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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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/SAMD12-AS1-2ad83656/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAMD12-AS1-2ad83656/inputs/seq.fa: 1 curr_seq: _AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUUUGUGUUCCAAGGUAAGAUAACCUGAAAUGAAAAACUCAGGAUCCCUCACGAACAGCCUGACCCUGCUUUCAACCAGGAAGUUCAAGGGAGGCAGGACUUUACGGUCAAAACUGCAAAGCCGAAGCUCAAGACUGUAAGAAGAAAGUGAUCUUCAAAGAAAAGGAUUCACCCAAAUCGAAGAGGAUAUCGUUUCGCAUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUA 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 280 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: 1405 n_atoms_counter: 1405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((.....(((...(((..(((((..........)))))))))))))))))).((((..((((((((((.....))))))...))))))))((((((((((((((......((.........))....)))))))....(((((..((((((...((...((......))...))...))))))..).))))......(((((....)))))................)))))))............((((.((..((....))..))))))..._ nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 20, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 15, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 14, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 13, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 7, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 6, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 5, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 4, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 3, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 2, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 1, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 67, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 66, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 65, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 64, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 61, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 60, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 59, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 58, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 117, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 116, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 109, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 108, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 107, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 106, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 105, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 104, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 103, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 166, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 165, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 161, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 156, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 155, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 154, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 153, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 152, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 151, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 151, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 148, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 147, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 146, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 145, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 144, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 203, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 203, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 102, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 101, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 100, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 99, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 98, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 97, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 96, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 262, chain1: 0, <---> nucl2: 267, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 262, chainIndex_2: 0, nuclIndex_2: 267 nucl1: 261, chain1: 0, <---> nucl2: 268, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 261, chainIndex_2: 0, nuclIndex_2: 268 nucl1: 258, chain1: 0, <---> nucl2: 271, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 258, chainIndex_2: 0, nuclIndex_2: 271 nucl1: 257, chain1: 0, <---> nucl2: 272, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 257, chainIndex_2: 0, nuclIndex_2: 272 nucl1: 255, chain1: 0, <---> nucl2: 273, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 255, chainIndex_2: 0, nuclIndex_2: 273 nucl1: 254, chain1: 0, <---> nucl2: 274, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 274 nucl1: 253, chain1: 0, <---> nucl2: 275, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 275 nucl1: 252, chain1: 0, <---> nucl2: 276, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 276 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 280.000000 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: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. 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: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 8321.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8321.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.149717 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.000 local terms energy: -1089.648986 where: bonds (distance) C4'-P energy: -272.042 bonds (distance) P-C4' energy: -251.397 flat angles C4'-P-C4' energy: -205.583 flat angles P-C4'-P energy: -235.165 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 9442.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -267.573885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.550618 (E_RNA) where: Base-Base interactions energy: -861.569 where: short stacking energy: -476.512 Base-Backbone interact. energy: -0.060 local terms energy: -673.922023 where: bonds (distance) C4'-P energy: -171.603 bonds (distance) P-C4' energy: -184.976 flat angles C4'-P-C4' energy: -145.390 flat angles P-C4'-P energy: -84.958 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: 1267.977 (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: 2 Temperature: 0.950000 Total energy: -315.371611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.371611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.247612 (E_RNA) where: Base-Base interactions energy: -839.397 where: short stacking energy: -447.132 Base-Backbone interact. energy: 0.002 local terms energy: -671.853288 where: bonds (distance) C4'-P energy: -165.850 bonds (distance) P-C4' energy: -172.000 flat angles C4'-P-C4' energy: -155.333 flat angles P-C4'-P energy: -81.313 tors. eta vs tors. theta energy: -97.357 Dist. restrs. and SS energy: 1195.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -126.339860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.339860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.192851 (E_RNA) where: Base-Base interactions energy: -826.632 where: short stacking energy: -403.067 Base-Backbone interact. energy: 0.737 local terms energy: -602.297163 where: bonds (distance) C4'-P energy: -145.956 bonds (distance) P-C4' energy: -160.059 flat angles C4'-P-C4' energy: -124.740 flat angles P-C4'-P energy: -80.035 tors. eta vs tors. theta energy: -91.506 Dist. restrs. and SS energy: 1301.853 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -399.451790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.451790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.743829 (E_RNA) where: Base-Base interactions energy: -743.169 where: short stacking energy: -345.029 Base-Backbone interact. energy: -1.764 local terms energy: -559.811400 where: bonds (distance) C4'-P energy: -121.531 bonds (distance) P-C4' energy: -168.247 flat angles C4'-P-C4' energy: -126.989 flat angles P-C4'-P energy: -66.996 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: 905.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -459.550259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.550259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.397315 (E_RNA) where: Base-Base interactions energy: -701.915 where: short stacking energy: -326.761 Base-Backbone interact. energy: 1.035 local terms energy: -576.517300 where: bonds (distance) C4'-P energy: -137.739 bonds (distance) P-C4' energy: -172.445 flat angles C4'-P-C4' energy: -108.064 flat angles P-C4'-P energy: -81.085 tors. eta vs tors. theta energy: -77.184 Dist. restrs. and SS energy: 817.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -437.757860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.757860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.304636 (E_RNA) where: Base-Base interactions energy: -684.939 where: short stacking energy: -348.232 Base-Backbone interact. energy: 0.323 local terms energy: -548.688821 where: bonds (distance) C4'-P energy: -130.486 bonds (distance) P-C4' energy: -163.778 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -73.823 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 795.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -370.327071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.224904 (E_RNA) where: Base-Base interactions energy: -736.662 where: short stacking energy: -322.847 Base-Backbone interact. energy: 1.908 local terms energy: -510.470581 where: bonds (distance) C4'-P energy: -131.644 bonds (distance) P-C4' energy: -152.188 flat angles C4'-P-C4' energy: -90.666 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: 874.898 (S_DIST_RNA) chem. 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: -308.117409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.117409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.262692 (E_RNA) where: Base-Base interactions energy: -591.600 where: short stacking energy: -290.863 Base-Backbone interact. energy: -0.993 local terms energy: -440.670082 where: bonds (distance) C4'-P energy: -128.692 bonds (distance) P-C4' energy: -160.381 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 725.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -593.239974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.737098 (E_RNA) where: Base-Base interactions energy: -592.703 where: short stacking energy: -271.290 Base-Backbone interact. energy: -3.746 local terms energy: -486.287650 where: bonds (distance) C4'-P energy: -133.052 bonds (distance) P-C4' energy: -150.290 flat angles C4'-P-C4' energy: -112.908 flat angles P-C4'-P energy: -70.680 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 489.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -365.445415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.382190 (E_RNA) where: Base-Base interactions energy: -518.345 where: short stacking energy: -253.221 Base-Backbone interact. energy: -4.139 local terms energy: -373.898032 where: bonds (distance) C4'-P energy: -130.413 bonds (distance) P-C4' energy: -125.173 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 530.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1375.789865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.789865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.597601 (E_RNA) where: Base-Base interactions energy: -1111.095 where: short stacking energy: -519.117 Base-Backbone interact. energy: -0.454 local terms energy: -671.048557 where: bonds (distance) C4'-P energy: -148.022 bonds (distance) P-C4' energy: -176.425 flat angles C4'-P-C4' energy: -159.315 flat angles P-C4'-P energy: -83.345 tors. eta vs tors. theta energy: -103.941 Dist. restrs. and SS energy: 406.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1526.915615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.915615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.311300 (E_RNA) where: Base-Base interactions energy: -1153.825 where: short stacking energy: -590.126 Base-Backbone interact. energy: -1.587 local terms energy: -720.899913 where: bonds (distance) C4'-P energy: -150.598 bonds (distance) P-C4' energy: -178.487 flat angles C4'-P-C4' energy: -163.399 flat angles P-C4'-P energy: -93.436 tors. eta vs tors. theta energy: -134.979 Dist. restrs. and SS energy: 349.396 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1156.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.159229 (E_RNA) where: Base-Base interactions energy: -994.346 where: short stacking energy: -510.352 Base-Backbone interact. energy: -3.021 local terms energy: -704.792317 where: bonds (distance) C4'-P energy: -166.379 bonds (distance) P-C4' energy: -154.501 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -105.173 tors. eta vs tors. theta energy: -129.483 Dist. restrs. and SS energy: 545.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1326.181497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.181497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.359110 (E_RNA) where: Base-Base interactions energy: -997.324 where: short stacking energy: -472.877 Base-Backbone interact. energy: 2.896 local terms energy: -617.930454 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -164.345 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -95.747 Dist. restrs. and SS energy: 286.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1259.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.724587 (E_RNA) where: Base-Base interactions energy: -869.812 where: short stacking energy: -422.571 Base-Backbone interact. energy: 1.507 local terms energy: -645.420159 where: bonds (distance) C4'-P energy: -169.618 bonds (distance) P-C4' energy: -168.549 flat angles C4'-P-C4' energy: -137.251 flat angles P-C4'-P energy: -76.528 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 254.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1295.311788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.311788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.633759 (E_RNA) where: Base-Base interactions energy: -892.555 where: short stacking energy: -414.740 Base-Backbone interact. energy: -2.715 local terms energy: -595.363615 where: bonds (distance) C4'-P energy: -153.476 bonds (distance) P-C4' energy: -154.552 flat angles C4'-P-C4' energy: -139.747 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -85.507 Dist. restrs. and SS energy: 195.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1246.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.886266 (E_RNA) where: Base-Base interactions energy: -929.585 where: short stacking energy: -384.166 Base-Backbone interact. energy: 2.108 local terms energy: -587.409109 where: bonds (distance) C4'-P energy: -162.915 bonds (distance) P-C4' energy: -177.196 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 268.692 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1247.102861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.102861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.053777 (E_RNA) where: Base-Base interactions energy: -837.642 where: short stacking energy: -358.642 Base-Backbone interact. energy: -1.929 local terms energy: -546.483488 where: bonds (distance) C4'-P energy: -136.271 bonds (distance) P-C4' energy: -148.349 flat angles C4'-P-C4' energy: -146.869 flat angles P-C4'-P energy: -70.909 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 138.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1057.159944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.159944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.231389 (E_RNA) where: Base-Base interactions energy: -741.836 where: short stacking energy: -335.809 Base-Backbone interact. energy: 2.232 local terms energy: -523.628086 where: bonds (distance) C4'-P energy: -138.255 bonds (distance) P-C4' energy: -128.988 flat angles C4'-P-C4' energy: -147.579 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 206.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1065.198148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.198148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.637026 (E_RNA) where: Base-Base interactions energy: -738.648 where: short stacking energy: -291.418 Base-Backbone interact. energy: 9.539 local terms energy: -492.527689 where: bonds (distance) C4'-P energy: -142.218 bonds (distance) P-C4' energy: -127.449 flat angles C4'-P-C4' energy: -115.357 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 156.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1918.488373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.488373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.713502 (E_RNA) where: Base-Base interactions energy: -1371.523 where: short stacking energy: -641.723 Base-Backbone interact. energy: -3.572 local terms energy: -754.618400 where: bonds (distance) C4'-P energy: -168.742 bonds (distance) P-C4' energy: -161.671 flat angles C4'-P-C4' energy: -171.679 flat angles P-C4'-P energy: -98.139 tors. eta vs tors. theta energy: -154.388 Dist. restrs. and SS energy: 211.225 (S_DIST_RNA) chem. 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: -1717.474570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.474570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.407325 (E_RNA) where: Base-Base interactions energy: -1189.765 where: short stacking energy: -549.188 Base-Backbone interact. energy: -2.384 local terms energy: -709.258097 where: bonds (distance) C4'-P energy: -161.166 bonds (distance) P-C4' energy: -162.908 flat angles C4'-P-C4' energy: -170.738 flat angles P-C4'-P energy: -89.580 tors. eta vs tors. theta energy: -124.867 Dist. restrs. and SS energy: 183.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1763.054394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.054394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.875838 (E_RNA) where: Base-Base interactions energy: -1263.091 where: short stacking energy: -544.040 Base-Backbone interact. energy: -1.967 local terms energy: -681.817820 where: bonds (distance) C4'-P energy: -146.868 bonds (distance) P-C4' energy: -152.690 flat angles C4'-P-C4' energy: -168.514 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -133.181 Dist. restrs. and SS energy: 183.821 (S_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: 4 Temperature: 1.050000 Total energy: -1457.928127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.928127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.351137 (E_RNA) where: Base-Base interactions energy: -1049.366 where: short stacking energy: -507.489 Base-Backbone interact. energy: 0.162 local terms energy: -661.147220 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -144.603 flat angles C4'-P-C4' energy: -151.458 flat angles P-C4'-P energy: -83.277 tors. eta vs tors. theta energy: -127.132 Dist. restrs. and SS energy: 252.423 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1573.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.929595 (E_RNA) where: Base-Base interactions energy: -1113.431 where: short stacking energy: -478.412 Base-Backbone interact. energy: 1.505 local terms energy: -603.003324 where: bonds (distance) C4'-P energy: -144.582 bonds (distance) P-C4' energy: -147.119 flat angles C4'-P-C4' energy: -135.955 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -88.244 Dist. restrs. and SS energy: 141.546 (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: 4 Temperature: 1.150000 Total energy: -1305.092120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.092120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.455246 (E_RNA) where: Base-Base interactions energy: -887.190 where: short stacking energy: -435.712 Base-Backbone interact. energy: -1.925 local terms energy: -591.339860 where: bonds (distance) C4'-P energy: -141.413 bonds (distance) P-C4' energy: -143.968 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -72.962 tors. eta vs tors. theta energy: -99.622 Dist. restrs. and SS energy: 175.363 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1517.452174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.452174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.664279 (E_RNA) where: Base-Base interactions energy: -1011.223 where: short stacking energy: -426.374 Base-Backbone interact. energy: -3.553 local terms energy: -575.887646 where: bonds (distance) C4'-P energy: -127.516 bonds (distance) P-C4' energy: -133.500 flat angles C4'-P-C4' energy: -148.751 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -102.495 Dist. restrs. and SS energy: 73.