C4' energy: -200.840 flat angles P-C4'-P energy: -136.260 tors. eta vs tors. theta energy: -286.535 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -3032.951372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.951372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.249055 (E_RNA) where: Base-Base interactions energy: -2111.616 where: short stacking energy: -858.271 Base-Backbone interact. energy: -0.849 local terms energy: -923.784028 where: bonds (distance) C4'-P energy: -173.482 bonds (distance) P-C4' energy: -170.385 flat angles C4'-P-C4' energy: -185.725 flat angles P-C4'-P energy: -130.440 tors. eta vs tors. theta energy: -263.751 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2891.261831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.261831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.959955 (E_RNA) where: Base-Base interactions energy: -1978.815 where: short stacking energy: -821.693 Base-Backbone interact. energy: -1.860 local terms energy: -913.285548 where: bonds (distance) C4'-P energy: -164.071 bonds (distance) P-C4' energy: -179.181 flat angles C4'-P-C4' energy: -182.249 flat angles P-C4'-P energy: -128.351 tors. eta vs tors. theta energy: -259.433 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2790.177796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.177796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.952879 (E_RNA) where: Base-Base interactions energy: -1901.743 where: short stacking energy: -776.601 Base-Backbone interact. energy: 0.287 local terms energy: -895.497101 where: bonds (distance) C4'-P energy: -152.316 bonds (distance) P-C4' energy: -162.944 flat angles C4'-P-C4' energy: -194.776 flat angles P-C4'-P energy: -130.386 tors. eta vs tors. theta energy: -255.074 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2675.925920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.925920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.440062 (E_RNA) where: Base-Base interactions energy: -1821.116 where: short stacking energy: -749.760 Base-Backbone interact. energy: -3.301 local terms energy: -857.022930 where: bonds (distance) C4'-P energy: -161.620 bonds (distance) P-C4' energy: -174.189 flat angles C4'-P-C4' energy: -172.555 flat angles P-C4'-P energy: -115.141 tors. eta vs tors. theta energy: -233.518 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2534.136734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.136734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.786490 (E_RNA) where: Base-Base interactions energy: -1760.386 where: short stacking energy: -725.500 Base-Backbone interact. energy: 2.688 local terms energy: -780.088510 where: bonds (distance) C4'-P energy: -124.204 bonds (distance) P-C4' energy: -136.242 flat angles C4'-P-C4' energy: -183.242 flat angles P-C4'-P energy: -113.456 tors. eta vs tors. theta energy: -222.945 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2307.909902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.909902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.629023 (E_RNA) where: Base-Base interactions energy: -1567.535 where: short stacking energy: -652.979 Base-Backbone interact. energy: -2.308 local terms energy: -750.785614 where: bonds (distance) C4'-P energy: -149.858 bonds (distance) P-C4' energy: -133.796 flat angles C4'-P-C4' energy: -181.810 flat angles P-C4'-P energy: -100.287 tors. eta vs tors. theta energy: -185.035 Dist. restrs. and SS energy: 12.719 (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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2185.535129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.535129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.742531 (E_RNA) where: Base-Base interactions energy: -1487.046 where: short stacking energy: -606.408 Base-Backbone interact. energy: -0.767 local terms energy: -711.929715 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -154.258 flat angles C4'-P-C4' energy: -152.960 flat angles P-C4'-P energy: -109.945 tors. eta vs tors. theta energy: -176.983 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1948.646557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.646557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.260402 (E_RNA) where: Base-Base interactions energy: -1327.883 where: short stacking energy: -539.908 Base-Backbone interact. energy: 10.763 local terms energy: -654.140936 where: bonds (distance) C4'-P energy: -128.531 bonds (distance) P-C4' energy: -147.960 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -95.976 tors. eta vs tors. theta energy: -148.998 Dist. restrs. and SS energy: 22.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3276.252447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.252447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.091587 (E_RNA) where: Base-Base interactions energy: -2295.472 where: short stacking energy: -919.759 Base-Backbone interact. energy: 2.178 local terms energy: -984.797403 where: bonds (distance) C4'-P energy: -170.434 bonds (distance) P-C4' energy: -172.674 flat angles C4'-P-C4' energy: -205.541 flat angles P-C4'-P energy: -142.241 tors. eta vs tors. theta energy: -293.908 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -3204.300713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3208.323845 (E_RNA) where: Base-Base interactions energy: -2236.716 where: short stacking energy: -948.091 Base-Backbone interact. energy: -4.025 local terms energy: -967.582202 where: bonds (distance) C4'-P energy: -173.167 bonds (distance) P-C4' energy: -182.597 flat angles C4'-P-C4' energy: -190.236 flat angles P-C4'-P energy: -136.623 tors. eta vs tors. theta energy: -284.960 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -3100.952734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.952734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.018841 (E_RNA) where: Base-Base interactions energy: -2127.944 where: short stacking energy: -854.395 Base-Backbone interact. energy: 0.584 local terms energy: -976.658502 where: bonds (distance) C4'-P energy: -177.075 bonds (distance) P-C4' energy: -185.302 flat angles C4'-P-C4' energy: -198.908 flat angles P-C4'-P energy: -132.776 tors. eta vs tors. theta energy: -282.598 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2895.744054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.744054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.388824 (E_RNA) where: Base-Base interactions energy: -1990.792 where: short stacking energy: -819.603 Base-Backbone interact. energy: -4.667 local terms energy: -903.930294 where: bonds (distance) C4'-P energy: -156.360 bonds (distance) P-C4' energy: -151.910 flat angles C4'-P-C4' energy: -205.601 flat angles P-C4'-P energy: -128.241 tors. eta vs tors. theta energy: -261.818 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2738.260226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.260226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.138556 (E_RNA) where: Base-Base interactions energy: -1868.708 where: short stacking energy: -766.336 Base-Backbone interact. energy: -4.445 local terms energy: -871.985340 where: bonds (distance) C4'-P energy: -149.489 bonds (distance) P-C4' energy: -166.719 flat angles C4'-P-C4' energy: -201.199 flat angles P-C4'-P energy: -103.965 tors. eta vs tors. theta energy: -250.612 Dist. restrs. and SS energy: 6.878 (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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2674.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.726487 (E_RNA) where: Base-Base interactions energy: -1834.761 where: short stacking energy: -772.028 Base-Backbone interact. energy: -4.565 local terms energy: -839.400509 where: bonds (distance) C4'-P energy: -153.016 bonds (distance) P-C4' energy: -169.757 flat angles C4'-P-C4' energy: -169.130 flat angles P-C4'-P energy: -108.489 tors. eta vs tors. theta energy: -239.009 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2442.