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1385.596517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.596517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.302253 (E_RNA) where: Base-Base interactions energy: -999.767 where: short stacking energy: -431.296 Base-Backbone interact. energy: 0.992 local terms energy: -575.526895 where: bonds (distance) C4'-P energy: -139.367 bonds (distance) P-C4' energy: -146.821 flat angles C4'-P-C4' energy: -118.403 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -97.168 Dist. restrs. and SS energy: 188.706 (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: 4 Temperature: 1.300000 Total energy: -1189.491306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.491306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.525035 (E_RNA) where: Base-Base interactions energy: -813.023 where: short stacking energy: -329.566 Base-Backbone interact. energy: 1.750 local terms energy: -512.252365 where: bonds (distance) C4'-P energy: -121.578 bonds (distance) P-C4' energy: -145.129 flat angles C4'-P-C4' energy: -123.349 flat angles P-C4'-P energy: -61.984 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 134.034 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1376.652994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.123647 (E_RNA) where: Base-Base interactions energy: -969.187 where: short stacking energy: -429.320 Base-Backbone interact. energy: -0.540 local terms energy: -543.396557 where: bonds (distance) C4'-P energy: -139.198 bonds (distance) P-C4' energy: -145.882 flat angles C4'-P-C4' energy: -119.018 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -95.531 Dist. restrs. and SS energy: 136.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2023.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.532610 (E_RNA) where: Base-Base interactions energy: -1368.619 where: short stacking energy: -640.905 Base-Backbone interact. energy: -2.489 local terms energy: -822.424046 where: bonds (distance) C4'-P energy: -175.382 bonds (distance) P-C4' energy: -173.560 flat angles C4'-P-C4' energy: -189.041 flat angles P-C4'-P energy: -117.216 tors. eta vs tors. theta energy: -167.224 Dist. restrs. and SS energy: 169.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1904.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.819865 (E_RNA) where: Base-Base interactions energy: -1334.661 where: short stacking energy: -565.677 Base-Backbone interact. energy: -2.284 local terms energy: -743.874588 where: bonds (distance) C4'-P energy: -169.557 bonds (distance) P-C4' energy: -180.967 flat angles C4'-P-C4' energy: -146.245 flat angles P-C4'-P energy: -110.105 tors. eta vs tors. theta energy: -137.000 Dist. restrs. and SS energy: 176.559 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1814.990168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.990168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.277370 (E_RNA) where: Base-Base interactions energy: -1237.073 where: short stacking energy: -557.911 Base-Backbone interact. energy: -1.433 local terms energy: -723.771215 where: bonds (distance) C4'-P energy: -144.356 bonds (distance) P-C4' energy: -174.034 flat angles C4'-P-C4' energy: -172.454 flat angles P-C4'-P energy: -95.853 tors. eta vs tors. theta energy: -137.074 Dist. restrs. and SS energy: 147.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1713.402003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.402003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.697689 (E_RNA) where: Base-Base interactions energy: -1142.227 where: short stacking energy: -492.370 Base-Backbone interact. energy: -0.167 local terms energy: -689.303853 where: bonds (distance) C4'-P energy: -183.536 bonds (distance) P-C4' energy: -146.382 flat angles C4'-P-C4' energy: -150.247 flat angles P-C4'-P energy: -99.484 tors. eta vs tors. theta energy: -109.654 Dist. restrs. and SS energy: 118.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1611.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.716136 (E_RNA) where: Base-Base interactions energy: -1122.071 where: short stacking energy: -511.381 Base-Backbone interact. energy: 2.109 local terms energy: -642.754784 where: bonds (distance) C4'-P energy: -129.193 bonds (distance) P-C4' energy: -159.708 flat angles C4'-P-C4' energy: -151.779 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -123.097 Dist. restrs. and SS energy: 151.541 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1698.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.596901 (E_RNA) where: Base-Base interactions energy: -1112.287 where: short stacking energy: -482.856 Base-Backbone interact. energy: -0.639 local terms energy: -665.670877 where: bonds (distance) C4'-P energy: -149.072 bonds (distance) P-C4' energy: -163.992 flat angles C4'-P-C4' energy: -143.562 flat angles P-C4'-P energy: -93.190 tors. eta vs tors. theta energy: -115.854 Dist. restrs. and SS energy: 80.528 (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: 5 Temperature: 1.200000 Total energy: -1340.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.948628 (E_RNA) where: Base-Base interactions energy: -897.627 where: short stacking energy: -373.054 Base-Backbone interact. energy: -2.463 local terms energy: -576.859156 where: bonds (distance) C4'-P energy: -146.350 bonds (distance) P-C4' energy: -148.553 flat angles C4'-P-C4' energy: -134.298 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -91.774 Dist. restrs. and SS energy: 136.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1484.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.985342 (E_RNA) where: Base-Base interactions energy: -1101.706 where: short stacking energy: -458.002 Base-Backbone interact. energy: 1.730 local terms energy: -586.009104 where: bonds (distance) C4'-P energy: -137.444 bonds (distance) P-C4' energy: -145.405 flat angles C4'-P-C4' energy: -136.781 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -113.380 Dist. restrs. and SS energy: 201.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1327.892931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.892931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.510500 (E_RNA) where: Base-Base interactions energy: -939.666 where: short stacking energy: -376.207 Base-Backbone interact. energy: -0.663 local terms energy: -491.181945 where: bonds (distance) C4'-P energy: -108.727 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -122.612 flat angles P-C4'-P energy: -67.940 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 103.618 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1389.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.178742 (E_RNA) where: Base-Base interactions energy: -988.256 where: short stacking energy: -401.351 Base-Backbone interact. energy: 8.049 local terms energy: -533.972175 where: bonds (distance) C4'-P energy: -135.167 bonds (distance) P-C4' energy: -119.435 flat angles C4'-P-C4' energy: -142.209 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -76.835 Dist. restrs. and SS energy: 124.451 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2167.831376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.831376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.050152 (E_RNA) where: Base-Base interactions energy: -1508.793 where: short stacking energy: -687.131 Base-Backbone interact. energy: 1.521 local terms energy: -807.777648 where: bonds (distance) C4'-P energy: -167.151 bonds (distance) P-C4' energy: -164.616 flat angles C4'-P-C4' energy: -181.437 flat angles P-C4'-P energy: -116.569 tors. eta vs tors. theta energy: -178.005 Dist. restrs. and SS energy: 147.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2004.403692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.403692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.503405 (E_RNA) where: Base-Base interactions energy: -1399.849 where: short stacking energy: -591.516 Base-Backbone interact. energy: -1.627 local terms energy: -755.026714 where: bonds (distance) C4'-P energy: -179.213 bonds (distance) P-C4' energy: -154.382 flat angles C4'-P-C4' energy: -167.423 flat angles P-C4'-P energy: -107.527 tors. eta vs tors. theta energy: -146.481 Dist. restrs. and SS energy: 152.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1904.014153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.014153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.475887 (E_RNA) where: Base-Base interactions energy: -1311.555 where: short stacking energy: -555.802 Base-Backbone interact. energy: 1.292 local terms energy: -732.212825 where: bonds (distance) C4'-P energy: -135.546 bonds (distance) P-C4' energy: -166.006 flat angles C4'-P-C4' energy: -185.047 flat angles P-C4'-P energy: -102.088 tors. eta vs tors. theta energy: -143.526 Dist. restrs. and SS energy: 138.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1864.355554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.355554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.073884 (E_RNA) where: Base-Base interactions energy: -1257.442 where: short stacking energy: -556.159 Base-Backbone interact. energy: -1.419 local terms energy: -705.212771 where: bonds (distance) C4'-P energy: -148.605 bonds (distance) P-C4' energy: -163.621 flat angles C4'-P-C4' energy: -167.950 flat angles P-C4'-P energy: -96.770 tors. eta vs tors. theta energy: -128.267 Dist. restrs. and SS energy: 99.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1889.041152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.142777 (E_RNA) where: Base-Base interactions energy: -1258.265 where: short stacking energy: -546.239 Base-Backbone interact. energy: -2.093 local terms energy: -691.784579 where: bonds (distance) C4'-P energy: -149.930 bonds (distance) P-C4' energy: -153.954 flat angles C4'-P-C4' energy: -164.937 flat angles P-C4'-P energy: -103.599 tors. eta vs tors. theta energy: -119.365 Dist. restrs. and SS energy: 63.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1598.502468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.502468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.788873 (E_RNA) where: Base-Base interactions energy: -1106.301 where: short stacking energy: -468.112 Base-Backbone interact. energy: -1.595 local terms energy: -615.892951 where: bonds (distance) C4'-P energy: -135.551 bonds (distance) P-C4' energy: -151.699 flat angles C4'-P-C4' energy: -139.804 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -122.715 Dist. restrs. and SS energy: 125.286 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1652.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.138345 (E_RNA) where: Base-Base interactions energy: -1182.417 where: short stacking energy: -519.089 Base-Backbone interact. energy: 2.042 local terms energy: -643.763733 where: bonds (distance) C4'-P energy: -124.836 bonds (distance) P-C4' energy: -155.535 flat angles C4'-P-C4' energy: -156.296 flat angles P-C4'-P energy: -80.896 tors. eta vs tors. theta energy: -126.201 Dist. restrs. and SS energy: 171.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1320.064829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.064829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.361040 (E_RNA) where: Base-Base interactions energy: -903.426 where: short stacking energy: -395.417 Base-Backbone interact. energy: -1.026 local terms energy: -558.908994 where: bonds (distance) C4'-P energy: -141.367 bonds (distance) P-C4' energy: -140.369 flat angles C4'-P-C4' energy: -135.735 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 143.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1575.385824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.385824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.713048 (E_RNA) where: Base-Base interactions energy: -1077.457 where: short stacking energy: -430.824 Base-Backbone interact. energy: -1.208 local terms energy: -577.048701 where: bonds (distance) C4'-P energy: -137.749 bonds (distance) P-C4' energy: -153.824 flat angles C4'-P-C4' energy: -136.459 flat angles P-C4'-P energy: -73.303 tors. eta vs tors. theta energy: -75.713 Dist. restrs. and SS energy: 80.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1363.068543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.458952 (E_RNA) where: Base-Base interactions energy: -892.034 where: short stacking energy: -381.467 Base-Backbone interact. energy: -3.864 local terms energy: -566.560597 where: bonds (distance) C4'-P energy: -128.991 bonds (distance) P-C4' energy: -149.453 flat angles C4'-P-C4' energy: -141.363 flat angles P-C4'-P energy: -75.775 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 99.390 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2244.478649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.478649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.329311 (E_RNA) where: Base-Base interactions energy: -1552.176 where: short stacking energy: -720.487 Base-Backbone interact. energy: -0.575 local terms energy: -803.579046 where: bonds (distance) C4'-P energy: -169.174 bonds (distance) P-C4' energy: -163.003 flat angles C4'-P-C4' energy: -174.177 flat angles P-C4'-P energy: -106.101 tors. eta vs tors. theta energy: -191.123 Dist. restrs. and SS energy: 111.851 (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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2081.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.762684 (E_RNA) where: Base-Base interactions energy: -1451.243 where: short stacking energy: -619.996 Base-Backbone interact. energy: -0.626 local terms energy: -755.894108 where: bonds (distance) C4'-P energy: -168.106 bonds (distance) P-C4' energy: -175.723 flat angles C4'-P-C4' energy: -175.720 flat angles P-C4'-P energy: -93.697 tors. eta vs tors. theta energy: -142.648 Dist. restrs. and SS energy: 126.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2017.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.875956 (E_RNA) where: Base-Base interactions energy: -1404.231 where: short stacking energy: -563.093 Base-Backbone interact. energy: -1.099 local terms energy: -726.546102 where: bonds (distance) C4'-P energy: -161.498 bonds (distance) P-C4' energy: -159.973 flat angles C4'-P-C4' energy: -175.437 flat angles P-C4'-P energy: -90.397 tors. eta vs tors. theta energy: -139.241 Dist. restrs. and SS energy: 114.612 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2072.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.527541 (E_RNA) where: Base-Base interactions energy: -1381.296 where: short stacking energy: -603.397 Base-Backbone interact. energy: -1.544 local terms energy: -742.686971 where: bonds (distance) C4'-P energy: -167.627 bonds (distance) P-C4' energy: -164.279 flat angles C4'-P-C4' energy: -171.128 flat angles P-C4'-P energy: -97.692 tors. eta vs tors. theta energy: -141.961 Dist. restrs. and SS energy: 53.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1881.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.179341 (E_RNA) where: Base-Base interactions energy: -1285.826 where: short stacking energy: -563.036 Base-Backbone interact. energy: 0.427 local terms energy: -686.780015 where: bonds (distance) C4'-P energy: -137.364 bonds (distance) P-C4' energy: -131.695 flat angles C4'-P-C4' energy: -167.226 flat angles P-C4'-P energy: -99.180 tors. eta vs tors. theta energy: -151.315 Dist. restrs. and SS energy: 90.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1823.921078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.921078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.672362 (E_RNA) where: Base-Base interactions energy: -1280.166 where: short stacking energy: -560.424 Base-Backbone interact. energy: -2.330 local terms energy: -678.176835 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -136.354 flat angles C4'-P-C4' energy: -161.705 flat angles P-C4'-P energy: -94.852 tors. eta vs tors. theta energy: -137.157 Dist. restrs. and SS energy: 136.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1517.072953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.072953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.278296 (E_RNA) where: Base-Base interactions energy: -1036.090 where: short stacking energy: -459.229 Base-Backbone interact. energy: 4.507 local terms energy: -613.695372 where: bonds (distance) C4'-P energy: -158.250 bonds (distance) P-C4' energy: -154.679 flat angles C4'-P-C4' energy: -138.082 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: 128.205 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1715.781841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.781841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.250118 (E_RNA) where: Base-Base interactions energy: -1184.454 where: short stacking energy: -505.378 Base-Backbone interact. energy: 2.920 local terms energy: -602.715608 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -118.560 flat angles C4'-P-C4' energy: -141.410 flat angles P-C4'-P energy: -85.210 tors. eta vs tors. theta energy: -119.096 Dist. restrs. and SS energy: 68.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1408.328331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.328331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.413527 (E_RNA) where: Base-Base interactions energy: -979.124 where: short stacking energy: -406.916 Base-Backbone interact. energy: -3.478 local terms energy: -545.812109 where: bonds (distance) C4'-P energy: -130.914 bonds (distance) P-C4' energy: -152.444 flat angles C4'-P-C4' energy: -111.558 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -111.145 Dist. restrs. and SS energy: 120.085 (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: 7 Temperature: 1.350000 Total energy: -1446.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.579387 (E_RNA) where: Base-Base interactions energy: -946.349 where: short stacking energy: -393.844 Base-Backbone interact. energy: 2.361 local terms energy: -580.591268 where: bonds (distance) C4'-P energy: -129.474 bonds (distance) P-C4' energy: -141.367 flat angles C4'-P-C4' energy: -135.213 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -89.494 Dist. restrs. and SS energy: 78.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2288.012788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.012788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.561650 (E_RNA) where: Base-Base interactions energy: -1565.934 where: short stacking energy: -711.213 Base-Backbone interact. energy: -0.282 local terms energy: -846.345313 where: bonds (distance) C4'-P energy: -174.264 bonds (distance) P-C4' energy: -175.705 flat angles C4'-P-C4' energy: -177.658 flat angles P-C4'-P energy: -113.393 tors. eta vs tors. theta energy: -205.325 Dist. restrs. and SS energy: 124.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2183.212777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.212777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.004585 (E_RNA) where: Base-Base interactions energy: -1522.289 where: short stacking energy: -635.403 Base-Backbone interact. energy: -3.070 local terms energy: -780.645203 where: bonds (distance) C4'-P energy: -163.780 bonds (distance) P-C4' energy: -155.629 flat angles C4'-P-C4' energy: -181.390 flat angles P-C4'-P energy: -105.312 tors. eta vs tors. theta energy: -174.534 Dist. restrs. and SS energy: 122.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2227.310954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.310954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.187225 (E_RNA) where: Base-Base interactions energy: -1501.274 where: short stacking energy: -630.038 Base-Backbone interact. energy: 7.744 local terms energy: -783.657866 where: bonds (distance) C4'-P energy: -144.053 bonds (distance) P-C4' energy: -172.564 flat angles C4'-P-C4' energy: -183.915 flat angles P-C4'-P energy: -114.075 tors. eta vs tors. theta energy: -169.050 Dist. restrs. and SS energy: 49.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1962.520263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.520263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.265629 (E_RNA) where: Base-Base interactions energy: -1346.300 where: short stacking energy: -577.940 Base-Backbone interact. energy: -2.752 local terms energy: -729.214048 where: bonds (distance) C4'-P energy: -174.009 bonds (distance) P-C4' energy: -162.829 flat angles C4'-P-C4' energy: -147.637 flat angles P-C4'-P energy: -92.933 tors. eta vs tors. theta energy: -151.806 Dist. restrs. and SS energy: 115.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1907.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.824454 (E_RNA) where: Base-Base interactions energy: -1269.314 where: short stacking energy: -581.726 Base-Backbone interact. energy: -2.725 local terms energy: -724.785630 where: bonds (distance) C4'-P energy: -160.755 bonds (distance) P-C4' energy: -175.394 flat angles C4'-P-C4' energy: -129.797 flat angles P-C4'-P energy: -103.420 tors. eta vs tors. theta energy: -155.419 Dist. restrs. and SS energy: 89.436 (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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1877.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.486513 (E_RNA) where: Base-Base interactions energy: -1320.980 where: short stacking energy: -547.969 Base-Backbone interact. energy: -3.414 local terms energy: -688.092805 where: bonds (distance) C4'-P energy: -136.578 bonds (distance) P-C4' energy: -162.489 flat angles C4'-P-C4' energy: -161.972 flat angles P-C4'-P energy: -97.558 tors. eta vs tors. theta energy: -129.496 Dist. restrs. and SS energy: 135.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1835.742440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.742440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.177877 (E_RNA) where: Base-Base interactions energy: -1221.982 where: short stacking energy: -491.435 Base-Backbone interact. energy: 3.002 local terms energy: -678.197835 where: bonds (distance) C4'-P energy: -155.843 bonds (distance) P-C4' energy: -157.432 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -101.558 tors. eta vs tors. theta energy: -126.864 Dist. restrs. and SS energy: 61.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1608.585471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.585471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.941432 (E_RNA) where: Base-Base interactions energy: -1119.415 where: short stacking energy: -505.874 Base-Backbone interact. energy: 1.438 local terms energy: -628.964640 where: bonds (distance) C4'-P energy: -133.324 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -148.973 flat angles P-C4'-P energy: -82.183 tors. eta vs tors. theta energy: -122.659 Dist. restrs. and SS energy: 138.356 (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: 8 Temperature: 1.300000 Total energy: -1614.966332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.966332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.476877 (E_RNA) where: Base-Base interactions energy: -1067.744 where: short stacking energy: -475.090 Base-Backbone interact. energy: 3.449 local terms energy: -614.181245 where: bonds (distance) C4'-P energy: -131.916 bonds (distance) P-C4' energy: -147.590 flat angles C4'-P-C4' energy: -145.577 flat angles P-C4'-P energy: -80.279 tors. eta vs tors. theta energy: -108.819 Dist. restrs. and SS energy: 63.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1520.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.747519 (E_RNA) where: Base-Base interactions energy: -1031.936 where: short stacking energy: -442.774 Base-Backbone interact. energy: 1.003 local terms energy: -585.814803 where: bonds (distance) C4'-P energy: -138.550 bonds (distance) P-C4' energy: -138.709 flat angles C4'-P-C4' energy: -127.708 flat angles P-C4'-P energy: -83.569 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 95.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2362.437327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.437327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.911820 (E_RNA) where: Base-Base interactions energy: -1639.930 where: short stacking energy: -725.844 Base-Backbone interact. energy: -0.177 local terms energy: -842.804197 where: bonds (distance) C4'-P energy: -172.625 bonds (distance) P-C4' energy: -181.576 flat angles C4'-P-C4' energy: -180.619 flat angles P-C4'-P energy: -104.658 tors. eta vs tors. theta energy: -203.326 Dist. restrs. and SS energy: 120.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2332.068111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.068111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.188886 (E_RNA) where: Base-Base interactions energy: -1575.767 where: short stacking energy: -677.501 Base-Backbone interact. energy: 3.526 local terms energy: -804.947766 where: bonds (distance) C4'-P energy: -181.132 bonds (distance) P-C4' energy: -152.782 flat angles C4'-P-C4' energy: -165.129 flat angles P-C4'-P energy: -120.871 tors. eta vs tors. theta energy: -185.034 Dist. restrs. and SS energy: 45.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2075.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.498688 (E_RNA) where: Base-Base interactions energy: -1426.348 where: short stacking energy: -602.437 Base-Backbone interact. energy: -2.182 local terms energy: -764.969409 where: bonds (distance) C4'-P energy: -149.603 bonds (distance) P-C4' energy: -180.176 flat angles C4'-P-C4' energy: -165.722 flat angles P-C4'-P energy: -108.690 tors. eta vs tors. theta energy: -160.778 Dist. restrs. and SS energy: 118.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2080.359821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.359821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.610271 (E_RNA) where: Base-Base interactions energy: -1456.178 where: short stacking energy: -613.006 Base-Backbone interact. energy: -3.791 local terms energy: -726.641572 where: bonds (distance) C4'-P energy: -158.077 bonds (distance) P-C4' energy: -145.885 flat angles C4'-P-C4' energy: -175.635 flat angles P-C4'-P energy: -97.167 tors. eta vs tors. theta energy: -149.877 Dist. restrs. and SS energy: 106.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2019.361658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.361658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.259940 (E_RNA) where: Base-Base interactions energy: -1376.786 where: short stacking energy: -599.717 Base-Backbone interact. energy: -3.360 local terms energy: -718.113985 where: bonds (distance) C4'-P energy: -153.281 bonds (distance) P-C4' energy: -152.201 flat angles C4'-P-C4' energy: -158.032 flat angles P-C4'-P energy: -97.080 tors. eta vs tors. theta energy: -157.521 Dist. restrs. and SS energy: 78.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1926.959531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.959531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.191511 (E_RNA) where: Base-Base interactions energy: -1387.299 where: short stacking energy: -591.570 Base-Backbone interact. energy: -1.590 local terms energy: -689.302571 where: bonds (distance) C4'-P energy: -132.861 bonds (distance) P-C4' energy: -156.880 flat angles C4'-P-C4' energy: -158.603 flat angles P-C4'-P energy: -96.193 tors. eta vs tors. theta energy: -144.765 Dist. restrs. and SS energy: 151.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1890.922296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.922296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.310669 (E_RNA) where: Base-Base interactions energy: -1332.788 where: short stacking energy: -540.046 Base-Backbone interact. energy: -2.689 local terms energy: -618.833217 where: bonds (distance) C4'-P energy: -127.265 bonds (distance) P-C4' energy: -133.215 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -90.705 tors. eta vs tors. theta energy: -123.467 Dist. restrs. and SS energy: 63.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1775.506970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.506970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.423157 (E_RNA) where: Base-Base interactions energy: -1219.248 where: short stacking energy: -495.111 Base-Backbone interact. energy: -2.262 local terms energy: -613.913097 where: bonds (distance) C4'-P energy: -128.880 bonds (distance) P-C4' energy: -162.491 flat angles C4'-P-C4' energy: -126.643 flat angles P-C4'-P energy: -86.019 tors. eta vs tors. theta energy: -109.881 Dist. restrs. and SS energy: 59.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1545.990852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.990852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.505117 (E_RNA) where: Base-Base interactions energy: -1096.561 where: short stacking energy: -473.815 Base-Backbone interact. energy: 1.943 local terms energy: -577.886878 where: bonds (distance) C4'-P energy: -119.662 bonds (distance) P-C4' energy: -151.403 flat angles C4'-P-C4' energy: -140.377 flat angles P-C4'-P energy: -65.933 tors. eta vs tors. theta energy: -100.512 Dist. restrs. and SS energy: 126.514 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1595.185609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.185609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.682252 (E_RNA) where: Base-Base interactions energy: -1085.381 where: short stacking energy: -436.764 Base-Backbone interact. energy: 0.938 local terms energy: -591.238899 where: bonds (distance) C4'-P energy: -111.897 bonds (distance) P-C4' energy: -176.464 flat angles C4'-P-C4' energy: -131.282 flat angles P-C4'-P energy: -80.803 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: 80.497 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2392.217120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.217120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.440784 (E_RNA) where: Base-Base interactions energy: -1651.120 where: short stacking energy: -729.030 Base-Backbone interact. energy: -2.177 local terms energy: -855.143637 where: bonds (distance) C4'-P energy: -177.676 bonds (distance) P-C4' energy: -173.695 flat angles C4'-P-C4' energy: -186.271 flat angles P-C4'-P energy: -115.170 tors. eta vs tors. theta energy: -202.332 Dist. restrs. and SS energy: 116.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2375.568412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.568412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.199880 (E_RNA) where: Base-Base interactions energy: -1619.308 where: short stacking energy: -725.338 Base-Backbone interact. energy: 1.185 local terms energy: -809.076414 where: bonds (distance) C4'-P energy: -153.753 bonds (distance) P-C4' energy: -164.264 flat angles C4'-P-C4' energy: -181.033 flat angles P-C4'-P energy: -128.311 tors. eta vs tors. theta energy: -181.716 Dist. restrs. and SS energy: 51.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2250.399262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.399262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.309145 (E_RNA) where: Base-Base interactions energy: -1582.008 where: short stacking energy: -653.396 Base-Backbone interact. energy: -1.946 local terms energy: -760.354944 where: bonds (distance) C4'-P energy: -147.590 bonds (distance) P-C4' energy: -172.059 flat angles C4'-P-C4' energy: -172.118 flat angles P-C4'-P energy: -90.023 tors. eta vs tors. theta energy: -178.564 Dist. restrs. and SS energy: 93.910 (S_DIST_RNA) chem. 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: -2005.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.723086 (E_RNA) where: Base-Base interactions energy: -1411.754 where: short stacking energy: -583.656 Base-Backbone interact. energy: -1.422 local terms energy: -712.546627 where: bonds (distance) C4'-P energy: -142.419 bonds (distance) P-C4' energy: -149.391 flat angles C4'-P-C4' energy: -175.039 flat angles P-C4'-P energy: -97.389 tors. eta vs tors. theta energy: -148.308 Dist. restrs. and SS energy: 120.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2047.291974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.291974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.592921 (E_RNA) where: Base-Base interactions energy: -1409.735 where: short stacking energy: -609.612 Base-Backbone interact. energy: -1.041 local terms energy: -756.816746 where: bonds (distance) C4'-P energy: -152.138 bonds (distance) P-C4' energy: -177.045 flat angles C4'-P-C4' energy: -160.069 flat angles P-C4'-P energy: -108.136 tors. eta vs tors. theta energy: -159.430 Dist. restrs. and SS energy: 120.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1992.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.930325 (E_RNA) where: Base-Base interactions energy: -1372.093 where: short stacking energy: -547.870 Base-Backbone interact. energy: 2.938 local terms energy: -685.775649 where: bonds (distance) C4'-P energy: -142.008 bonds (distance) P-C4' energy: -160.541 flat angles C4'-P-C4' energy: -149.436 flat angles P-C4'-P energy: -81.441 tors. eta vs tors. theta energy: -152.350 Dist. restrs. and SS energy: 62.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1944.759088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.759088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.892340 (E_RNA) where: Base-Base interactions energy: -1326.064 where: short stacking energy: -544.707 Base-Backbone interact. energy: -1.163 local terms energy: -666.665885 where: bonds (distance) C4'-P energy: -129.367 bonds (distance) P-C4' energy: -136.473 flat angles C4'-P-C4' energy: -161.372 flat angles P-C4'-P energy: -98.737 tors. eta vs tors. theta energy: -140.717 Dist. restrs. and SS energy: 49.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1803.672243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.672243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.029317 (E_RNA) where: Base-Base interactions energy: -1229.277 where: short stacking energy: -520.917 Base-Backbone interact. energy: 0.393 local terms energy: -632.145780 where: bonds (distance) C4'-P energy: -136.677 bonds (distance) P-C4' energy: -130.324 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -96.483 tors. eta vs tors. theta energy: -119.155 Dist. restrs. and SS energy: 57.357 (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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1697.759321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.759321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.661919 (E_RNA) where: Base-Base interactions energy: -1171.862 where: short stacking energy: -469.814 Base-Backbone interact. energy: 4.518 local terms energy: -602.317629 where: bonds (distance) C4'-P energy: -142.482 bonds (distance) P-C4' energy: -154.620 flat angles C4'-P-C4' energy: -133.929 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 71.903 (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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1406.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.026779 (E_RNA) where: Base-Base interactions energy: -963.119 where: short stacking energy: -423.625 Base-Backbone interact. energy: 1.405 local terms energy: -562.312683 where: bonds (distance) C4'-P energy: -128.235 bonds (distance) P-C4' energy: -136.622 flat angles C4'-P-C4' energy: -128.540 flat angles P-C4'-P energy: -75.466 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: 117.195 (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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2427.011501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.011501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.684302 (E_RNA) where: Base-Base interactions energy: -1700.225 where: short stacking energy: -734.272 Base-Backbone interact. energy: -0.362 local terms energy: -828.097031 where: bonds (distance) C4'-P energy: -155.447 bonds (distance) P-C4' energy: -179.898 flat angles C4'-P-C4' energy: -183.201 flat angles P-C4'-P energy: -106.313 tors. eta vs tors. theta energy: -203.238 Dist. restrs. and SS energy: 101.673 (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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2332.289003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.289003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.796598 (E_RNA) where: Base-Base interactions energy: -1590.129 where: short stacking energy: -698.199 Base-Backbone interact. energy: -5.370 local terms energy: -790.297719 where: bonds (distance) C4'-P energy: -164.599 bonds (distance) P-C4' energy: -174.526 flat angles C4'-P-C4' energy: -157.947 flat angles P-C4'-P energy: -110.404 tors. eta vs tors. theta energy: -182.822 Dist. restrs. and SS energy: 53.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2313.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.827486 (E_RNA) where: Base-Base interactions energy: -1613.742 where: short stacking energy: -704.246 Base-Backbone interact. energy: -4.493 local terms energy: -797.592625 where: bonds (distance) C4'-P energy: -156.740 bonds (distance) P-C4' energy: -168.689 flat angles C4'-P-C4' energy: -172.068 flat angles P-C4'-P energy: -109.166 tors. eta vs tors. theta energy: -190.929 Dist. restrs. and SS energy: 102.253 (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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2141.369872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.369872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.996070 (E_RNA) where: Base-Base interactions energy: -1527.820 where: short stacking energy: -633.323 Base-Backbone interact. energy: -5.060 local terms energy: -707.116157 where: bonds (distance) C4'-P energy: -127.646 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -166.955 flat angles P-C4'-P energy: -114.353 tors. eta vs tors. theta energy: -154.716 Dist. restrs. and SS energy: 98.626 (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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2030.216033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.216033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.898124 (E_RNA) where: Base-Base interactions energy: -1429.524 where: short stacking energy: -602.138 Base-Backbone interact. energy: 0.283 local terms energy: -701.657354 where: bonds (distance) C4'-P energy: -145.033 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -157.596 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -154.240 Dist. restrs. and SS energy: 100.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2032.477428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.477428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.668609 (E_RNA) where: Base-Base interactions energy: -1371.871 where: short stacking energy: -574.065 Base-Backbone interact. energy: -2.934 local terms energy: -717.863859 where: bonds (distance) C4'-P energy: -153.622 bonds (distance) P-C4' energy: -146.957 flat angles C4'-P-C4' energy: -147.477 flat angles P-C4'-P energy: -103.258 tors. eta vs tors. theta energy: -166.550 Dist. restrs. and SS energy: 60.191 (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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -2038.916284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.916284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.921431 (E_RNA) where: Base-Base interactions energy: -1375.137 where: short stacking energy: -588.164 Base-Backbone interact. energy: -1.843 local terms energy: -685.942104 where: bonds (distance) C4'-P energy: -143.352 bonds (distance) P-C4' energy: -137.642 flat angles C4'-P-C4' energy: -157.688 flat angles P-C4'-P energy: -81.922 tors. eta vs tors. theta energy: -165.338 Dist. restrs. and SS energy: 24.