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.295463 (E_RNA) where: Base-Base interactions energy: -1658.531 where: short stacking energy: -655.844 Base-Backbone interact. energy: 8.414 local terms energy: -798.178815 where: bonds (distance) C4'-P energy: -155.084 bonds (distance) P-C4' energy: -146.542 flat angles C4'-P-C4' energy: -180.535 flat angles P-C4'-P energy: -109.687 tors. eta vs tors. theta energy: -206.332 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2299.115366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.115366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.000529 (E_RNA) where: Base-Base interactions energy: -1574.616 where: short stacking energy: -658.523 Base-Backbone interact. energy: -3.760 local terms energy: -735.623613 where: bonds (distance) C4'-P energy: -131.725 bonds (distance) P-C4' energy: -152.766 flat angles C4'-P-C4' energy: -163.290 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -193.756 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2196.999008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.999008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.437211 (E_RNA) where: Base-Base interactions energy: -1507.379 where: short stacking energy: -625.466 Base-Backbone interact. energy: -3.241 local terms energy: -701.816531 where: bonds (distance) C4'-P energy: -140.685 bonds (distance) P-C4' energy: -140.828 flat angles C4'-P-C4' energy: -153.359 flat angles P-C4'-P energy: -81.852 tors. eta vs tors. theta energy: -185.092 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1996.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.713376 (E_RNA) where: Base-Base interactions energy: -1333.249 where: short stacking energy: -544.903 Base-Backbone interact. energy: -3.097 local terms energy: -682.367029 where: bonds (distance) C4'-P energy: -132.664 bonds (distance) P-C4' energy: -167.190 flat angles C4'-P-C4' energy: -136.812 flat angles P-C4'-P energy: -100.805 tors. eta vs tors. theta energy: -144.897 Dist. restrs. and SS energy: 21.734 (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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3256.536685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.536685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3259.783569 (E_RNA) where: Base-Base interactions energy: -2257.285 where: short stacking energy: -919.308 Base-Backbone interact. energy: -3.540 local terms energy: -998.958906 where: bonds (distance) C4'-P energy: -179.292 bonds (distance) P-C4' energy: -200.077 flat angles C4'-P-C4' energy: -199.601 flat angles P-C4'-P energy: -134.717 tors. eta vs tors. theta energy: -285.272 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -3160.552477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.552477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.905861 (E_RNA) where: Base-Base interactions energy: -2168.232 where: short stacking energy: -889.781 Base-Backbone interact. energy: -2.043 local terms energy: -992.630888 where: bonds (distance) C4'-P energy: -183.902 bonds (distance) P-C4' energy: -177.624 flat angles C4'-P-C4' energy: -206.929 flat angles P-C4'-P energy: -135.254 tors. eta vs tors. theta energy: -288.922 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -3045.766172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.766172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.111529 (E_RNA) where: Base-Base interactions energy: -2110.514 where: short stacking energy: -869.500 Base-Backbone interact. energy: -1.550 local terms energy: -937.048473 where: bonds (distance) C4'-P energy: -154.807 bonds (distance) P-C4' energy: -172.664 flat angles C4'-P-C4' energy: -195.548 flat angles P-C4'-P energy: -132.950 tors. eta vs tors. theta energy: -281.080 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2895.603434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.603434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.300433 (E_RNA) where: Base-Base interactions energy: -1968.754 where: short stacking energy: -819.085 Base-Backbone interact. energy: 0.369 local terms energy: -931.915571 where: bonds (distance) C4'-P energy: -175.887 bonds (distance) P-C4' energy: -168.069 flat angles C4'-P-C4' energy: -196.211 flat angles P-C4'-P energy: -130.860 tors. eta vs tors. theta energy: -260.889 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2763.506394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.506394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.598289 (E_RNA) where: Base-Base interactions energy: -1856.998 where: short stacking energy: -788.767 Base-Backbone interact. energy: 6.458 local terms energy: -919.057939 where: bonds (distance) C4'-P energy: -161.430 bonds (distance) P-C4' energy: -167.509 flat angles C4'-P-C4' energy: -207.634 flat angles P-C4'-P energy: -124.650 tors. eta vs tors. theta energy: -257.836 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2645.118106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.118106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.840755 (E_RNA) where: Base-Base interactions energy: -1791.952 where: short stacking energy: -725.767 Base-Backbone interact. energy: -3.131 local terms energy: -852.758419 where: bonds (distance) C4'-P energy: -164.306 bonds (distance) P-C4' energy: -141.920 flat angles C4'-P-C4' energy: -176.059 flat angles P-C4'-P energy: -130.788 tors. eta vs tors. theta energy: -239.685 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2450.090871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.090871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.485293 (E_RNA) where: Base-Base interactions energy: -1679.609 where: short stacking energy: -648.593 Base-Backbone interact. energy: 1.835 local terms energy: -778.710849 where: bonds (distance) C4'-P energy: -154.088 bonds (distance) P-C4' energy: -155.850 flat angles C4'-P-C4' energy: -166.059 flat angles P-C4'-P energy: -101.681 tors. eta vs tors. theta energy: -201.033 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2346.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.106270 (E_RNA) where: Base-Base interactions energy: -1621.756 where: short stacking energy: -677.210 Base-Backbone interact. energy: 3.120 local terms energy: -748.470070 where: bonds (distance) C4'-P energy: -139.233 bonds (distance) P-C4' energy: -141.635 flat angles C4'-P-C4' energy: -168.865 flat angles P-C4'-P energy: -93.585 tors. eta vs tors. theta energy: -205.153 Dist. restrs. and SS energy: 20.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2095.451744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.451744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.871362 (E_RNA) where: Base-Base interactions energy: -1449.807 where: short stacking energy: -584.246 Base-Backbone interact. energy: -1.890 local terms energy: -673.174841 where: bonds (distance) C4'-P energy: -126.010 bonds (distance) P-C4' energy: -136.476 flat angles C4'-P-C4' energy: -150.920 flat angles P-C4'-P energy: -105.076 tors. eta vs tors. theta energy: -154.693 Dist. restrs. and SS energy: 29.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1983.083045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.083045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.400890 (E_RNA) where: Base-Base interactions energy: -1362.170 where: short stacking energy: -541.654 Base-Backbone interact. energy: -2.287 local terms energy: -639.943919 where: bonds (distance) C4'-P energy: -125.011 bonds (distance) P-C4' energy: -134.923 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -82.660 tors. eta vs tors. theta energy: -155.893 Dist. restrs. and SS energy: 21.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3241.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3244.681027 (E_RNA) where: Base-Base interactions energy: -2249.355 where: short stacking energy: -919.867 Base-Backbone interact. energy: -0.483 local terms energy: -994.842736 where: bonds (distance) C4'-P energy: -184.896 bonds (distance) P-C4' energy: -188.353 flat angles C4'-P-C4' energy: -191.506 flat angles P-C4'-P energy: -144.992 tors. eta vs tors. theta energy: -285.096 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -3159.892888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3159.892888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.820931 (E_RNA) where: Base-Base interactions energy: -2211.708 where: short stacking energy: -879.315 Base-Backbone interact. energy: -4.675 local terms energy: -946.438024 where: bonds (distance) C4'-P energy: -164.164 bonds (distance) P-C4' energy: -170.677 flat angles C4'-P-C4' energy: -205.650 flat angles P-C4'-P energy: -128.515 tors. eta vs tors. theta energy: -277.432 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -3009.253756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.253756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.269603 (E_RNA) where: Base-Base interactions energy: -2104.891 where: short stacking energy: -842.762 Base-Backbone interact. energy: -5.332 local terms energy: -904.047123 where: bonds (distance) C4'-P energy: -149.369 bonds (distance) P-C4' energy: -177.324 flat angles C4'-P-C4' energy: -175.056 flat angles P-C4'-P energy: -123.950 tors. eta vs tors. theta energy: -278.348 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2919.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.021709 (E_RNA) where: Base-Base interactions energy: -1993.863 where: short stacking energy: -830.654 Base-Backbone interact. energy: -5.118 local terms energy: -924.041044 where: bonds (distance) C4'-P energy: -173.628 bonds (distance) P-C4' energy: -166.284 flat angles C4'-P-C4' energy: -200.693 flat angles P-C4'-P energy: -120.433 tors. eta vs tors. theta energy: -263.003 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2808.332483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.332483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.836874 (E_RNA) where: Base-Base interactions energy: -1931.605 where: short stacking energy: -787.542 Base-Backbone interact. energy: -0.379 local terms energy: -880.852230 where: bonds (distance) C4'-P energy: -143.282 bonds (distance) P-C4' energy: -172.464 flat angles C4'-P-C4' energy: -202.979 flat angles P-C4'-P energy: -117.039 tors. eta vs tors. theta energy: -245.089 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2698.837834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.837834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.686648 (E_RNA) where: Base-Base interactions energy: -1846.959 where: short stacking energy: -768.742 Base-Backbone interact. energy: -3.076 local terms energy: -854.651987 where: bonds (distance) C4'-P energy: -166.254 bonds (distance) P-C4' energy: -163.690 flat angles C4'-P-C4' energy: -188.180 flat angles P-C4'-P energy: -93.026 tors. eta vs tors. theta energy: -243.502 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2502.643814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.643814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.534912 (E_RNA) where: Base-Base interactions energy: -1719.056 where: short stacking energy: -701.426 Base-Backbone interact. energy: -0.023 local terms energy: -791.455973 where: bonds (distance) C4'-P energy: -137.524 bonds (distance) P-C4' energy: -154.611 flat angles C4'-P-C4' energy: -184.228 flat angles P-C4'-P energy: -107.055 tors. eta vs tors. theta energy: -208.038 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2320.294248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.294248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.005497 (E_RNA) where: Base-Base interactions energy: -1605.372 where: short stacking energy: -683.354 Base-Backbone interact. energy: 8.079 local terms energy: -738.712650 where: bonds (distance) C4'-P energy: -140.003 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -109.251 tors. eta vs tors. theta energy: -218.383 Dist. restrs. and SS energy: 15.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2123.788507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.788507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.244350 (E_RNA) where: Base-Base interactions energy: -1421.269 where: short stacking energy: -569.969 Base-Backbone interact. energy: -3.831 local terms energy: -713.145103 where: bonds (distance) C4'-P energy: -137.097 bonds (distance) P-C4' energy: -136.707 flat angles C4'-P-C4' energy: -174.538 flat angles P-C4'-P energy: -99.881 tors. eta vs tors. theta energy: -164.923 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1986.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.991409 (E_RNA) where: Base-Base interactions energy: -1392.511 where: short stacking energy: -573.395 Base-Backbone interact. energy: 0.019 local terms energy: -619.499259 where: bonds (distance) C4'-P energy: -124.428 bonds (distance) P-C4' energy: -130.782 flat angles C4'-P-C4' energy: -145.943 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -148.788 Dist. restrs. and SS energy: 25.979 (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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3251.218042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3251.218042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3254.575342 (E_RNA) where: Base-Base interactions energy: -2235.639 where: short stacking energy: -923.775 Base-Backbone interact. energy: -4.015 local terms energy: -1014.921183 where: bonds (distance) C4'-P energy: -183.168 bonds (distance) P-C4' energy: -195.183 flat angles C4'-P-C4' energy: -216.381 flat angles P-C4'-P energy: -141.402 tors. eta vs tors. theta energy: -278.787 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -3129.002588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.768000 (E_RNA) where: Base-Base interactions energy: -2132.991 where: short stacking energy: -895.976 Base-Backbone interact. energy: -7.422 local terms energy: -991.354920 where: bonds (distance) C4'-P energy: -171.731 bonds (distance) P-C4' energy: -181.154 flat angles C4'-P-C4' energy: -204.383 flat angles P-C4'-P energy: -135.242 tors. eta vs tors. theta energy: -298.845 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: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -3039.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.285362 (E_RNA) where: Base-Base interactions energy: -2080.911 where: short stacking energy: -837.769 Base-Backbone interact. energy: -0.249 local terms energy: -962.125541 where: bonds (distance) C4'-P energy: -172.904 bonds (distance) P-C4' energy: -168.777 flat angles C4'-P-C4' energy: -209.074 flat angles P-C4'-P energy: -135.789 tors. eta vs tors. theta energy: -275.581 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2935.456348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.456348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.011608 (E_RNA) where: Base-Base interactions energy: -2021.710 where: short stacking energy: -815.591 Base-Backbone interact. energy: 0.182 local terms energy: -916.483260 where: bonds (distance) C4'-P energy: -166.568 bonds (distance) P-C4' energy: -169.973 flat angles C4'-P-C4' energy: -184.580 flat angles P-C4'-P energy: -124.310 tors. eta vs tors. theta energy: -271.052 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2758.023985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.976840 (E_RNA) where: Base-Base interactions energy: -1866.102 where: short stacking energy: -780.886 Base-Backbone interact. energy: -2.249 local terms energy: -893.625716 where: bonds (distance) C4'-P energy: -173.580 bonds (distance) P-C4' energy: -163.710 flat angles C4'-P-C4' energy: -183.183 flat angles P-C4'-P energy: -126.282 tors. eta vs tors. theta energy: -246.871 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2675.874758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.874758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.749008 (E_RNA) where: Base-Base interactions energy: -1813.083 where: short stacking energy: -764.409 Base-Backbone interact. energy: -1.555 local terms energy: -865.111730 where: bonds (distance) C4'-P energy: -147.309 bonds (distance) P-C4' energy: -155.147 flat angles C4'-P-C4' energy: -188.988 flat angles P-C4'-P energy: -132.346 tors. eta vs tors. theta energy: -241.322 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2429.322571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.322571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.942475 (E_RNA) where: Base-Base interactions energy: -1626.805 where: short stacking energy: -670.667 Base-Backbone interact. energy: 2.013 local terms energy: -812.150438 where: bonds (distance) C4'-P energy: -148.415 bonds (distance) P-C4' energy: -156.102 flat angles C4'-P-C4' energy: -183.795 flat angles P-C4'-P energy: -111.619 tors. eta vs tors. theta energy: -212.219 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2298.812953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.812953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.841274 (E_RNA) where: Base-Base interactions energy: -1585.640 where: short stacking energy: -634.331 Base-Backbone interact. energy: -0.705 local terms energy: -722.495801 where: bonds (distance) C4'-P energy: -143.439 bonds (distance) P-C4' energy: -148.105 flat angles C4'-P-C4' energy: -156.141 flat angles P-C4'-P energy: -100.555 tors. eta vs tors. theta energy: -174.256 Dist. restrs. and SS energy: 10.028 (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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2228.414190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.414190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.327176 (E_RNA) where: Base-Base interactions energy: -1533.771 where: short stacking energy: -664.524 Base-Backbone interact. energy: -3.178 local terms energy: -703.378295 where: bonds (distance) C4'-P energy: -139.397 bonds (distance) P-C4' energy: -133.851 flat angles C4'-P-C4' energy: -167.825 flat angles P-C4'-P energy: -89.956 tors. eta vs tors. theta energy: -172.350 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1984.403784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.403784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.921200 (E_RNA) where: Base-Base interactions energy: -1349.772 where: short stacking energy: -552.588 Base-Backbone interact. energy: 0.958 local terms energy: -661.107481 where: bonds (distance) C4'-P energy: -141.103 bonds (distance) P-C4' energy: -140.603 flat angles C4'-P-C4' energy: -165.660 flat angles P-C4'-P energy: -68.441 tors. eta vs tors. theta energy: -145.300 Dist. restrs. and SS energy: 25.517 (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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3273.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3278.504125 (E_RNA) where: Base-Base interactions energy: -2287.305 where: short stacking energy: -923.323 Base-Backbone interact. energy: -5.780 local terms energy: -985.419091 where: bonds (distance) C4'-P energy: -191.536 bonds (distance) P-C4' energy: -165.036 flat angles C4'-P-C4' energy: -221.560 flat angles P-C4'-P energy: -127.548 tors. eta vs tors. theta energy: -279.739 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -3123.316349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.316349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.176845 (E_RNA) where: Base-Base interactions energy: -2159.877 where: short stacking energy: -877.165 Base-Backbone interact. energy: -2.521 local terms energy: -963.778332 where: bonds (distance) C4'-P energy: -176.291 bonds (distance) P-C4' energy: -175.664 flat angles C4'-P-C4' energy: -197.193 flat angles P-C4'-P energy: -131.388 tors. eta vs tors. theta energy: -283.242 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -3055.783226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.783226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.414300 (E_RNA) where: Base-Base interactions energy: -2094.996 where: short stacking energy: -857.730 Base-Backbone interact. energy: -3.681 local terms energy: -959.737116 where: bonds (distance) C4'-P energy: -176.480 bonds (distance) P-C4' energy: -173.687 flat angles C4'-P-C4' energy: -193.487 flat angles P-C4'-P energy: -146.529 tors. eta vs tors. theta energy: -269.554 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2894.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.296812 (E_RNA) where: Base-Base interactions energy: -1962.776 where: short stacking energy: -833.523 Base-Backbone interact. energy: -6.253 local terms energy: -928.268247 where: bonds (distance) C4'-P energy: -165.658 bonds (distance) P-C4' energy: -166.217 flat angles C4'-P-C4' energy: -212.567 flat angles P-C4'-P energy: -127.629 tors. eta vs tors. theta energy: -256.197 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2788.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.003036 (E_RNA) where: Base-Base interactions energy: -1867.506 where: short stacking energy: -792.841 Base-Backbone interact. energy: -0.995 local terms energy: -924.501765 where: bonds (distance) C4'-P energy: -174.647 bonds (distance) P-C4' energy: -190.629 flat angles C4'-P-C4' energy: -188.168 flat angles P-C4'-P energy: -126.643 tors. eta vs tors. theta energy: -244.414 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2592.633257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.633257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.856715 (E_RNA) where: Base-Base interactions energy: -1746.842 where: short stacking energy: -742.199 Base-Backbone interact. energy: -0.103 local terms energy: -853.911819 where: bonds (distance) C4'-P energy: -157.548 bonds (distance) P-C4' energy: -163.146 flat angles C4'-P-C4' energy: -183.841 flat angles P-C4'-P energy: -128.220 tors. eta vs tors. theta energy: -221.158 Dist. restrs. and SS energy: 8.223 (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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2419.739545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.635621 (E_RNA) where: Base-Base interactions energy: -1636.388 where: short stacking energy: -678.543 Base-Backbone interact. energy: -0.626 local terms energy: -788.621651 where: bonds (distance) C4'-P energy: -162.117 bonds (distance) P-C4' energy: -140.803 flat angles C4'-P-C4' energy: -173.071 flat angles P-C4'-P energy: -104.582 tors. eta vs tors. theta energy: -208.049 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2341.377128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.377128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.561396 (E_RNA) where: Base-Base interactions energy: -1588.123 where: short stacking energy: -639.432 Base-Backbone interact. energy: 0.480 local terms energy: -771.918755 where: bonds (distance) C4'-P energy: -133.088 bonds (distance) P-C4' energy: -152.593 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -108.929 tors. eta vs tors. theta energy: -211.452 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2176.192492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.192492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.208896 (E_RNA) where: Base-Base interactions energy: -1475.790 where: short stacking energy: -606.829 Base-Backbone interact. energy: -1.362 local terms energy: -717.056972 where: bonds (distance) C4'-P energy: -141.717 bonds (distance) P-C4' energy: -161.237 flat angles C4'-P-C4' energy: -159.666 flat angles P-C4'-P energy: -82.670 tors. eta vs tors. theta energy: -171.766 Dist. restrs. and SS energy: 18.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1974.881690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.881690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.604315 (E_RNA) where: Base-Base interactions energy: -1330.882 where: short stacking energy: -522.331 Base-Backbone interact. energy: 0.195 local terms energy: -669.916669 where: bonds (distance) C4'-P energy: -135.899 bonds (distance) P-C4' energy: -135.151 flat angles C4'-P-C4' energy: -163.276 flat angles P-C4'-P energy: -97.940 tors. eta vs tors. theta energy: -137.651 Dist. restrs. and SS energy: 25.