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1802.400660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.400660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.824511 (E_RNA) where: Base-Base interactions energy: -1240.153 where: short stacking energy: -490.249 Base-Backbone interact. energy: -1.821 local terms energy: -618.850039 where: bonds (distance) C4'-P energy: -150.894 bonds (distance) P-C4' energy: -147.210 flat angles C4'-P-C4' energy: -140.751 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -94.446 Dist. restrs. and SS energy: 58.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1777.990731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.990731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.626570 (E_RNA) where: Base-Base interactions energy: -1218.306 where: short stacking energy: -505.998 Base-Backbone interact. energy: -0.851 local terms energy: -627.469121 where: bonds (distance) C4'-P energy: -124.539 bonds (distance) P-C4' energy: -149.503 flat angles C4'-P-C4' energy: -137.875 flat angles P-C4'-P energy: -102.102 tors. eta vs tors. theta energy: -113.450 Dist. restrs. and SS energy: 68.636 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1551.967464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.967464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.437372 (E_RNA) where: Base-Base interactions energy: -1054.378 where: short stacking energy: -462.718 Base-Backbone interact. energy: 1.290 local terms energy: -581.348898 where: bonds (distance) C4'-P energy: -148.976 bonds (distance) P-C4' energy: -114.789 flat angles C4'-P-C4' energy: -134.067 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: 82.470 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2431.313242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.066567 (E_RNA) where: Base-Base interactions energy: -1691.914 where: short stacking energy: -759.396 Base-Backbone interact. energy: -1.965 local terms energy: -834.187222 where: bonds (distance) C4'-P energy: -157.369 bonds (distance) P-C4' energy: -184.265 flat angles C4'-P-C4' energy: -173.898 flat angles P-C4'-P energy: -108.799 tors. eta vs tors. theta energy: -209.856 Dist. restrs. and SS energy: 96.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2388.290558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.290558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.609590 (E_RNA) where: Base-Base interactions energy: -1657.457 where: short stacking energy: -734.726 Base-Backbone interact. energy: -4.465 local terms energy: -776.688503 where: bonds (distance) C4'-P energy: -144.372 bonds (distance) P-C4' energy: -160.705 flat angles C4'-P-C4' energy: -165.284 flat angles P-C4'-P energy: -116.829 tors. eta vs tors. theta energy: -189.498 Dist. restrs. and SS energy: 50.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2370.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.138098 (E_RNA) where: Base-Base interactions energy: -1662.901 where: short stacking energy: -708.058 Base-Backbone interact. energy: -5.802 local terms energy: -784.435511 where: bonds (distance) C4'-P energy: -164.620 bonds (distance) P-C4' energy: -163.218 flat angles C4'-P-C4' energy: -162.391 flat angles P-C4'-P energy: -95.137 tors. eta vs tors. theta energy: -199.069 Dist. restrs. and SS energy: 82.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2273.246494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.246494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.591193 (E_RNA) where: Base-Base interactions energy: -1588.740 where: short stacking energy: -680.551 Base-Backbone interact. energy: -3.175 local terms energy: -772.676345 where: bonds (distance) C4'-P energy: -151.169 bonds (distance) P-C4' energy: -158.232 flat angles C4'-P-C4' energy: -178.098 flat angles P-C4'-P energy: -107.934 tors. eta vs tors. theta energy: -177.244 Dist. restrs. and SS energy: 91.345 (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: 12 Temperature: 1.100000 Total energy: -2136.942283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.942283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.329234 (E_RNA) where: Base-Base interactions energy: -1458.390 where: short stacking energy: -630.071 Base-Backbone interact. energy: 0.101 local terms energy: -738.040368 where: bonds (distance) C4'-P energy: -146.747 bonds (distance) P-C4' energy: -163.493 flat angles C4'-P-C4' energy: -164.088 flat angles P-C4'-P energy: -95.861 tors. eta vs tors. theta energy: -167.851 Dist. restrs. and SS energy: 59.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1922.839802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.839802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.805027 (E_RNA) where: Base-Base interactions energy: -1372.444 where: short stacking energy: -555.067 Base-Backbone interact. energy: -0.682 local terms energy: -658.678615 where: bonds (distance) C4'-P energy: -156.987 bonds (distance) P-C4' energy: -128.097 flat angles C4'-P-C4' energy: -152.743 flat angles P-C4'-P energy: -98.904 tors. eta vs tors. theta energy: -121.948 Dist. restrs. and SS energy: 108.965 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -2046.647957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.647957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.138548 (E_RNA) where: Base-Base interactions energy: -1412.223 where: short stacking energy: -582.351 Base-Backbone interact. energy: -1.940 local terms energy: -663.974992 where: bonds (distance) C4'-P energy: -137.764 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -141.646 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -160.298 Dist. restrs. and SS energy: 31.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1852.030884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.030884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.112064 (E_RNA) where: Base-Base interactions energy: -1268.159 where: short stacking energy: -555.135 Base-Backbone interact. energy: 2.523 local terms energy: -625.476048 where: bonds (distance) C4'-P energy: -129.249 bonds (distance) P-C4' energy: -128.064 flat angles C4'-P-C4' energy: -150.509 flat angles P-C4'-P energy: -89.208 tors. eta vs tors. theta energy: -128.445 Dist. restrs. and SS energy: 39.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1772.403352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.403352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.752471 (E_RNA) where: Base-Base interactions energy: -1178.156 where: short stacking energy: -520.064 Base-Backbone interact. energy: -1.096 local terms energy: -656.500928 where: bonds (distance) C4'-P energy: -138.373 bonds (distance) P-C4' energy: -143.894 flat angles C4'-P-C4' energy: -150.489 flat angles P-C4'-P energy: -97.609 tors. eta vs tors. theta energy: -126.136 Dist. restrs. and SS energy: 63.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1547.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.242413 (E_RNA) where: Base-Base interactions energy: -1086.701 where: short stacking energy: -430.263 Base-Backbone interact. energy: 4.377 local terms energy: -537.918651 where: bonds (distance) C4'-P energy: -128.641 bonds (distance) P-C4' energy: -138.893 flat angles C4'-P-C4' energy: -120.066 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -91.107 Dist. restrs. and SS energy: 72.532 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2436.847838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.847838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.186631 (E_RNA) where: Base-Base interactions energy: -1697.477 where: short stacking energy: -749.113 Base-Backbone interact. energy: -0.892 local terms energy: -848.817631 where: bonds (distance) C4'-P energy: -178.673 bonds (distance) P-C4' energy: -177.424 flat angles C4'-P-C4' energy: -171.214 flat angles P-C4'-P energy: -119.385 tors. eta vs tors. theta energy: -202.121 Dist. restrs. and SS energy: 110.339 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2448.056081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.056081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.159763 (E_RNA) where: Base-Base interactions energy: -1684.361 where: short stacking energy: -696.888 Base-Backbone interact. energy: -3.490 local terms energy: -800.308412 where: bonds (distance) C4'-P energy: -155.096 bonds (distance) P-C4' energy: -153.048 flat angles C4'-P-C4' energy: -194.021 flat angles P-C4'-P energy: -123.515 tors. eta vs tors. theta energy: -174.628 Dist. restrs. and SS energy: 40.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2351.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.815810 (E_RNA) where: Base-Base interactions energy: -1650.751 where: short stacking energy: -703.770 Base-Backbone interact. energy: -4.506 local terms energy: -783.558636 where: bonds (distance) C4'-P energy: -151.077 bonds (distance) P-C4' energy: -180.072 flat angles C4'-P-C4' energy: -160.478 flat angles P-C4'-P energy: -97.448 tors. eta vs tors. theta energy: -194.482 Dist. restrs. and SS energy: 87.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2301.228124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.228124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.936352 (E_RNA) where: Base-Base interactions energy: -1567.002 where: short stacking energy: -654.173 Base-Backbone interact. energy: -2.482 local terms energy: -770.453305 where: bonds (distance) C4'-P energy: -151.530 bonds (distance) P-C4' energy: -162.720 flat angles C4'-P-C4' energy: -160.556 flat angles P-C4'-P energy: -119.031 tors. eta vs tors. theta energy: -176.617 Dist. restrs. and SS energy: 38.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2188.652388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.652388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.616580 (E_RNA) where: Base-Base interactions energy: -1544.132 where: short stacking energy: -651.147 Base-Backbone interact. energy: -3.706 local terms energy: -730.778605 where: bonds (distance) C4'-P energy: -120.424 bonds (distance) P-C4' energy: -158.670 flat angles C4'-P-C4' energy: -162.581 flat angles P-C4'-P energy: -108.593 tors. eta vs tors. theta energy: -180.512 Dist. restrs. and SS energy: 89.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2185.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.236273 (E_RNA) where: Base-Base interactions energy: -1541.925 where: short stacking energy: -671.407 Base-Backbone interact. energy: 0.208 local terms energy: -665.518815 where: bonds (distance) C4'-P energy: -110.315 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -123.593 flat angles P-C4'-P energy: -118.452 tors. eta vs tors. theta energy: -175.220 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1856.320616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.320616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.593894 (E_RNA) where: Base-Base interactions energy: -1244.761 where: short stacking energy: -492.721 Base-Backbone interact. energy: -0.101 local terms energy: -700.731252 where: bonds (distance) C4'-P energy: -153.519 bonds (distance) P-C4' energy: -157.676 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -101.284 tors. eta vs tors. theta energy: -131.473 Dist. restrs. and SS energy: 89.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1858.412889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.412889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.725288 (E_RNA) where: Base-Base interactions energy: -1268.371 where: short stacking energy: -515.600 Base-Backbone interact. energy: 0.847 local terms energy: -632.201417 where: bonds (distance) C4'-P energy: -141.091 bonds (distance) P-C4' energy: -138.248 flat angles C4'-P-C4' energy: -129.966 flat angles P-C4'-P energy: -96.104 tors. eta vs tors. theta energy: -126.792 Dist. restrs. and SS energy: 41.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1862.326977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.326977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.766543 (E_RNA) where: Base-Base interactions energy: -1274.417 where: short stacking energy: -512.661 Base-Backbone interact. energy: 2.589 local terms energy: -628.938235 where: bonds (distance) C4'-P energy: -135.775 bonds (distance) P-C4' energy: -148.270 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -143.122 Dist. restrs. and SS energy: 38.440 (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: 13 Temperature: 1.350000 Total energy: -1511.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.315466 (E_RNA) where: Base-Base interactions energy: -1038.268 where: short stacking energy: -434.767 Base-Backbone interact. energy: 2.323 local terms energy: -563.370470 where: bonds (distance) C4'-P energy: -109.431 bonds (distance) P-C4' energy: -155.804 flat angles C4'-P-C4' energy: -123.469 flat angles P-C4'-P energy: -88.974 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: 87.614 (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: 14 Temperature: 0.900000 Total energy: -2472.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.220152 (E_RNA) where: Base-Base interactions energy: -1710.953 where: short stacking energy: -733.319 Base-Backbone interact. energy: -2.218 local terms energy: -811.049350 where: bonds (distance) C4'-P energy: -167.773 bonds (distance) P-C4' energy: -163.428 flat angles C4'-P-C4' energy: -172.163 flat angles P-C4'-P energy: -111.546 tors. eta vs tors. theta energy: -196.140 Dist. restrs. and SS energy: 51.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2449.895395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.895395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.633637 (E_RNA) where: Base-Base interactions energy: -1708.537 where: short stacking energy: -756.583 Base-Backbone interact. energy: -0.113 local terms energy: -845.983772 where: bonds (distance) C4'-P energy: -170.087 bonds (distance) P-C4' energy: -163.675 flat angles C4'-P-C4' energy: -182.204 flat angles P-C4'-P energy: -119.795 tors. eta vs tors. theta energy: -210.223 Dist. restrs. and SS energy: 104.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2398.046968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.046968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.199441 (E_RNA) where: Base-Base interactions energy: -1636.853 where: short stacking energy: -687.108 Base-Backbone interact. energy: 0.612 local terms energy: -839.958926 where: bonds (distance) C4'-P energy: -161.647 bonds (distance) P-C4' energy: -181.263 flat angles C4'-P-C4' energy: -180.248 flat angles P-C4'-P energy: -112.064 tors. eta vs tors. theta energy: -204.737 Dist. restrs. and SS energy: 78.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2324.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.385297 (E_RNA) where: Base-Base interactions energy: -1599.766 where: short stacking energy: -688.512 Base-Backbone interact. energy: -0.032 local terms energy: -776.587347 where: bonds (distance) C4'-P energy: -157.475 bonds (distance) P-C4' energy: -151.772 flat angles C4'-P-C4' energy: -185.830 flat angles P-C4'-P energy: -89.709 tors. eta vs tors. theta energy: -191.801 Dist. restrs. and SS energy: 51.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2306.872350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.872350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.074615 (E_RNA) where: Base-Base interactions energy: -1550.347 where: short stacking energy: -672.492 Base-Backbone interact. energy: 0.209 local terms energy: -776.936381 where: bonds (distance) C4'-P energy: -147.576 bonds (distance) P-C4' energy: -158.217 flat angles C4'-P-C4' energy: -179.409 flat angles P-C4'-P energy: -115.805 tors. eta vs tors. theta energy: -175.930 Dist. restrs. and SS energy: 20.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2127.557316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.557316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.760003 (E_RNA) where: Base-Base interactions energy: -1496.544 where: short stacking energy: -643.709 Base-Backbone interact. energy: -1.380 local terms energy: -721.836395 where: bonds (distance) C4'-P energy: -145.248 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -176.563 flat angles P-C4'-P energy: -94.589 tors. eta vs tors. theta energy: -169.081 Dist. restrs. and SS energy: 92.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2017.219387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.219387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.543535 (E_RNA) where: Base-Base interactions energy: -1403.138 where: short stacking energy: -595.098 Base-Backbone interact. energy: 2.588 local terms energy: -651.994035 where: bonds (distance) C4'-P energy: -125.239 bonds (distance) P-C4' energy: -127.769 flat angles C4'-P-C4' energy: -158.707 flat angles P-C4'-P energy: -92.285 tors. eta vs tors. theta energy: -147.993 Dist. restrs. and SS energy: 35.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1803.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.403109 (E_RNA) where: Base-Base interactions energy: -1262.278 where: short stacking energy: -522.530 Base-Backbone interact. energy: 0.291 local terms energy: -610.415552 where: bonds (distance) C4'-P energy: -138.488 bonds (distance) P-C4' energy: -130.403 flat angles C4'-P-C4' energy: -128.471 flat angles P-C4'-P energy: -95.424 tors. eta vs tors. theta energy: -117.629 Dist. restrs. and SS energy: 69.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1863.666763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.666763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.374807 (E_RNA) where: Base-Base interactions energy: -1286.249 where: short stacking energy: -522.117 Base-Backbone interact. energy: 4.351 local terms energy: -626.476259 where: bonds (distance) C4'-P energy: -127.699 bonds (distance) P-C4' energy: -134.473 flat angles C4'-P-C4' energy: -135.294 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -134.979 Dist. restrs. and SS energy: 44.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1530.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.357038 (E_RNA) where: Base-Base interactions energy: -1072.974 where: short stacking energy: -443.407 Base-Backbone interact. energy: 2.760 local terms energy: -516.142979 where: bonds (distance) C4'-P energy: -107.219 bonds (distance) P-C4' energy: -130.249 flat angles C4'-P-C4' energy: -113.499 flat angles P-C4'-P energy: -86.676 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: 55.810 (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: 15 Temperature: 0.900000 Total energy: -2494.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.369480 (E_RNA) where: Base-Base interactions energy: -1724.934 where: short stacking energy: -724.570 Base-Backbone interact. energy: -2.371 local terms energy: -807.064500 where: bonds (distance) C4'-P energy: -155.014 bonds (distance) P-C4' energy: -166.868 flat angles C4'-P-C4' energy: -184.451 flat angles P-C4'-P energy: -123.425 tors. eta vs tors. theta energy: -177.307 Dist. restrs. and SS energy: 39.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2457.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.338625 (E_RNA) where: Base-Base interactions energy: -1719.507 where: short stacking energy: -727.639 Base-Backbone interact. energy: -1.701 local terms energy: -837.130064 where: bonds (distance) C4'-P energy: -163.056 bonds (distance) P-C4' energy: -171.679 flat angles C4'-P-C4' energy: -170.009 flat angles P-C4'-P energy: -117.153 tors. eta vs tors. theta energy: -215.234 Dist. restrs. and SS energy: 100.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2389.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.453895 (E_RNA) where: Base-Base interactions energy: -1666.233 where: short stacking energy: -710.107 Base-Backbone interact. energy: -2.001 local terms energy: -789.219589 where: bonds (distance) C4'-P energy: -152.325 bonds (distance) P-C4' energy: -162.097 flat angles C4'-P-C4' energy: -182.655 flat angles P-C4'-P energy: -104.543 tors. eta vs tors. theta energy: -187.599 Dist. restrs. and SS energy: 67.708 (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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2361.073428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.073428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.845769 (E_RNA) where: Base-Base interactions energy: -1593.886 where: short stacking energy: -696.004 Base-Backbone interact. energy: -2.509 local terms energy: -787.451115 where: bonds (distance) C4'-P energy: -156.721 bonds (distance) P-C4' energy: -156.708 flat angles C4'-P-C4' energy: -175.948 flat angles P-C4'-P energy: -105.338 tors. eta vs tors. theta energy: -192.736 Dist. restrs. and SS energy: 22.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2290.451798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.451798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.094611 (E_RNA) where: Base-Base interactions energy: -1575.374 where: short stacking energy: -676.567 Base-Backbone interact. energy: -3.363 local terms energy: -756.357231 where: bonds (distance) C4'-P energy: -128.355 bonds (distance) P-C4' energy: -168.890 flat angles C4'-P-C4' energy: -175.171 flat angles P-C4'-P energy: -104.199 tors. eta vs tors. theta energy: -179.742 Dist. restrs. and SS energy: 44.643 (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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2175.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.469454 (E_RNA) where: Base-Base interactions energy: -1468.115 where: short stacking energy: -611.016 Base-Backbone interact. energy: -1.393 local terms energy: -723.961685 where: bonds (distance) C4'-P energy: -150.778 bonds (distance) P-C4' energy: -160.322 flat angles C4'-P-C4' energy: -154.381 flat angles P-C4'-P energy: -93.727 tors. eta vs tors. theta energy: -164.752 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2067.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.479578 (E_RNA) where: Base-Base interactions energy: -1444.037 where: short stacking energy: -630.280 Base-Backbone interact. energy: -3.031 local terms energy: -686.411676 where: bonds (distance) C4'-P energy: -130.156 bonds (distance) P-C4' energy: -140.731 flat angles C4'-P-C4' energy: -158.346 flat angles P-C4'-P energy: -94.012 tors. eta vs tors. theta energy: -163.167 Dist. restrs. and SS energy: 66.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1919.266230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.266230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.766573 (E_RNA) where: Base-Base interactions energy: -1306.075 where: short stacking energy: -525.693 Base-Backbone interact. energy: 1.049 local terms energy: -658.740496 where: bonds (distance) C4'-P energy: -141.040 bonds (distance) P-C4' energy: -153.880 flat angles C4'-P-C4' energy: -131.709 flat angles P-C4'-P energy: -93.918 tors. eta vs tors. theta energy: -138.193 Dist. restrs. and SS energy: 44.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1748.624026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.624026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.027024 (E_RNA) where: Base-Base interactions energy: -1239.101 where: short stacking energy: -520.764 Base-Backbone interact. energy: 6.509 local terms energy: -594.434907 where: bonds (distance) C4'-P energy: -146.010 bonds (distance) P-C4' energy: -112.059 flat angles C4'-P-C4' energy: -134.282 flat angles P-C4'-P energy: -70.472 tors. eta vs tors. theta energy: -131.612 Dist. restrs. and SS energy: 78.403 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1647.940316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.940316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.355147 (E_RNA) where: Base-Base interactions energy: -1115.568 where: short stacking energy: -441.290 Base-Backbone interact. energy: 0.441 local terms energy: -571.228399 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -138.539 flat angles C4'-P-C4' energy: -155.313 flat angles P-C4'-P energy: -74.141 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 38.415 (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: 16 Temperature: 0.900000 Total energy: -2517.685849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.685849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.697368 (E_RNA) where: Base-Base interactions energy: -1755.080 where: short stacking energy: -719.314 Base-Backbone interact. energy: -1.738 local terms energy: -793.879473 where: bonds (distance) C4'-P energy: -161.700 bonds (distance) P-C4' energy: -166.145 flat angles C4'-P-C4' energy: -170.640 flat angles P-C4'-P energy: -114.856 tors. eta vs tors. theta energy: -180.540 Dist. restrs. and SS energy: 33.012 (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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2454.295041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.295041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.429021 (E_RNA) where: Base-Base interactions energy: -1702.777 where: short stacking energy: -722.259 Base-Backbone interact. energy: -1.889 local terms energy: -826.763500 where: bonds (distance) C4'-P energy: -161.658 bonds (distance) P-C4' energy: -157.051 flat angles C4'-P-C4' energy: -183.986 flat angles P-C4'-P energy: -118.674 tors. eta vs tors. theta energy: -205.395 Dist. restrs. and SS energy: 77.134 (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: 16 Temperature: 1.000000 Total energy: -2426.383049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.383049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.694038 (E_RNA) where: Base-Base interactions energy: -1697.342 where: short stacking energy: -721.830 Base-Backbone interact. energy: -4.715 local terms energy: -791.636765 where: bonds (distance) C4'-P energy: -149.734 bonds (distance) P-C4' energy: -180.204 flat angles C4'-P-C4' energy: -172.656 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -186.559 Dist. restrs. and SS energy: 67.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2470.446022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.446022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.867782 (E_RNA) where: Base-Base interactions energy: -1691.170 where: short stacking energy: -753.124 Base-Backbone interact. energy: -2.070 local terms energy: -794.627384 where: bonds (distance) C4'-P energy: -154.671 bonds (distance) P-C4' energy: -140.269 flat angles C4'-P-C4' energy: -191.703 flat angles P-C4'-P energy: -98.180 tors. eta vs tors. theta energy: -209.803 Dist. restrs. and SS energy: 17.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2363.972361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.644481 (E_RNA) where: Base-Base interactions energy: -1640.127 where: short stacking energy: -718.062 Base-Backbone interact. energy: -1.974 local terms energy: -753.543475 where: bonds (distance) C4'-P energy: -141.128 bonds (distance) P-C4' energy: -127.533 flat angles C4'-P-C4' energy: -170.055 flat angles P-C4'-P energy: -118.627 tors. eta vs tors. theta energy: -196.201 Dist. restrs. and SS energy: 31.672 (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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2200.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.272475 (E_RNA) where: Base-Base interactions energy: -1528.175 where: short stacking energy: -616.167 Base-Backbone interact. energy: -3.251 local terms energy: -700.846000 where: bonds (distance) C4'-P energy: -150.918 bonds (distance) P-C4' energy: -158.546 flat angles C4'-P-C4' energy: -129.097 flat angles P-C4'-P energy: -87.195 tors. eta vs tors. theta energy: -175.091 Dist. restrs. and SS energy: 32.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2098.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.217141 (E_RNA) where: Base-Base interactions energy: -1489.445 where: short stacking energy: -634.200 Base-Backbone interact. energy: 3.153 local terms energy: -665.924889 where: bonds (distance) C4'-P energy: -143.266 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -166.581 flat angles P-C4'-P energy: -83.121 tors. eta vs tors. theta energy: -165.749 Dist. restrs. and SS energy: 53.412 (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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1981.353603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.600896 (E_RNA) where: Base-Base interactions energy: -1376.669 where: short stacking energy: -577.825 Base-Backbone interact. energy: 5.221 local terms energy: -653.153225 where: bonds (distance) C4'-P energy: -126.414 bonds (distance) P-C4' energy: -144.304 flat angles C4'-P-C4' energy: -162.160 flat angles P-C4'-P energy: -81.252 tors. eta vs tors. theta energy: -139.022 Dist. restrs. and SS energy: 43.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1726.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.561168 (E_RNA) where: Base-Base interactions energy: -1206.469 where: short stacking energy: -477.140 Base-Backbone interact. energy: -1.486 local terms energy: -597.606785 where: bonds (distance) C4'-P energy: -126.992 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -162.942 flat angles P-C4'-P energy: -61.302 tors. eta vs tors. theta energy: -103.003 Dist. restrs. and SS energy: 79.047 (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: 16 Temperature: 1.350000 Total energy: -1655.523320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.523320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.867058 (E_RNA) where: Base-Base interactions energy: -1129.223 where: short stacking energy: -487.311 Base-Backbone interact. energy: 0.318 local terms energy: -572.961956 where: bonds (distance) C4'-P energy: -98.709 bonds (distance) P-C4' energy: -140.091 flat angles C4'-P-C4' energy: -146.136 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -105.259 Dist. restrs. and SS energy: 46.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2582.281787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.281787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.260779 (E_RNA) where: Base-Base interactions energy: -1766.343 where: short stacking energy: -708.255 Base-Backbone interact. energy: -1.800 local terms energy: -841.117581 where: bonds (distance) C4'-P energy: -165.148 bonds (distance) P-C4' energy: -163.227 flat angles C4'-P-C4' energy: -205.556 flat angles P-C4'-P energy: -122.808 tors. eta vs tors. theta energy: -184.379 Dist. restrs. and SS energy: 26.979 (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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2510.545541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.527737 (E_RNA) where: Base-Base interactions energy: -1727.089 where: short stacking energy: -766.321 Base-Backbone interact. energy: 3.586 local terms energy: -857.024550 where: bonds (distance) C4'-P energy: -174.415 bonds (distance) P-C4' energy: -158.334 flat angles C4'-P-C4' energy: -194.439 flat angles P-C4'-P energy: -113.453 tors. eta vs tors. theta energy: -216.383 Dist. restrs. and SS energy: 69.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2419.515962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.515962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.720186 (E_RNA) where: Base-Base interactions energy: -1679.087 where: short stacking energy: -731.817 Base-Backbone interact. energy: -0.219 local terms energy: -805.414496 where: bonds (distance) C4'-P energy: -158.602 bonds (distance) P-C4' energy: -164.787 flat angles C4'-P-C4' energy: -180.067 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -195.852 Dist. restrs. and SS energy: 65.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2401.715343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.715343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.567964 (E_RNA) where: Base-Base interactions energy: -1628.769 where: short stacking energy: -714.807 Base-Backbone interact. energy: -2.506 local terms energy: -795.292458 where: bonds (distance) C4'-P energy: -152.047 bonds (distance) P-C4' energy: -162.778 flat angles C4'-P-C4' energy: -175.870 flat angles P-C4'-P energy: -100.808 tors. eta vs tors. theta energy: -203.790 Dist. restrs. and SS energy: 24.853 (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: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2341.492559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.492559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.256166 (E_RNA) where: Base-Base interactions energy: -1584.763 where: short stacking energy: -644.021 Base-Backbone interact. energy: -2.734 local terms energy: -764.758834 where: bonds (distance) C4'-P energy: -166.532 bonds (distance) P-C4' energy: -154.682 flat angles C4'-P-C4' energy: -159.443 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -198.139 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2233.085315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.085315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.128228 (E_RNA) where: Base-Base interactions energy: -1526.928 where: short stacking energy: -659.980 Base-Backbone interact. energy: 1.010 local terms energy: -731.210373 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -165.140 flat angles C4'-P-C4' energy: -142.222 flat angles P-C4'-P energy: -100.102 tors. eta vs tors. theta energy: -192.111 Dist. restrs. and SS energy: 24.043 (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: 17 Temperature: 1.200000 Total energy: -2133.301343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.301343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.464385 (E_RNA) where: Base-Base interactions energy: -1474.658 where: short stacking energy: -581.442 Base-Backbone interact. energy: -3.424 local terms energy: -699.383303 where: bonds (distance) C4'-P energy: -137.485 bonds (distance) P-C4' energy: -167.056 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -96.706 tors. eta vs tors. theta energy: -149.155 Dist. restrs. and SS energy: 44.163 (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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2008.115593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.115593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.561875 (E_RNA) where: Base-Base interactions energy: -1404.580 where: short stacking energy: -560.057 Base-Backbone interact. energy: 5.352 local terms energy: -642.334078 where: bonds (distance) C4'-P energy: -135.772 bonds (distance) P-C4' energy: -132.489 flat angles C4'-P-C4' energy: -162.798 flat angles P-C4'-P energy: -76.401 tors. eta vs tors. theta energy: -134.873 Dist. restrs. and SS energy: 33.446 (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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1807.538862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.538862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.739991 (E_RNA) where: Base-Base interactions energy: -1225.621 where: short stacking energy: -484.437 Base-Backbone interact. energy: -4.806 local terms energy: -638.312811 where: bonds (distance) C4'-P energy: -134.226 bonds (distance) P-C4' energy: -142.550 flat angles C4'-P-C4' energy: -158.916 flat angles P-C4'-P energy: -79.579 tors. eta vs tors. theta energy: -123.042 Dist. restrs. and SS energy: 61.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1684.888360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.888360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.149329 (E_RNA) where: Base-Base interactions energy: -1160.176 where: short stacking energy: -461.849 Base-Backbone interact. energy: 0.591 local terms energy: -563.564033 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -141.585 flat angles C4'-P-C4' energy: -146.276 flat angles P-C4'-P energy: -76.922 tors. eta vs tors. theta energy: -94.494 Dist. restrs. and SS energy: 38.261 (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: 18 Temperature: 0.900000 Total energy: -2586.050142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.050142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.290865 (E_RNA) where: Base-Base interactions energy: -1791.686 where: short stacking energy: -758.888 Base-Backbone interact. energy: -3.475 local terms energy: -816.129943 where: bonds (distance) C4'-P energy: -161.650 bonds (distance) P-C4' energy: -178.710 flat angles C4'-P-C4' energy: -170.287 flat angles P-C4'-P energy: -121.151 tors. eta vs tors. theta energy: -184.332 Dist. restrs. and SS energy: 25.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2499.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.299381 (E_RNA) where: Base-Base interactions energy: -1712.363 where: short stacking energy: -755.109 Base-Backbone interact. energy: -1.684 local terms energy: -846.251559 where: bonds (distance) C4'-P energy: -155.213 bonds (distance) P-C4' energy: -154.044 flat angles C4'-P-C4' energy: -191.309 flat angles P-C4'-P energy: -123.485 tors. eta vs tors. theta energy: -222.200 Dist. restrs. and SS energy: 61.047 (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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2445.495394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.495394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.599430 (E_RNA) where: Base-Base interactions energy: -1689.708 where: short stacking energy: -707.544 Base-Backbone interact. energy: -4.928 local terms energy: -819.963135 where: bonds (distance) C4'-P energy: -151.115 bonds (distance) P-C4' energy: -174.841 flat angles C4'-P-C4' energy: -170.363 flat angles P-C4'-P energy: -117.768 tors. eta vs tors. theta energy: -205.877 Dist. restrs. and SS energy: 69.104 (S_DIST_RNA) chem. 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: -2460.578063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.578063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.503554 (E_RNA) where: Base-Base interactions energy: -1693.329 where: short stacking energy: -749.242 Base-Backbone interact. energy: -5.125 local terms energy: -790.049246 where: bonds (distance) C4'-P energy: -137.088 bonds (distance) P-C4' energy: -160.154 flat angles C4'-P-C4' energy: -179.572 flat angles P-C4'-P energy: -116.040 tors. eta vs tors. theta energy: -197.194 Dist. restrs. and SS energy: 27.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2365.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.697582 (E_RNA) where: Base-Base interactions energy: -1604.522 where: short stacking energy: -722.472 Base-Backbone interact. energy: -0.338 local terms energy: -778.838098 where: bonds (distance) C4'-P energy: -134.625 bonds (distance) P-C4' energy: -170.825 flat angles C4'-P-C4' energy: -177.315 flat angles P-C4'-P energy: -106.457 tors. eta vs tors. theta energy: -189.616 Dist. restrs. and SS energy: 18.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2268.237913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.237913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.529658 (E_RNA) where: Base-Base interactions energy: -1565.674 where: short stacking energy: -645.830 Base-Backbone interact. energy: -3.273 local terms energy: -731.582257 where: bonds (distance) C4'-P energy: -146.071 bonds (distance) P-C4' energy: -136.463 flat angles C4'-P-C4' energy: -157.541 flat angles P-C4'-P energy: -106.610 tors. eta vs tors. theta energy: -184.897 Dist. restrs. and SS energy: 32.292 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2101.840626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.840626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.291802 (E_RNA) where: Base-Base interactions energy: -1479.080 where: short stacking energy: -623.880 Base-Backbone interact. energy: 5.010 local terms energy: -670.221642 where: bonds (distance) C4'-P energy: -118.778 bonds (distance) P-C4' energy: -136.360 flat angles C4'-P-C4' energy: -168.286 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -151.243 Dist. restrs. and SS energy: 42.451 (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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -2028.687616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.687616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.253355 (E_RNA) where: Base-Base interactions energy: -1358.964 where: short stacking energy: -575.509 Base-Backbone interact. energy: 0.823 local terms energy: -704.112168 where: bonds (distance) C4'-P energy: -142.497 bonds (distance) P-C4' energy: -158.817 flat angles C4'-P-C4' energy: -158.365 flat angles P-C4'-P energy: -91.222 tors. eta vs tors. theta energy: -153.210 Dist. restrs. and SS energy: 33.566 (S_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: 18 Temperature: 1.300000 Total energy: -1860.974138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.974138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.416204 (E_RNA) where: Base-Base interactions energy: -1272.420 where: short stacking energy: -502.443 Base-Backbone interact. energy: 1.498 local terms energy: -605.494355 where: bonds (distance) C4'-P energy: -137.485 bonds (distance) P-C4' energy: -146.821 flat angles C4'-P-C4' energy: -145.918 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -105.896 Dist. restrs. and SS energy: 15.