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3299.713733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.713733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3302.933262 (E_RNA) where: Base-Base interactions energy: -2276.816 where: short stacking energy: -916.774 Base-Backbone interact. energy: -4.785 local terms energy: -1021.331910 where: bonds (distance) C4'-P energy: -172.762 bonds (distance) P-C4' energy: -189.201 flat angles C4'-P-C4' energy: -212.599 flat angles P-C4'-P energy: -144.822 tors. eta vs tors. theta energy: -301.948 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -3162.614669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.614669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.429100 (E_RNA) where: Base-Base interactions energy: -2212.312 where: short stacking energy: -929.045 Base-Backbone interact. energy: -1.027 local terms energy: -952.090250 where: bonds (distance) C4'-P energy: -143.660 bonds (distance) P-C4' energy: -189.269 flat angles C4'-P-C4' energy: -205.257 flat angles P-C4'-P energy: -131.788 tors. eta vs tors. theta energy: -282.115 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: 488 Temperature: 1.000000 Total energy: -3053.270534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.270534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.676582 (E_RNA) where: Base-Base interactions energy: -2132.936 where: short stacking energy: -855.580 Base-Backbone interact. energy: -2.177 local terms energy: -924.563633 where: bonds (distance) C4'-P energy: -159.247 bonds (distance) P-C4' energy: -176.066 flat angles C4'-P-C4' energy: -181.257 flat angles P-C4'-P energy: -141.601 tors. eta vs tors. theta energy: -266.392 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2893.288923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.288923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.214966 (E_RNA) where: Base-Base interactions energy: -1988.667 where: short stacking energy: -847.095 Base-Backbone interact. energy: -2.951 local terms energy: -905.596671 where: bonds (distance) C4'-P energy: -176.035 bonds (distance) P-C4' energy: -149.796 flat angles C4'-P-C4' energy: -179.534 flat angles P-C4'-P energy: -135.659 tors. eta vs tors. theta energy: -264.573 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2746.484756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.484756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.472551 (E_RNA) where: Base-Base interactions energy: -1874.532 where: short stacking energy: -761.614 Base-Backbone interact. energy: 9.317 local terms energy: -884.257469 where: bonds (distance) C4'-P energy: -151.396 bonds (distance) P-C4' energy: -176.778 flat angles C4'-P-C4' energy: -184.740 flat angles P-C4'-P energy: -128.899 tors. eta vs tors. theta energy: -242.445 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2643.631467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.631467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.446010 (E_RNA) where: Base-Base interactions energy: -1808.383 where: short stacking energy: -770.057 Base-Backbone interact. energy: 6.298 local terms energy: -846.360683 where: bonds (distance) C4'-P energy: -152.070 bonds (distance) P-C4' energy: -165.197 flat angles C4'-P-C4' energy: -177.157 flat angles P-C4'-P energy: -125.255 tors. eta vs tors. theta energy: -226.682 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2501.550396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.550396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.909446 (E_RNA) where: Base-Base interactions energy: -1675.729 where: short stacking energy: -687.402 Base-Backbone interact. energy: -3.711 local terms energy: -830.469372 where: bonds (distance) C4'-P energy: -162.849 bonds (distance) P-C4' energy: -154.068 flat angles C4'-P-C4' energy: -174.602 flat angles P-C4'-P energy: -117.363 tors. eta vs tors. theta energy: -221.586 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2251.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.947395 (E_RNA) where: Base-Base interactions energy: -1582.549 where: short stacking energy: -643.339 Base-Backbone interact. energy: -2.893 local terms energy: -678.505033 where: bonds (distance) C4'-P energy: -129.008 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -147.224 flat angles P-C4'-P energy: -103.797 tors. eta vs tors. theta energy: -164.612 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2142.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.356528 (E_RNA) where: Base-Base interactions energy: -1501.265 where: short stacking energy: -594.612 Base-Backbone interact. energy: -1.372 local terms energy: -650.719310 where: bonds (distance) C4'-P energy: -106.509 bonds (distance) P-C4' energy: -127.933 flat angles C4'-P-C4' energy: -132.937 flat angles P-C4'-P energy: -104.004 tors. eta vs tors. theta energy: -179.335 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -2081.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.003421 (E_RNA) where: Base-Base interactions energy: -1418.210 where: short stacking energy: -569.679 Base-Backbone interact. energy: 0.883 local terms energy: -687.676715 where: bonds (distance) C4'-P energy: -139.413 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -95.653 tors. eta vs tors. theta energy: -174.393 Dist. restrs. and SS energy: 23.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3255.582327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.582327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3258.756406 (E_RNA) where: Base-Base interactions energy: -2260.662 where: short stacking energy: -947.090 Base-Backbone interact. energy: -0.433 local terms energy: -997.661604 where: bonds (distance) C4'-P energy: -182.773 bonds (distance) P-C4' energy: -187.843 flat angles C4'-P-C4' energy: -205.054 flat angles P-C4'-P energy: -132.485 tors. eta vs tors. theta energy: -289.506 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -3157.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.438954 (E_RNA) where: Base-Base interactions energy: -2193.265 where: short stacking energy: -872.281 Base-Backbone interact. energy: -5.364 local terms energy: -961.810192 where: bonds (distance) C4'-P energy: -178.069 bonds (distance) P-C4' energy: -155.631 flat angles C4'-P-C4' energy: -197.192 flat angles P-C4'-P energy: -150.940 tors. eta vs tors. theta energy: -279.979 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -3043.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.465275 (E_RNA) where: Base-Base interactions energy: -2133.703 where: short stacking energy: -862.137 Base-Backbone interact. energy: -0.308 local terms energy: -911.454839 where: bonds (distance) C4'-P energy: -145.980 bonds (distance) P-C4' energy: -172.843 flat angles C4'-P-C4' energy: -192.834 flat angles P-C4'-P energy: -128.586 tors. eta vs tors. theta energy: -271.211 Dist. restrs. and SS energy: 2.210 (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: 489 Temperature: 1.050000 Total energy: -2905.694971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.694971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.923965 (E_RNA) where: Base-Base interactions energy: -2005.801 where: short stacking energy: -832.570 Base-Backbone interact. energy: -4.653 local terms energy: -899.469617 where: bonds (distance) C4'-P energy: -150.459 bonds (distance) P-C4' energy: -186.350 flat angles C4'-P-C4' energy: -189.457 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -265.511 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2764.255891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.255891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.561913 (E_RNA) where: Base-Base interactions energy: -1887.491 where: short stacking energy: -789.376 Base-Backbone interact. energy: 1.280 local terms energy: -881.350937 where: bonds (distance) C4'-P energy: -172.361 bonds (distance) P-C4' energy: -158.106 flat angles C4'-P-C4' energy: -180.551 flat angles P-C4'-P energy: -125.319 tors. eta vs tors. theta energy: -245.014 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2701.029617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.029617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.486410 (E_RNA) where: Base-Base interactions energy: -1847.632 where: short stacking energy: -779.600 Base-Backbone interact. energy: 0.281 local terms energy: -858.134708 where: bonds (distance) C4'-P energy: -158.147 bonds (distance) P-C4' energy: -152.148 flat angles C4'-P-C4' energy: -183.782 flat angles P-C4'-P energy: -130.507 tors. eta vs tors. theta energy: -233.551 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2457.982399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.982399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.213346 (E_RNA) where: Base-Base interactions energy: -1677.251 where: short stacking energy: -716.271 Base-Backbone interact. energy: 0.078 local terms energy: -787.040221 where: bonds (distance) C4'-P energy: -152.510 bonds (distance) P-C4' energy: -143.997 flat angles C4'-P-C4' energy: -160.845 flat angles P-C4'-P energy: -107.335 tors. eta vs tors. theta energy: -222.353 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2307.694772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.694772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.680327 (E_RNA) where: Base-Base interactions energy: -1594.511 where: short stacking energy: -674.986 Base-Backbone interact. energy: -2.550 local terms energy: -726.619035 where: bonds (distance) C4'-P energy: -125.882 bonds (distance) P-C4' energy: -142.091 flat angles C4'-P-C4' energy: -163.573 flat angles P-C4'-P energy: -91.495 tors. eta vs tors. theta energy: -203.579 Dist. restrs. and SS energy: 15.986 (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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2096.929115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.401011 (E_RNA) where: Base-Base interactions energy: -1418.625 where: short stacking energy: -567.440 Base-Backbone interact. energy: -3.139 local terms energy: -690.637275 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -143.423 flat angles C4'-P-C4' energy: -163.788 flat angles P-C4'-P energy: -117.976 tors. eta vs tors. theta energy: -148.403 Dist. restrs. and SS energy: 15.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -2055.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.715604 (E_RNA) where: Base-Base interactions energy: -1435.389 where: short stacking energy: -547.747 Base-Backbone interact. energy: 1.865 local terms energy: -633.192143 where: bonds (distance) C4'-P energy: -130.981 bonds (distance) P-C4' energy: -144.555 flat angles C4'-P-C4' energy: -141.413 flat angles P-C4'-P energy: -77.607 tors. eta vs tors. theta energy: -138.636 Dist. restrs. and SS energy: 11.191 (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: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3294.078630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.078630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3297.491247 (E_RNA) where: Base-Base interactions energy: -2274.167 where: short stacking energy: -920.602 Base-Backbone interact. energy: -4.085 local terms energy: -1019.240213 where: bonds (distance) C4'-P energy: -193.037 bonds (distance) P-C4' energy: -184.280 flat angles C4'-P-C4' energy: -216.718 flat angles P-C4'-P energy: -136.015 tors. eta vs tors. theta energy: -289.191 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -3155.271884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.271884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.996717 (E_RNA) where: Base-Base interactions energy: -2174.443 where: short stacking energy: -872.035 Base-Backbone interact. energy: -1.351 local terms energy: -982.203517 where: bonds (distance) C4'-P energy: -170.744 bonds (distance) P-C4' energy: -166.337 flat angles C4'-P-C4' energy: -202.711 flat angles P-C4'-P energy: -153.548 tors. eta vs tors. theta energy: -288.864 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -3073.493719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.493719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.718057 (E_RNA) where: Base-Base interactions energy: -2158.771 where: short stacking energy: -874.746 Base-Backbone interact. energy: -1.400 local terms energy: -917.547298 where: bonds (distance) C4'-P energy: -149.644 bonds (distance) P-C4' energy: -156.535 flat angles C4'-P-C4' energy: -207.121 flat angles P-C4'-P energy: -134.450 tors. eta vs tors. theta energy: -269.797 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2907.004880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.004880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.555612 (E_RNA) where: Base-Base interactions energy: -2012.601 where: short stacking energy: -854.687 Base-Backbone interact. energy: -2.343 local terms energy: -897.611046 where: bonds (distance) C4'-P energy: -157.121 bonds (distance) P-C4' energy: -164.608 flat angles C4'-P-C4' energy: -189.399 flat angles P-C4'-P energy: -123.539 tors. eta vs tors. theta energy: -262.944 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: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2810.891240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.891240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.929850 (E_RNA) where: Base-Base interactions energy: -1937.092 where: short stacking energy: -796.847 Base-Backbone interact. energy: 0.540 local terms energy: -877.377165 where: bonds (distance) C4'-P energy: -157.699 bonds (distance) P-C4' energy: -170.281 flat angles C4'-P-C4' energy: -177.664 flat angles P-C4'-P energy: -109.969 tors. eta vs tors. theta energy: -261.763 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2673.617965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.617965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.127783 (E_RNA) where: Base-Base interactions energy: -1815.039 where: short stacking energy: -756.911 Base-Backbone interact. energy: -0.613 local terms energy: -863.476477 where: bonds (distance) C4'-P energy: -151.064 bonds (distance) P-C4' energy: -164.055 flat angles C4'-P-C4' energy: -197.139 flat angles P-C4'-P energy: -102.091 tors. eta vs tors. theta energy: -249.127 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2438.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.966946 (E_RNA) where: Base-Base interactions energy: -1670.875 where: short stacking energy: -669.674 Base-Backbone interact. energy: 0.936 local terms energy: -781.027556 where: bonds (distance) C4'-P energy: -163.786 bonds (distance) P-C4' energy: -155.892 flat angles C4'-P-C4' energy: -166.358 flat angles P-C4'-P energy: -103.898 tors. eta vs tors. theta energy: -191.094 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2313.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.555460 (E_RNA) where: Base-Base interactions energy: -1595.990 where: short stacking energy: -641.976 Base-Backbone interact. energy: 3.208 local terms energy: -739.772759 where: bonds (distance) C4'-P energy: -147.264 bonds (distance) P-C4' energy: -128.661 flat angles C4'-P-C4' energy: -179.665 flat angles P-C4'-P energy: -99.766 tors. eta vs tors. theta energy: -184.417 Dist. restrs. and SS energy: 18.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2081.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.620522 (E_RNA) where: Base-Base interactions energy: -1452.656 where: short stacking energy: -586.079 Base-Backbone interact. energy: 2.451 local terms energy: -665.415321 where: bonds (distance) C4'-P energy: -135.325 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -133.127 flat angles P-C4'-P energy: -96.361 tors. eta vs tors. theta energy: -160.086 Dist. restrs. and SS energy: 34.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1971.116007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.116007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.644238 (E_RNA) where: Base-Base interactions energy: -1379.308 where: short stacking energy: -554.430 Base-Backbone interact. energy: 2.486 local terms energy: -627.822142 where: bonds (distance) C4'-P energy: -144.611 bonds (distance) P-C4' energy: -122.200 flat angles C4'-P-C4' energy: -127.738 flat angles P-C4'-P energy: -87.870 tors. eta vs tors. theta energy: -145.402 Dist. restrs. and SS energy: 33.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3249.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3249.