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1749.054613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.054613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.683499 (E_RNA) where: Base-Base interactions energy: -1244.960 where: short stacking energy: -502.991 Base-Backbone interact. energy: 2.450 local terms energy: -569.173921 where: bonds (distance) C4'-P energy: -147.043 bonds (distance) P-C4' energy: -114.743 flat angles C4'-P-C4' energy: -106.387 flat angles P-C4'-P energy: -78.538 tors. eta vs tors. theta energy: -122.463 Dist. restrs. and SS energy: 62.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2614.230757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.230757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.027916 (E_RNA) where: Base-Base interactions energy: -1783.161 where: short stacking energy: -732.386 Base-Backbone interact. energy: -3.977 local terms energy: -850.889964 where: bonds (distance) C4'-P energy: -188.172 bonds (distance) P-C4' energy: -170.361 flat angles C4'-P-C4' energy: -192.007 flat angles P-C4'-P energy: -103.269 tors. eta vs tors. theta energy: -197.082 Dist. restrs. and SS energy: 23.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2546.651083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.651083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.486032 (E_RNA) where: Base-Base interactions energy: -1755.500 where: short stacking energy: -791.406 Base-Backbone interact. energy: 2.355 local terms energy: -853.340584 where: bonds (distance) C4'-P energy: -172.338 bonds (distance) P-C4' energy: -161.285 flat angles C4'-P-C4' energy: -179.842 flat angles P-C4'-P energy: -100.202 tors. eta vs tors. theta energy: -239.675 Dist. restrs. and SS energy: 59.835 (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: -2483.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.815575 (E_RNA) where: Base-Base interactions energy: -1724.229 where: short stacking energy: -730.779 Base-Backbone interact. energy: -4.890 local terms energy: -807.696153 where: bonds (distance) C4'-P energy: -166.401 bonds (distance) P-C4' energy: -176.380 flat angles C4'-P-C4' energy: -178.831 flat angles P-C4'-P energy: -92.383 tors. eta vs tors. theta energy: -193.700 Dist. restrs. and SS energy: 53.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2434.889308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.889308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.889781 (E_RNA) where: Base-Base interactions energy: -1642.714 where: short stacking energy: -682.144 Base-Backbone interact. energy: -1.885 local terms energy: -813.291288 where: bonds (distance) C4'-P energy: -180.542 bonds (distance) P-C4' energy: -155.470 flat angles C4'-P-C4' energy: -176.928 flat angles P-C4'-P energy: -112.981 tors. eta vs tors. theta energy: -187.371 Dist. restrs. and SS energy: 23.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2326.861717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.861717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.181943 (E_RNA) where: Base-Base interactions energy: -1610.272 where: short stacking energy: -697.302 Base-Backbone interact. energy: -0.290 local terms energy: -737.620047 where: bonds (distance) C4'-P energy: -155.628 bonds (distance) P-C4' energy: -145.039 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -95.845 tors. eta vs tors. theta energy: -182.920 Dist. restrs. and SS energy: 21.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2301.517543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.517543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.401923 (E_RNA) where: Base-Base interactions energy: -1579.400 where: short stacking energy: -647.776 Base-Backbone interact. energy: -1.819 local terms energy: -745.182880 where: bonds (distance) C4'-P energy: -144.565 bonds (distance) P-C4' energy: -150.307 flat angles C4'-P-C4' energy: -160.248 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -195.752 Dist. restrs. and SS energy: 24.884 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2128.331326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.331326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.177467 (E_RNA) where: Base-Base interactions energy: -1475.803 where: short stacking energy: -605.380 Base-Backbone interact. energy: -0.891 local terms energy: -689.483360 where: bonds (distance) C4'-P energy: -143.039 bonds (distance) P-C4' energy: -137.950 flat angles C4'-P-C4' energy: -165.106 flat angles P-C4'-P energy: -84.282 tors. eta vs tors. theta energy: -159.106 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2057.590373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.590373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.103341 (E_RNA) where: Base-Base interactions energy: -1418.738 where: short stacking energy: -602.636 Base-Backbone interact. energy: -1.256 local terms energy: -662.109293 where: bonds (distance) C4'-P energy: -136.796 bonds (distance) P-C4' energy: -144.707 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -159.834 Dist. restrs. and SS energy: 24.513 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1869.764934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.764934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.014461 (E_RNA) where: Base-Base interactions energy: -1283.229 where: short stacking energy: -518.272 Base-Backbone interact. energy: 1.949 local terms energy: -615.734896 where: bonds (distance) C4'-P energy: -146.911 bonds (distance) P-C4' energy: -129.264 flat angles C4'-P-C4' energy: -136.874 flat angles P-C4'-P energy: -86.331 tors. eta vs tors. theta energy: -116.355 Dist. restrs. and SS energy: 27.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1760.865814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.865814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.962533 (E_RNA) where: Base-Base interactions energy: -1219.325 where: short stacking energy: -485.108 Base-Backbone interact. energy: 10.544 local terms energy: -604.181264 where: bonds (distance) C4'-P energy: -139.889 bonds (distance) P-C4' energy: -117.129 flat angles C4'-P-C4' energy: -149.816 flat angles P-C4'-P energy: -76.763 tors. eta vs tors. theta energy: -120.584 Dist. restrs. and SS energy: 52.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2646.970712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.554978 (E_RNA) where: Base-Base interactions energy: -1797.671 where: short stacking energy: -791.812 Base-Backbone interact. energy: 0.099 local terms energy: -900.983134 where: bonds (distance) C4'-P energy: -183.279 bonds (distance) P-C4' energy: -159.493 flat angles C4'-P-C4' energy: -196.464 flat angles P-C4'-P energy: -124.150 tors. eta vs tors. theta energy: -237.597 Dist. restrs. and SS energy: 51.584 (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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2589.432352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.432352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.924642 (E_RNA) where: Base-Base interactions energy: -1762.147 where: short stacking energy: -754.552 Base-Backbone interact. energy: -3.312 local terms energy: -844.465648 where: bonds (distance) C4'-P energy: -166.679 bonds (distance) P-C4' energy: -166.536 flat angles C4'-P-C4' energy: -178.099 flat angles P-C4'-P energy: -121.643 tors. eta vs tors. theta energy: -211.509 Dist. restrs. and SS energy: 20.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2515.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.633371 (E_RNA) where: Base-Base interactions energy: -1769.226 where: short stacking energy: -733.753 Base-Backbone interact. energy: -0.227 local terms energy: -807.180240 where: bonds (distance) C4'-P energy: -166.434 bonds (distance) P-C4' energy: -154.266 flat angles C4'-P-C4' energy: -182.648 flat angles P-C4'-P energy: -106.494 tors. eta vs tors. theta energy: -197.339 Dist. restrs. and SS energy: 61.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2430.961166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.961166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.562559 (E_RNA) where: Base-Base interactions energy: -1666.238 where: short stacking energy: -741.726 Base-Backbone interact. energy: 0.149 local terms energy: -785.473233 where: bonds (distance) C4'-P energy: -135.484 bonds (distance) P-C4' energy: -158.023 flat angles C4'-P-C4' energy: -174.986 flat angles P-C4'-P energy: -109.384 tors. eta vs tors. theta energy: -207.596 Dist. restrs. and SS energy: 20.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2383.384204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.384204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.736979 (E_RNA) where: Base-Base interactions energy: -1613.946 where: short stacking energy: -665.271 Base-Backbone interact. energy: -2.624 local terms energy: -783.167316 where: bonds (distance) C4'-P energy: -146.337 bonds (distance) P-C4' energy: -161.699 flat angles C4'-P-C4' energy: -164.361 flat angles P-C4'-P energy: -112.509 tors. eta vs tors. theta energy: -198.261 Dist. restrs. and SS energy: 16.353 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2299.271795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.271795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.909216 (E_RNA) where: Base-Base interactions energy: -1566.937 where: short stacking energy: -662.976 Base-Backbone interact. energy: -1.421 local terms energy: -751.551142 where: bonds (distance) C4'-P energy: -138.459 bonds (distance) P-C4' energy: -157.821 flat angles C4'-P-C4' energy: -172.249 flat angles P-C4'-P energy: -99.804 tors. eta vs tors. theta energy: -183.219 Dist. restrs. and SS energy: 20.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2157.079083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.043810 (E_RNA) where: Base-Base interactions energy: -1493.194 where: short stacking energy: -635.341 Base-Backbone interact. energy: -1.485 local terms energy: -692.364528 where: bonds (distance) C4'-P energy: -137.325 bonds (distance) P-C4' energy: -136.392 flat angles C4'-P-C4' energy: -158.439 flat angles P-C4'-P energy: -97.488 tors. eta vs tors. theta energy: -162.721 Dist. restrs. and SS energy: 29.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -2022.043710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.043710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.099020 (E_RNA) where: Base-Base interactions energy: -1373.286 where: short stacking energy: -567.441 Base-Backbone interact. energy: -2.430 local terms energy: -679.382848 where: bonds (distance) C4'-P energy: -138.902 bonds (distance) P-C4' energy: -153.680 flat angles C4'-P-C4' energy: -157.301 flat angles P-C4'-P energy: -83.616 tors. eta vs tors. theta energy: -145.884 Dist. restrs. and SS energy: 33.055 (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: 20 Temperature: 1.300000 Total energy: -1862.768322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.768322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.679000 (E_RNA) where: Base-Base interactions energy: -1252.385 where: short stacking energy: -491.453 Base-Backbone interact. energy: -2.579 local terms energy: -631.715737 where: bonds (distance) C4'-P energy: -150.417 bonds (distance) P-C4' energy: -146.484 flat angles C4'-P-C4' energy: -142.531 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -110.423 Dist. restrs. and SS energy: 23.911 (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: 20 Temperature: 1.350000 Total energy: -1860.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.558381 (E_RNA) where: Base-Base interactions energy: -1264.151 where: short stacking energy: -505.818 Base-Backbone interact. energy: 0.923 local terms energy: -638.330338 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -140.946 flat angles C4'-P-C4' energy: -149.540 flat angles P-C4'-P energy: -101.732 tors. eta vs tors. theta energy: -126.796 Dist. restrs. and SS energy: 41.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2638.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.552842 (E_RNA) where: Base-Base interactions energy: -1817.644 where: short stacking energy: -790.521 Base-Backbone interact. energy: -3.736 local terms energy: -861.173701 where: bonds (distance) C4'-P energy: -172.618 bonds (distance) P-C4' energy: -168.200 flat angles C4'-P-C4' energy: -172.066 flat angles P-C4'-P energy: -124.305 tors. eta vs tors. theta energy: -223.985 Dist. restrs. and SS energy: 44.061 (S_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: 21 Temperature: 0.950000 Total energy: -2570.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.998985 (E_RNA) where: Base-Base interactions energy: -1756.271 where: short stacking energy: -726.487 Base-Backbone interact. energy: -3.193 local terms energy: -827.534414 where: bonds (distance) C4'-P energy: -169.451 bonds (distance) P-C4' energy: -164.290 flat angles C4'-P-C4' energy: -179.649 flat angles P-C4'-P energy: -109.474 tors. eta vs tors. theta energy: -204.670 Dist. restrs. and SS energy: 16.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2543.739619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.739619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.407839 (E_RNA) where: Base-Base interactions energy: -1728.479 where: short stacking energy: -738.447 Base-Backbone interact. energy: -4.911 local terms energy: -861.018244 where: bonds (distance) C4'-P energy: -167.644 bonds (distance) P-C4' energy: -179.286 flat angles C4'-P-C4' energy: -189.632 flat angles P-C4'-P energy: -111.238 tors. eta vs tors. theta energy: -213.218 Dist. restrs. and SS energy: 50.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2440.824298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.824298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.083738 (E_RNA) where: Base-Base interactions energy: -1643.963 where: short stacking energy: -701.561 Base-Backbone interact. energy: -1.065 local terms energy: -808.055461 where: bonds (distance) C4'-P energy: -156.651 bonds (distance) P-C4' energy: -167.587 flat angles C4'-P-C4' energy: -174.163 flat angles P-C4'-P energy: -113.908 tors. eta vs tors. theta energy: -195.745 Dist. restrs. and SS energy: 12.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2417.476090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.476090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.539198 (E_RNA) where: Base-Base interactions energy: -1657.915 where: short stacking energy: -701.518 Base-Backbone interact. energy: 0.325 local terms energy: -782.949485 where: bonds (distance) C4'-P energy: -148.901 bonds (distance) P-C4' energy: -177.830 flat angles C4'-P-C4' energy: -164.835 flat angles P-C4'-P energy: -106.031 tors. eta vs tors. theta energy: -185.353 Dist. restrs. and SS energy: 23.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2262.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.399567 (E_RNA) where: Base-Base interactions energy: -1550.710 where: short stacking energy: -659.010 Base-Backbone interact. energy: -0.525 local terms energy: -731.164069 where: bonds (distance) C4'-P energy: -140.452 bonds (distance) P-C4' energy: -149.227 flat angles C4'-P-C4' energy: -174.318 flat angles P-C4'-P energy: -111.923 tors. eta vs tors. theta energy: -155.244 Dist. restrs. and SS energy: 19.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2135.371040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.371040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.457578 (E_RNA) where: Base-Base interactions energy: -1453.615 where: short stacking energy: -613.937 Base-Backbone interact. energy: 1.914 local terms energy: -718.757381 where: bonds (distance) C4'-P energy: -138.078 bonds (distance) P-C4' energy: -152.740 flat angles C4'-P-C4' energy: -151.340 flat angles P-C4'-P energy: -102.966 tors. eta vs tors. theta energy: -173.634 Dist. restrs. and SS energy: 35.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1988.382934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.382934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.033129 (E_RNA) where: Base-Base interactions energy: -1346.235 where: short stacking energy: -559.964 Base-Backbone interact. energy: -0.525 local terms energy: -677.273686 where: bonds (distance) C4'-P energy: -145.998 bonds (distance) P-C4' energy: -147.006 flat angles C4'-P-C4' energy: -154.563 flat angles P-C4'-P energy: -96.193 tors. eta vs tors. theta energy: -133.513 Dist. restrs. and SS energy: 35.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1995.985452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.985452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.954340 (E_RNA) where: Base-Base interactions energy: -1383.245 where: short stacking energy: -580.460 Base-Backbone interact. energy: -1.918 local terms energy: -632.791692 where: bonds (distance) C4'-P energy: -139.886 bonds (distance) P-C4' energy: -123.421 flat angles C4'-P-C4' energy: -143.077 flat angles P-C4'-P energy: -71.494 tors. eta vs tors. theta energy: -154.915 Dist. restrs. and SS energy: 21.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1833.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.270698 (E_RNA) where: Base-Base interactions energy: -1249.741 where: short stacking energy: -505.504 Base-Backbone interact. energy: -4.157 local terms energy: -618.373062 where: bonds (distance) C4'-P energy: -127.997 bonds (distance) P-C4' energy: -147.776 flat angles C4'-P-C4' energy: -142.197 flat angles P-C4'-P energy: -99.084 tors. eta vs tors. theta energy: -101.318 Dist. restrs. and SS energy: 38.584 (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: 22 Temperature: 0.900000 Total energy: -2679.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.453192 (E_RNA) where: Base-Base interactions energy: -1839.288 where: short stacking energy: -756.302 Base-Backbone interact. energy: -5.560 local terms energy: -854.605194 where: bonds (distance) C4'-P energy: -178.757 bonds (distance) P-C4' energy: -171.634 flat angles C4'-P-C4' energy: -178.342 flat angles P-C4'-P energy: -122.709 tors. eta vs tors. theta energy: -203.164 Dist. restrs. and SS energy: 19.653 (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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2576.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.516570 (E_RNA) where: Base-Base interactions energy: -1771.864 where: short stacking energy: -788.414 Base-Backbone interact. energy: -0.996 local terms energy: -850.656366 where: bonds (distance) C4'-P energy: -154.959 bonds (distance) P-C4' energy: -165.313 flat angles C4'-P-C4' energy: -182.386 flat angles P-C4'-P energy: -126.969 tors. eta vs tors. theta energy: -221.029 Dist. restrs. and SS energy: 47.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2531.649494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.649494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.646875 (E_RNA) where: Base-Base interactions energy: -1698.667 where: short stacking energy: -741.248 Base-Backbone interact. energy: -1.250 local terms energy: -843.729976 where: bonds (distance) C4'-P energy: -159.271 bonds (distance) P-C4' energy: -165.097 flat angles C4'-P-C4' energy: -188.574 flat angles P-C4'-P energy: -124.879 tors. eta vs tors. theta energy: -205.909 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2447.