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3251.610539 (E_RNA) where: Base-Base interactions energy: -2269.332 where: short stacking energy: -931.297 Base-Backbone interact. energy: -2.068 local terms energy: -980.210538 where: bonds (distance) C4'-P energy: -168.886 bonds (distance) P-C4' energy: -170.396 flat angles C4'-P-C4' energy: -198.987 flat angles P-C4'-P energy: -148.892 tors. eta vs tors. theta energy: -293.049 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -3138.746850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.746850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.335046 (E_RNA) where: Base-Base interactions energy: -2193.323 where: short stacking energy: -913.565 Base-Backbone interact. energy: -2.365 local terms energy: -945.647468 where: bonds (distance) C4'-P energy: -159.083 bonds (distance) P-C4' energy: -176.909 flat angles C4'-P-C4' energy: -203.838 flat angles P-C4'-P energy: -128.384 tors. eta vs tors. theta energy: -277.434 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -3092.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.049842 (E_RNA) where: Base-Base interactions energy: -2130.496 where: short stacking energy: -886.879 Base-Backbone interact. energy: -4.496 local terms energy: -964.056970 where: bonds (distance) C4'-P energy: -180.557 bonds (distance) P-C4' energy: -171.512 flat angles C4'-P-C4' energy: -199.529 flat angles P-C4'-P energy: -129.756 tors. eta vs tors. theta energy: -282.703 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2917.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.818914 (E_RNA) where: Base-Base interactions energy: -1973.525 where: short stacking energy: -853.956 Base-Backbone interact. energy: -1.990 local terms energy: -945.303481 where: bonds (distance) C4'-P energy: -166.983 bonds (distance) P-C4' energy: -165.338 flat angles C4'-P-C4' energy: -195.391 flat angles P-C4'-P energy: -145.204 tors. eta vs tors. theta energy: -272.386 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: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2769.047387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.047387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.220758 (E_RNA) where: Base-Base interactions energy: -1884.077 where: short stacking energy: -761.525 Base-Backbone interact. energy: -3.589 local terms energy: -884.554354 where: bonds (distance) C4'-P energy: -155.238 bonds (distance) P-C4' energy: -177.633 flat angles C4'-P-C4' energy: -181.113 flat angles P-C4'-P energy: -122.455 tors. eta vs tors. theta energy: -248.115 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2708.465594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.465594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.299196 (E_RNA) where: Base-Base interactions energy: -1868.451 where: short stacking energy: -773.871 Base-Backbone interact. energy: -1.377 local terms energy: -846.471314 where: bonds (distance) C4'-P energy: -147.347 bonds (distance) P-C4' energy: -166.428 flat angles C4'-P-C4' energy: -177.514 flat angles P-C4'-P energy: -114.524 tors. eta vs tors. theta energy: -240.658 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2524.365427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.365427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.911081 (E_RNA) where: Base-Base interactions energy: -1724.783 where: short stacking energy: -718.257 Base-Backbone interact. energy: -4.074 local terms energy: -803.054361 where: bonds (distance) C4'-P energy: -152.349 bonds (distance) P-C4' energy: -151.060 flat angles C4'-P-C4' energy: -186.966 flat angles P-C4'-P energy: -91.090 tors. eta vs tors. theta energy: -221.589 Dist. restrs. and SS energy: 7.546 (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: 491 Temperature: 1.250000 Total energy: -2287.307243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.307243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.514505 (E_RNA) where: Base-Base interactions energy: -1591.107 where: short stacking energy: -655.025 Base-Backbone interact. energy: -3.847 local terms energy: -706.560208 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -142.017 flat angles C4'-P-C4' energy: -144.961 flat angles P-C4'-P energy: -99.908 tors. eta vs tors. theta energy: -193.085 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2166.085191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.085191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.096270 (E_RNA) where: Base-Base interactions energy: -1515.015 where: short stacking energy: -605.415 Base-Backbone interact. energy: -3.354 local terms energy: -662.727146 where: bonds (distance) C4'-P energy: -98.075 bonds (distance) P-C4' energy: -155.224 flat angles C4'-P-C4' energy: -157.101 flat angles P-C4'-P energy: -92.197 tors. eta vs tors. theta energy: -160.131 Dist. restrs. and SS energy: 15.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1995.647157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.647157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.992388 (E_RNA) where: Base-Base interactions energy: -1355.797 where: short stacking energy: -556.404 Base-Backbone interact. energy: 4.915 local terms energy: -674.110601 where: bonds (distance) C4'-P energy: -140.432 bonds (distance) P-C4' energy: -140.180 flat angles C4'-P-C4' energy: -165.485 flat angles P-C4'-P energy: -76.221 tors. eta vs tors. theta energy: -151.792 Dist. restrs. and SS energy: 29.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -3273.421226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3273.421226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3276.154369 (E_RNA) where: Base-Base interactions energy: -2258.169 where: short stacking energy: -931.953 Base-Backbone interact. energy: -3.397 local terms energy: -1014.588396 where: bonds (distance) C4'-P energy: -178.112 bonds (distance) P-C4' energy: -192.349 flat angles C4'-P-C4' energy: -210.250 flat angles P-C4'-P energy: -136.721 tors. eta vs tors. theta energy: -297.156 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -3150.234198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.234198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.695425 (E_RNA) where: Base-Base interactions energy: -2168.481 where: short stacking energy: -896.348 Base-Backbone interact. energy: -3.836 local terms energy: -981.378559 where: bonds (distance) C4'-P energy: -173.950 bonds (distance) P-C4' energy: -185.886 flat angles C4'-P-C4' energy: -210.505 flat angles P-C4'-P energy: -136.912 tors. eta vs tors. theta energy: -274.126 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -3034.435851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.435851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.779560 (E_RNA) where: Base-Base interactions energy: -2101.755 where: short stacking energy: -854.280 Base-Backbone interact. energy: 1.501 local terms energy: -937.525395 where: bonds (distance) C4'-P energy: -169.136 bonds (distance) P-C4' energy: -176.371 flat angles C4'-P-C4' energy: -189.780 flat angles P-C4'-P energy: -124.026 tors. eta vs tors. theta energy: -278.212 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2865.470843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.470843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.317668 (E_RNA) where: Base-Base interactions energy: -1990.326 where: short stacking energy: -817.430 Base-Backbone interact. energy: -1.691 local terms energy: -878.300287 where: bonds (distance) C4'-P energy: -178.087 bonds (distance) P-C4' energy: -160.334 flat angles C4'-P-C4' energy: -169.231 flat angles P-C4'-P energy: -118.923 tors. eta vs tors. theta energy: -251.726 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2738.828286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.828286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.182099 (E_RNA) where: Base-Base interactions energy: -1914.888 where: short stacking energy: -771.107 Base-Backbone interact. energy: 2.040 local terms energy: -828.334345 where: bonds (distance) C4'-P energy: -145.672 bonds (distance) P-C4' energy: -142.586 flat angles C4'-P-C4' energy: -184.514 flat angles P-C4'-P energy: -119.356 tors. eta vs tors. theta energy: -236.206 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2710.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.032008 (E_RNA) where: Base-Base interactions energy: -1870.935 where: short stacking energy: -772.657 Base-Backbone interact. energy: -2.264 local terms energy: -846.832952 where: bonds (distance) C4'-P energy: -157.624 bonds (distance) P-C4' energy: -144.574 flat angles C4'-P-C4' energy: -177.945 flat angles P-C4'-P energy: -114.416 tors. eta vs tors. theta energy: -252.275 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2550.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.638912 (E_RNA) where: Base-Base interactions energy: -1794.075 where: short stacking energy: -735.376 Base-Backbone interact. energy: -3.019 local terms energy: -759.545235 where: bonds (distance) C4'-P energy: -145.580 bonds (distance) P-C4' energy: -155.392 flat angles C4'-P-C4' energy: -143.576 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -223.992 Dist. restrs. and SS energy: 5.741 (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: 492 Temperature: 1.250000 Total energy: -2317.067873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.067873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.674471 (E_RNA) where: Base-Base interactions energy: -1588.740 where: short stacking energy: -653.293 Base-Backbone interact. energy: 2.835 local terms energy: -743.768745 where: bonds (distance) C4'-P energy: -144.713 bonds (distance) P-C4' energy: -150.321 flat angles C4'-P-C4' energy: -150.736 flat angles P-C4'-P energy: -109.679 tors. eta vs tors. theta energy: -188.320 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2157.214804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.214804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.385278 (E_RNA) where: Base-Base interactions energy: -1451.688 where: short stacking energy: -580.318 Base-Backbone interact. energy: -1.859 local terms energy: -720.838606 where: bonds (distance) C4'-P energy: -168.945 bonds (distance) P-C4' energy: -142.884 flat angles C4'-P-C4' energy: -142.978 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -176.360 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1938.534110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.534110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.041712 (E_RNA) where: Base-Base interactions energy: -1335.136 where: short stacking energy: -530.052 Base-Backbone interact. energy: 4.377 local terms energy: -634.282584 where: bonds (distance) C4'-P energy: -161.285 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -130.149 flat angles P-C4'-P energy: -82.626 tors. eta vs tors. theta energy: -133.752 Dist. restrs. and SS energy: 26.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3244.933789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.933789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3250.369471 (E_RNA) where: Base-Base interactions energy: -2248.780 where: short stacking energy: -916.558 Base-Backbone interact. energy: -4.199 local terms energy: -997.391107 where: bonds (distance) C4'-P energy: -184.244 bonds (distance) P-C4' energy: -190.254 flat angles C4'-P-C4' energy: -198.583 flat angles P-C4'-P energy: -137.148 tors. eta vs tors. theta energy: -287.162 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -3153.167807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.167807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.638471 (E_RNA) where: Base-Base interactions energy: -2157.619 where: short stacking energy: -893.416 Base-Backbone interact. energy: -6.523 local terms energy: -992.496462 where: bonds (distance) C4'-P energy: -170.169 bonds (distance) P-C4' energy: -189.120 flat angles C4'-P-C4' energy: -205.257 flat angles P-C4'-P energy: -152.031 tors. eta vs tors. theta energy: -275.920 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -3029.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.767645 (E_RNA) where: Base-Base interactions energy: -2085.822 where: short stacking energy: -836.752 Base-Backbone interact. energy: -1.585 local terms energy: -947.360565 where: bonds (distance) C4'-P energy: -158.036 bonds (distance) P-C4' energy: -166.043 flat angles C4'-P-C4' energy: -205.006 flat angles P-C4'-P energy: -146.471 tors. eta vs tors. theta energy: -271.805 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2871.050114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.050114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.908563 (E_RNA) where: Base-Base interactions energy: -1978.996 where: short stacking energy: -822.387 Base-Backbone interact. energy: 4.186 local terms energy: -901.099006 where: bonds (distance) C4'-P energy: -166.166 bonds (distance) P-C4' energy: -158.102 flat angles C4'-P-C4' energy: -191.893 flat angles P-C4'-P energy: -133.233 tors. eta vs tors. theta energy: -251.705 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2777.885622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.885622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.060802 (E_RNA) where: Base-Base interactions energy: -1916.542 where: short stacking energy: -813.511 Base-Backbone interact. energy: 1.510 local terms energy: -868.029069 where: bonds (distance) C4'-P energy: -148.371 bonds (distance) P-C4' energy: -161.035 flat angles C4'-P-C4' energy: -188.712 flat angles P-C4'-P energy: -119.897 tors. eta vs tors. theta energy: -250.014 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2699.763812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.763812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.521575 (E_RNA) where: Base-Base interactions energy: -1862.767 where: short stacking energy: -763.930 Base-Backbone interact. energy: -1.637 local terms energy: -845.118324 where: bonds (distance) C4'-P energy: -150.410 bonds (distance) P-C4' energy: -150.558 flat angles C4'-P-C4' energy: -176.684 flat angles P-C4'-P energy: -131.395 tors. eta vs tors. theta energy: -236.071 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2536.986766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.986766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.964623 (E_RNA) where: Base-Base interactions energy: -1718.558 where: short stacking energy: -709.296 Base-Backbone interact. energy: 2.031 local terms energy: -824.437873 where: bonds (distance) C4'-P energy: -142.128 bonds (distance) P-C4' energy: -158.994 flat angles C4'-P-C4' energy: -201.556 flat angles P-C4'-P energy: -104.863 tors. eta vs tors. theta energy: -216.897 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2335.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.847560 (E_RNA) where: Base-Base interactions energy: -1584.435 where: short stacking energy: -646.625 Base-Backbone interact. energy: -1.857 local terms energy: -762.555103 where: bonds (distance) C4'-P energy: -126.541 bonds (distance) P-C4' energy: -154.545 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -111.595 tors. eta vs tors. theta energy: -205.566 Dist. restrs. and SS energy: 13.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2156.304337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.304337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.664065 (E_RNA) where: Base-Base interactions energy: -1477.665 where: short stacking energy: -572.974 Base-Backbone interact. energy: -4.959 local terms energy: -685.040562 where: bonds (distance) C4'-P energy: -123.108 bonds (distance) P-C4' energy: -142.237 flat angles C4'-P-C4' energy: -162.259 flat angles P-C4'-P energy: -91.240 tors. eta vs tors. theta energy: -166.197 Dist. restrs. and SS energy: 11.360 (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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -2013.416483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.416483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.442635 (E_RNA) where: Base-Base interactions energy: -1337.410 where: short stacking energy: -522.423 Base-Backbone interact. energy: 1.241 local terms energy: -702.273518 where: bonds (distance) C4'-P energy: -132.218 bonds (distance) P-C4' energy: -160.584 flat angles C4'-P-C4' energy: -174.893 flat angles P-C4'-P energy: -89.725 tors. eta vs tors. theta energy: -144.855 Dist. restrs. and SS energy: 25.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)