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.826317 (E_RNA) where: Base-Base interactions energy: -1719.301 where: short stacking energy: -749.684 Base-Backbone interact. energy: 2.752 local terms energy: -793.276635 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -138.889 flat angles C4'-P-C4' energy: -186.924 flat angles P-C4'-P energy: -112.431 tors. eta vs tors. theta energy: -210.315 Dist. restrs. and SS energy: 62.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2429.003788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.003788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.405900 (E_RNA) where: Base-Base interactions energy: -1633.346 where: short stacking energy: -686.668 Base-Backbone interact. energy: -1.595 local terms energy: -809.464056 where: bonds (distance) C4'-P energy: -139.091 bonds (distance) P-C4' energy: -175.658 flat angles C4'-P-C4' energy: -169.355 flat angles P-C4'-P energy: -118.971 tors. eta vs tors. theta energy: -206.388 Dist. restrs. and SS energy: 15.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2271.657954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.149642 (E_RNA) where: Base-Base interactions energy: -1549.283 where: short stacking energy: -645.656 Base-Backbone interact. energy: -0.321 local terms energy: -730.545667 where: bonds (distance) C4'-P energy: -134.833 bonds (distance) P-C4' energy: -149.179 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -106.472 tors. eta vs tors. theta energy: -178.286 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2138.159342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.159342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.932870 (E_RNA) where: Base-Base interactions energy: -1510.645 where: short stacking energy: -638.597 Base-Backbone interact. energy: 2.378 local terms energy: -661.666224 where: bonds (distance) C4'-P energy: -121.988 bonds (distance) P-C4' energy: -132.006 flat angles C4'-P-C4' energy: -158.216 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -159.190 Dist. restrs. and SS energy: 31.774 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2023.066268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.066268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.020701 (E_RNA) where: Base-Base interactions energy: -1388.909 where: short stacking energy: -578.810 Base-Backbone interact. energy: -0.974 local terms energy: -660.138108 where: bonds (distance) C4'-P energy: -136.807 bonds (distance) P-C4' energy: -130.222 flat angles C4'-P-C4' energy: -147.812 flat angles P-C4'-P energy: -88.087 tors. eta vs tors. theta energy: -157.210 Dist. restrs. and SS energy: 26.954 (S_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: 22 Temperature: 1.300000 Total energy: -2025.635096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.635096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.716127 (E_RNA) where: Base-Base interactions energy: -1440.801 where: short stacking energy: -616.054 Base-Backbone interact. energy: -0.559 local terms energy: -603.355836 where: bonds (distance) C4'-P energy: -111.560 bonds (distance) P-C4' energy: -116.545 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -143.590 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1821.914664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.914664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.243638 (E_RNA) where: Base-Base interactions energy: -1281.497 where: short stacking energy: -510.992 Base-Backbone interact. energy: -4.764 local terms energy: -576.982663 where: bonds (distance) C4'-P energy: -130.778 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -125.837 flat angles P-C4'-P energy: -79.858 tors. eta vs tors. theta energy: -112.298 Dist. restrs. and SS energy: 41.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2718.350961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.350961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.463371 (E_RNA) where: Base-Base interactions energy: -1838.572 where: short stacking energy: -769.464 Base-Backbone interact. energy: -6.546 local terms energy: -884.344914 where: bonds (distance) C4'-P energy: -181.556 bonds (distance) P-C4' energy: -182.360 flat angles C4'-P-C4' energy: -179.090 flat angles P-C4'-P energy: -127.226 tors. eta vs tors. theta energy: -214.113 Dist. restrs. and SS energy: 11.112 (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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2661.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.237762 (E_RNA) where: Base-Base interactions energy: -1799.930 where: short stacking energy: -787.979 Base-Backbone interact. energy: -3.221 local terms energy: -876.086724 where: bonds (distance) C4'-P energy: -168.484 bonds (distance) P-C4' energy: -159.177 flat angles C4'-P-C4' energy: -193.954 flat angles P-C4'-P energy: -121.599 tors. eta vs tors. theta energy: -232.873 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2515.040289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.040289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.447258 (E_RNA) where: Base-Base interactions energy: -1743.631 where: short stacking energy: -775.656 Base-Backbone interact. energy: 0.582 local terms energy: -810.398348 where: bonds (distance) C4'-P energy: -160.506 bonds (distance) P-C4' energy: -157.614 flat angles C4'-P-C4' energy: -169.702 flat angles P-C4'-P energy: -112.634 tors. eta vs tors. theta energy: -209.942 Dist. restrs. and SS energy: 38.407 (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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2458.116633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.116633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.497912 (E_RNA) where: Base-Base interactions energy: -1685.515 where: short stacking energy: -722.169 Base-Backbone interact. energy: 2.210 local terms energy: -832.193209 where: bonds (distance) C4'-P energy: -149.812 bonds (distance) P-C4' energy: -162.470 flat angles C4'-P-C4' energy: -180.776 flat angles P-C4'-P energy: -131.143 tors. eta vs tors. theta energy: -207.992 Dist. restrs. and SS energy: 57.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2420.576831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.576831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.315705 (E_RNA) where: Base-Base interactions energy: -1656.742 where: short stacking energy: -709.422 Base-Backbone interact. energy: 1.733 local terms energy: -781.307635 where: bonds (distance) C4'-P energy: -145.009 bonds (distance) P-C4' energy: -158.727 flat angles C4'-P-C4' energy: -168.493 flat angles P-C4'-P energy: -98.023 tors. eta vs tors. theta energy: -211.056 Dist. restrs. and SS energy: 15.739 (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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2307.825624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.825624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.718151 (E_RNA) where: Base-Base interactions energy: -1572.788 where: short stacking energy: -652.948 Base-Backbone interact. energy: -4.330 local terms energy: -743.600478 where: bonds (distance) C4'-P energy: -134.386 bonds (distance) P-C4' energy: -151.872 flat angles C4'-P-C4' energy: -176.610 flat angles P-C4'-P energy: -109.705 tors. eta vs tors. theta energy: -171.028 Dist. restrs. and SS energy: 12.893 (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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2145.793650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.793650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.585391 (E_RNA) where: Base-Base interactions energy: -1489.122 where: short stacking energy: -598.765 Base-Backbone interact. energy: -3.441 local terms energy: -682.022867 where: bonds (distance) C4'-P energy: -141.868 bonds (distance) P-C4' energy: -152.453 flat angles C4'-P-C4' energy: -141.320 flat angles P-C4'-P energy: -82.146 tors. eta vs tors. theta energy: -164.236 Dist. restrs. and SS energy: 28.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2070.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.218683 (E_RNA) where: Base-Base interactions energy: -1417.441 where: short stacking energy: -577.848 Base-Backbone interact. energy: -1.537 local terms energy: -680.240790 where: bonds (distance) C4'-P energy: -136.002 bonds (distance) P-C4' energy: -138.014 flat angles C4'-P-C4' energy: -150.034 flat angles P-C4'-P energy: -94.681 tors. eta vs tors. theta energy: -161.510 Dist. restrs. and SS energy: 28.668 (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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -2036.964661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.964661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.488425 (E_RNA) where: Base-Base interactions energy: -1427.132 where: short stacking energy: -585.176 Base-Backbone interact. energy: -1.891 local terms energy: -619.465409 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -121.240 flat angles C4'-P-C4' energy: -158.032 flat angles P-C4'-P energy: -75.553 tors. eta vs tors. theta energy: -149.912 Dist. restrs. and SS energy: 11.524 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1870.574333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.574333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.580524 (E_RNA) where: Base-Base interactions energy: -1308.288 where: short stacking energy: -530.678 Base-Backbone interact. energy: 0.261 local terms energy: -582.554149 where: bonds (distance) C4'-P energy: -122.313 bonds (distance) P-C4' energy: -140.169 flat angles C4'-P-C4' energy: -131.715 flat angles P-C4'-P energy: -63.026 tors. eta vs tors. theta energy: -125.331 Dist. restrs. and SS energy: 20.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2689.391418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.391418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.782257 (E_RNA) where: Base-Base interactions energy: -1852.501 where: short stacking energy: -756.912 Base-Backbone interact. energy: -6.617 local terms energy: -843.664143 where: bonds (distance) C4'-P energy: -177.529 bonds (distance) P-C4' energy: -179.389 flat angles C4'-P-C4' energy: -181.636 flat angles P-C4'-P energy: -103.971 tors. eta vs tors. theta energy: -201.139 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2668.547537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.547537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.946241 (E_RNA) where: Base-Base interactions energy: -1803.440 where: short stacking energy: -804.656 Base-Backbone interact. energy: -1.441 local terms energy: -879.064891 where: bonds (distance) C4'-P energy: -186.048 bonds (distance) P-C4' energy: -147.616 flat angles C4'-P-C4' energy: -183.814 flat angles P-C4'-P energy: -116.943 tors. eta vs tors. theta energy: -244.645 Dist. restrs. and SS energy: 15.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2547.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.029936 (E_RNA) where: Base-Base interactions energy: -1749.480 where: short stacking energy: -756.885 Base-Backbone interact. energy: 2.378 local terms energy: -839.927919 where: bonds (distance) C4'-P energy: -153.458 bonds (distance) P-C4' energy: -164.996 flat angles C4'-P-C4' energy: -186.531 flat angles P-C4'-P energy: -117.337 tors. eta vs tors. theta energy: -217.606 Dist. restrs. and SS energy: 39.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2411.757615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.154322 (E_RNA) where: Base-Base interactions energy: -1673.634 where: short stacking energy: -730.218 Base-Backbone interact. energy: -1.172 local terms energy: -792.348661 where: bonds (distance) C4'-P energy: -146.504 bonds (distance) P-C4' energy: -167.583 flat angles C4'-P-C4' energy: -175.979 flat angles P-C4'-P energy: -109.879 tors. eta vs tors. theta energy: -192.404 Dist. restrs. and SS energy: 55.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2423.077876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.077876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.419150 (E_RNA) where: Base-Base interactions energy: -1671.358 where: short stacking energy: -718.538 Base-Backbone interact. energy: -3.957 local terms energy: -766.104140 where: bonds (distance) C4'-P energy: -145.241 bonds (distance) P-C4' energy: -143.233 flat angles C4'-P-C4' energy: -172.064 flat angles P-C4'-P energy: -111.966 tors. eta vs tors. theta energy: -193.600 Dist. restrs. and SS energy: 18.341 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2330.429592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.527786 (E_RNA) where: Base-Base interactions energy: -1538.772 where: short stacking energy: -675.807 Base-Backbone interact. energy: -2.425 local terms energy: -802.330490 where: bonds (distance) C4'-P energy: -165.388 bonds (distance) P-C4' energy: -141.023 flat angles C4'-P-C4' energy: -185.484 flat angles P-C4'-P energy: -121.619 tors. eta vs tors. theta energy: -188.816 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2205.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.950337 (E_RNA) where: Base-Base interactions energy: -1522.224 where: short stacking energy: -615.511 Base-Backbone interact. energy: -3.398 local terms energy: -709.328159 where: bonds (distance) C4'-P energy: -129.816 bonds (distance) P-C4' energy: -160.957 flat angles C4'-P-C4' energy: -152.875 flat angles P-C4'-P energy: -99.292 tors. eta vs tors. theta energy: -166.388 Dist. restrs. and SS energy: 29.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2008.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.656059 (E_RNA) where: Base-Base interactions energy: -1386.781 where: short stacking energy: -575.172 Base-Backbone interact. energy: -2.344 local terms energy: -643.530635 where: bonds (distance) C4'-P energy: -128.640 bonds (distance) P-C4' energy: -153.369 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -138.872 Dist. restrs. and SS energy: 24.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1966.101721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.101721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.911079 (E_RNA) where: Base-Base interactions energy: -1351.097 where: short stacking energy: -547.126 Base-Backbone interact. energy: 0.847 local terms energy: -626.660814 where: bonds (distance) C4'-P energy: -132.954 bonds (distance) P-C4' energy: -133.225 flat angles C4'-P-C4' energy: -122.013 flat angles P-C4'-P energy: -96.172 tors. eta vs tors. theta energy: -142.296 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1908.739385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.739385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.897555 (E_RNA) where: Base-Base interactions energy: -1339.580 where: short stacking energy: -526.251 Base-Backbone interact. energy: 4.156 local terms energy: -598.474229 where: bonds (distance) C4'-P energy: -129.000 bonds (distance) P-C4' energy: -136.454 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -87.752 tors. eta vs tors. theta energy: -124.756 Dist. restrs. and SS energy: 25.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2737.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.931775 (E_RNA) where: Base-Base interactions energy: -1886.201 where: short stacking energy: -794.989 Base-Backbone interact. energy: -3.176 local terms energy: -860.553957 where: bonds (distance) C4'-P energy: -179.735 bonds (distance) P-C4' energy: -161.594 flat angles C4'-P-C4' energy: -182.829 flat angles P-C4'-P energy: -118.967 tors. eta vs tors. theta energy: -217.429 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2674.391590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.391590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.258570 (E_RNA) where: Base-Base interactions energy: -1806.397 where: short stacking energy: -792.273 Base-Backbone interact. energy: -4.688 local terms energy: -875.174419 where: bonds (distance) C4'-P energy: -168.606 bonds (distance) P-C4' energy: -167.035 flat angles C4'-P-C4' energy: -181.336 flat angles P-C4'-P energy: -129.899 tors. eta vs tors. theta energy: -228.299 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2548.954531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.954531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.580492 (E_RNA) where: Base-Base interactions energy: -1757.112 where: short stacking energy: -740.112 Base-Backbone interact. energy: -1.667 local terms energy: -818.802220 where: bonds (distance) C4'-P energy: -158.313 bonds (distance) P-C4' energy: -163.578 flat angles C4'-P-C4' energy: -178.383 flat angles P-C4'-P energy: -108.086 tors. eta vs tors. theta energy: -210.443 Dist. restrs. and SS energy: 28.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2521.487856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.487856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.607905 (E_RNA) where: Base-Base interactions energy: -1729.157 where: short stacking energy: -727.135 Base-Backbone interact. energy: -1.229 local terms energy: -808.221990 where: bonds (distance) C4'-P energy: -143.192 bonds (distance) P-C4' energy: -156.272 flat angles C4'-P-C4' energy: -173.712 flat angles P-C4'-P energy: -122.162 tors. eta vs tors. theta energy: -212.883 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2327.335706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.335706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.157933 (E_RNA) where: Base-Base interactions energy: -1585.101 where: short stacking energy: -691.400 Base-Backbone interact. energy: -2.490 local terms energy: -793.566787 where: bonds (distance) C4'-P energy: -165.099 bonds (distance) P-C4' energy: -145.235 flat angles C4'-P-C4' energy: -180.844 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -203.949 Dist. restrs. and SS energy: 53.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2313.561384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.561384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.104387 (E_RNA) where: Base-Base interactions energy: -1562.305 where: short stacking energy: -672.914 Base-Backbone interact. energy: 4.022 local terms energy: -764.820819 where: bonds (distance) C4'-P energy: -168.296 bonds (distance) P-C4' energy: -156.047 flat angles C4'-P-C4' energy: -158.350 flat angles P-C4'-P energy: -107.544 tors. eta vs tors. theta energy: -174.584 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2256.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.052630 (E_RNA) where: Base-Base interactions energy: -1566.664 where: short stacking energy: -671.599 Base-Backbone interact. energy: -1.660 local terms energy: -718.728586 where: bonds (distance) C4'-P energy: -157.276 bonds (distance) P-C4' energy: -133.512 flat angles C4'-P-C4' energy: -154.057 flat angles P-C4'-P energy: -94.446 tors. eta vs tors. theta energy: -179.438 Dist. restrs. and SS energy: 30.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2118.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.339936 (E_RNA) where: Base-Base interactions energy: -1474.027 where: short stacking energy: -620.966 Base-Backbone interact. energy: -2.429 local terms energy: -659.883378 where: bonds (distance) C4'-P energy: -135.855 bonds (distance) P-C4' energy: -120.613 flat angles C4'-P-C4' energy: -135.696 flat angles P-C4'-P energy: -101.010 tors. eta vs tors. theta energy: -166.710 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1886.349348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.349348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.137778 (E_RNA) where: Base-Base interactions energy: -1282.070 where: short stacking energy: -534.895 Base-Backbone interact. energy: 2.716 local terms energy: -636.784067 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -137.529 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -82.875 tors. eta vs tors. theta energy: -140.037 Dist. restrs. and SS energy: 29.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1897.541880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.541880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.808073 (E_RNA) where: Base-Base interactions energy: -1302.119 where: short stacking energy: -511.011 Base-Backbone interact. energy: -1.828 local terms energy: -614.860770 where: bonds (distance) C4'-P energy: -120.516 bonds (distance) P-C4' energy: -144.017 flat angles C4'-P-C4' energy: -148.696 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -129.831 Dist. restrs. and SS energy: 21.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2762.420100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.420100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.213203 (E_RNA) where: Base-Base interactions energy: -1856.030 where: short stacking energy: -821.552 Base-Backbone interact. energy: -4.344 local terms energy: -912.839184 where: bonds (distance) C4'-P energy: -175.686 bonds (distance) P-C4' energy: -168.323 flat angles C4'-P-C4' energy: -191.492 flat angles P-C4'-P energy: -129.694 tors. eta vs tors. theta energy: -247.644 Dist. restrs. and SS energy: 10.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2626.725756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.725756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.891052 (E_RNA) where: Base-Base interactions energy: -1791.345 where: short stacking energy: -745.900 Base-Backbone interact. energy: -2.843 local terms energy: -842.702680 where: bonds (distance) C4'-P energy: -162.359 bonds (distance) P-C4' energy: -169.549 flat angles C4'-P-C4' energy: -189.051 flat angles P-C4'-P energy: -118.590 tors. eta vs tors. theta energy: -203.154 Dist. restrs. and SS energy: 10.165 (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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2597.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.533640 (E_RNA) where: Base-Base interactions energy: -1782.124 where: short stacking energy: -777.423 Base-Backbone interact. energy: -0.304 local terms energy: -841.105521 where: bonds (distance) C4'-P energy: -166.250 bonds (distance) P-C4' energy: -149.117 flat angles C4'-P-C4' energy: -191.143 flat angles P-C4'-P energy: -117.948 tors. eta vs tors. theta energy: -216.647 Dist. restrs. and SS energy: 26.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2511.870842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.870842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.498889 (E_RNA) where: Base-Base interactions energy: -1726.194 where: short stacking energy: -732.130 Base-Backbone interact. energy: -1.360 local terms energy: -804.945038 where: bonds (distance) C4'-P energy: -148.636 bonds (distance) P-C4' energy: -162.239 flat angles C4'-P-C4' energy: -173.634 flat angles P-C4'-P energy: -100.094 tors. eta vs tors. theta energy: -220.342 Dist. restrs. and SS energy: 20.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2348.791136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.791136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.027810 (E_RNA) where: Base-Base interactions energy: -1607.971 where: short stacking energy: -675.500 Base-Backbone interact. energy: -0.764 local terms energy: -750.292417 where: bonds (distance) C4'-P energy: -145.214 bonds (distance) P-C4' energy: -153.567 flat angles C4'-P-C4' energy: -153.614 flat angles P-C4'-P energy: -118.638 tors. eta vs tors. theta energy: -179.259 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2227.903083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.903083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.277918 (E_RNA) where: Base-Base interactions energy: -1527.336 where: short stacking energy: -648.661 Base-Backbone interact. energy: 1.974 local terms energy: -755.916545 where: bonds (distance) C4'-P energy: -163.884 bonds (distance) P-C4' energy: -137.664 flat angles C4'-P-C4' energy: -164.683 flat angles P-C4'-P energy: -95.063 tors. eta vs tors. theta energy: -194.623 Dist. restrs. and SS energy: 53.375 (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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2246.307436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.307436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.141990 (E_RNA) where: Base-Base interactions energy: -1516.633 where: short stacking energy: -614.558 Base-Backbone interact. energy: -2.370 local terms energy: -756.138995 where: bonds (distance) C4'-P energy: -136.941 bonds (distance) P-C4' energy: -148.560 flat angles C4'-P-C4' energy: -174.224 flat angles P-C4'-P energy: -114.541 tors. eta vs tors. theta energy: -181.874 Dist. restrs. and SS energy: 28.835 (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: 26 Temperature: 1.250000 Total energy: -2116.281716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.281716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.322959 (E_RNA) where: Base-Base interactions energy: -1450.998 where: short stacking energy: -614.056 Base-Backbone interact. energy: -3.699 local terms energy: -678.626159 where: bonds (distance) C4'-P energy: -129.402 bonds (distance) P-C4' energy: -138.292 flat angles C4'-P-C4' energy: -157.856 flat angles P-C4'-P energy: -94.997 tors. eta vs tors. theta energy: -158.079 Dist. restrs. and SS energy: 17.041 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1948.094805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.711144 (E_RNA) where: Base-Base interactions energy: -1327.336 where: short stacking energy: -534.386 Base-Backbone interact. energy: -1.886 local terms energy: -652.489205 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -135.758 flat angles C4'-P-C4' energy: -160.366 flat angles P-C4'-P energy: -109.008 tors. eta vs tors. theta energy: -130.986 Dist. restrs. and SS energy: 33.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1955.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.106125 (E_RNA) where: Base-Base interactions energy: -1352.467 where: short stacking energy: -568.933 Base-Backbone interact. energy: 0.723 local terms energy: -610.362141 where: bonds (distance) C4'-P energy: -115.869 bonds (distance) P-C4' energy: -150.409 flat angles C4'-P-C4' energy: -137.245 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -149.791 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2782.469480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.469480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.466832 (E_RNA) where: Base-Base interactions energy: -1893.702 where: short stacking energy: -858.533 Base-Backbone interact. energy: -1.527 local terms energy: -895.238296 where: bonds (distance) C4'-P energy: -165.320 bonds (distance) P-C4' energy: -162.727 flat angles C4'-P-C4' energy: -197.914 flat angles P-C4'-P energy: -135.695 tors. eta vs tors. theta energy: -233.581 Dist. restrs. and SS energy: 7.997 (S_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: 27 Temperature: 0.950000 Total energy: -2602.818790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.818790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.948122 (E_RNA) where: Base-Base interactions energy: -1761.806 where: short stacking energy: -755.805 Base-Backbone interact. energy: -2.050 local terms energy: -846.091607 where: bonds (distance) C4'-P energy: -145.644 bonds (distance) P-C4' energy: -174.681 flat angles C4'-P-C4' energy: -189.480 flat angles P-C4'-P energy: -127.041 tors. eta vs tors. theta energy: -209.246 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2521.008154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.008154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.494698 (E_RNA) where: Base-Base interactions energy: -1718.573 where: short stacking energy: -748.436 Base-Backbone interact. energy: 4.081 local terms energy: -827.003437 where: bonds (distance) C4'-P energy: -174.438 bonds (distance) P-C4' energy: -150.598 flat angles C4'-P-C4' energy: -194.207 flat angles P-C4'-P energy: -111.991 tors. eta vs tors. theta energy: -195.769 Dist. restrs. and SS energy: 20.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2510.868934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.868934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.350318 (E_RNA) where: Base-Base interactions energy: -1700.667 where: short stacking energy: -728.830 Base-Backbone interact. energy: -3.360 local terms energy: -812.322719 where: bonds (distance) C4'-P energy: -157.655 bonds (distance) P-C4' energy: -160.895 flat angles C4'-P-C4' energy: -171.052 flat angles P-C4'-P energy: -111.534 tors. eta vs tors. theta energy: -211.185 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2340.694484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.694484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.310560 (E_RNA) where: Base-Base interactions energy: -1578.955 where: short stacking energy: -682.392 Base-Backbone interact. energy: -1.277 local terms energy: -773.078894 where: bonds (distance) C4'-P energy: -154.256 bonds (distance) P-C4' energy: -156.276 flat angles C4'-P-C4' energy: -178.136 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -184.093 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2385.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.958689 (E_RNA) where: Base-Base interactions energy: -1637.925 where: short stacking energy: -682.183 Base-Backbone interact. energy: -2.633 local terms energy: -772.400802 where: bonds (distance) C4'-P energy: -158.774 bonds (distance) P-C4' energy: -139.195 flat angles C4'-P-C4' energy: -171.370 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -196.262 Dist. restrs. and SS energy: 27.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2134.907713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.907713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.540827 (E_RNA) where: Base-Base interactions energy: -1485.011 where: short stacking energy: -633.461 Base-Backbone interact. energy: -0.197 local terms energy: -684.332836 where: bonds (distance) C4'-P energy: -131.845 bonds (distance) P-C4' energy: -137.121 flat angles C4'-P-C4' energy: -165.611 flat angles P-C4'-P energy: -79.809 tors. eta vs tors. theta energy: -169.946 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2124.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.246715 (E_RNA) where: Base-Base interactions energy: -1471.426 where: short stacking energy: -610.208 Base-Backbone interact. energy: 2.724 local terms energy: -669.544854 where: bonds (distance) C4'-P energy: -138.704 bonds (distance) P-C4' energy: -132.508 flat angles C4'-P-C4' energy: -154.041 flat angles P-C4'-P energy: -84.891 tors. eta vs tors. theta energy: -159.401 Dist. restrs. and SS energy: 13.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1871.431654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.431654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.867262 (E_RNA) where: Base-Base interactions energy: -1292.442 where: short stacking energy: -542.153 Base-Backbone interact. energy: 3.872 local terms energy: -629.297680 where: bonds (distance) C4'-P energy: -132.901 bonds (distance) P-C4' energy: -145.269 flat angles C4'-P-C4' energy: -135.269 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -123.989 Dist. restrs. and SS energy: 46.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1906.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.886353 (E_RNA) where: Base-Base interactions energy: -1318.855 where: short stacking energy: -540.630 Base-Backbone interact. energy: -1.541 local terms energy: -599.490729 where: bonds (distance) C4'-P energy: -134.906 bonds (distance) P-C4' energy: -120.427 flat angles C4'-P-C4' energy: -139.011 flat angles P-C4'-P energy: -87.024 tors. eta vs tors. theta energy: -118.122 Dist. restrs. and SS energy: 13.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2758.002068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.002068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.927278 (E_RNA) where: Base-Base interactions energy: -1872.529 where: short stacking energy: -808.500 Base-Backbone interact. energy: -1.324 local terms energy: -894.074561 where: bonds (distance) C4'-P energy: -167.573 bonds (distance) P-C4' energy: -192.468 flat angles C4'-P-C4' energy: -193.808 flat angles P-C4'-P energy: -111.602 tors. eta vs tors. theta energy: -228.623 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2632.838390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.976068 (E_RNA) where: Base-Base interactions energy: -1799.870 where: short stacking energy: -762.961 Base-Backbone interact. energy: -1.787 local terms energy: -840.319120 where: bonds (distance) C4'-P energy: -173.354 bonds (distance) P-C4' energy: -147.122 flat angles C4'-P-C4' energy: -188.520 flat angles P-C4'-P energy: -127.814 tors. eta vs tors. theta energy: -203.508 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2590.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.876911 (E_RNA) where: Base-Base interactions energy: -1769.333 where: short stacking energy: -785.534 Base-Backbone interact. energy: 3.317 local terms energy: -833.861051 where: bonds (distance) C4'-P energy: -147.465 bonds (distance) P-C4' energy: -156.596 flat angles C4'-P-C4' energy: -188.935 flat angles P-C4'-P energy: -112.571 tors. eta vs tors. theta energy: -228.294 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2511.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.138434 (E_RNA) where: Base-Base interactions energy: -1704.189 where: short stacking energy: -745.311 Base-Backbone interact. energy: -4.866 local terms energy: -826.083539 where: bonds (distance) C4'-P energy: -154.596 bonds (distance) P-C4' energy: -156.105 flat angles C4'-P-C4' energy: -189.391 flat angles P-C4'-P energy: -108.144 tors. eta vs tors. theta energy: -217.847 Dist. restrs. and SS energy: 23.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2364.300930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.300930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.708941 (E_RNA) where: Base-Base interactions energy: -1635.524 where: short stacking energy: -707.065 Base-Backbone interact. energy: 1.736 local terms energy: -744.920333 where: bonds (distance) C4'-P energy: -142.678 bonds (distance) P-C4' energy: -138.675 flat angles C4'-P-C4' energy: -159.858 flat angles P-C4'-P energy: -98.253 tors. eta vs tors. theta energy: -205.457 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2359.537948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.537948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.208573 (E_RNA) where: Base-Base interactions energy: -1647.913 where: short stacking energy: -684.468 Base-Backbone interact. energy: 0.725 local terms energy: -733.020986 where: bonds (distance) C4'-P energy: -145.141 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -164.474 flat angles P-C4'-P energy: -102.076 tors. eta vs tors. theta energy: -196.667 Dist. restrs. and SS energy: 20.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2155.954204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.954204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.219686 (E_RNA) where: Base-Base interactions energy: -1471.057 where: short stacking energy: -635.945 Base-Backbone interact. energy: 0.362 local terms energy: -718.524628 where: bonds (distance) C4'-P energy: -131.032 bonds (distance) P-C4' energy: -159.458 flat angles C4'-P-C4' energy: -168.534 flat angles P-C4'-P energy: -96.318 tors. eta vs tors. theta energy: -163.182 Dist. restrs. and SS energy: 33.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2117.085714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.085714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.857775 (E_RNA) where: Base-Base interactions energy: -1443.953 where: short stacking energy: -600.885 Base-Backbone interact. energy: -0.317 local terms energy: -683.587927 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -133.279 flat angles C4'-P-C4' energy: -146.369 flat angles P-C4'-P energy: -109.245 tors. eta vs tors. theta energy: -146.363 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1893.764694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.764694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.373753 (E_RNA) where: Base-Base interactions energy: -1313.556 where: short stacking energy: -545.157 Base-Backbone interact. energy: 1.035 local terms energy: -626.852699 where: bonds (distance) C4'-P energy: -132.602 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -145.839 flat angles P-C4'-P energy: -79.524 tors. eta vs tors. theta energy: -141.794 Dist. restrs. and SS energy: 45.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1917.831929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.675171 (E_RNA) where: Base-Base interactions energy: -1315.224 where: short stacking energy: -519.354 Base-Backbone interact. energy: -2.201 local terms energy: -613.250005 where: bonds (distance) C4'-P energy: -144.138 bonds (distance) P-C4' energy: -117.578 flat angles C4'-P-C4' energy: -140.139 flat angles P-C4'-P energy: -83.097 tors. eta vs tors. theta energy: -128.298 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: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2782.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.808709 (E_RNA) where: Base-Base interactions energy: -1893.449 where: short stacking energy: -826.717 Base-Backbone interact. energy: -5.994 local terms energy: -890.365624 where: bonds (distance) C4'-P energy: -170.972 bonds (distance) P-C4' energy: -154.325 flat angles C4'-P-C4' energy: -207.994 flat angles P-C4'-P energy: -121.164 tors. eta vs tors. theta energy: -235.911 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2694.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.309131 (E_RNA) where: Base-Base interactions energy: -1833.491 where: short stacking energy: -765.015 Base-Backbone interact. energy: -3.965 local terms energy: -863.852216 where: bonds (distance) C4'-P energy: -160.189 bonds (distance) P-C4' energy: -177.759 flat angles C4'-P-C4' energy: -196.571 flat angles P-C4'-P energy: -117.491 tors. eta vs tors. theta energy: -211.842 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2560.857468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.857468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.654148 (E_RNA) where: Base-Base interactions energy: -1765.803 where: short stacking energy: -743.107 Base-Backbone interact. energy: -0.488 local terms energy: -806.362592 where: bonds (distance) C4'-P energy: -162.180 bonds (distance) P-C4' energy: -165.886 flat angles C4'-P-C4' energy: -182.594 flat angles P-C4'-P energy: -91.038 tors. eta vs tors. theta energy: -204.664 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2545.387696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.387696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.366122 (E_RNA) where: Base-Base interactions energy: -1757.530 where: short stacking energy: -718.800 Base-Backbone interact. energy: -0.012 local terms energy: -807.824509 where: bonds (distance) C4'-P energy: -157.541 bonds (distance) P-C4' energy: -160.467 flat angles C4'-P-C4' energy: -176.291 flat angles P-C4'-P energy: -100.854 tors. eta vs tors. theta energy: -212.671 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2400.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.163373 (E_RNA) where: Base-Base interactions energy: -1628.958 where: short stacking energy: -724.062 Base-Backbone interact. energy: -0.907 local terms energy: -781.297733 where: bonds (distance) C4'-P energy: -150.130 bonds (distance) P-C4' energy: -154.652 flat angles C4'-P-C4' energy: -180.155 flat angles P-C4'-P energy: -101.777 tors. eta vs tors. theta energy: -194.583 Dist. restrs. and SS energy: 10.599 (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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2310.875305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.875305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.426702 (E_RNA) where: Base-Base interactions energy: -1599.443 where: short stacking energy: -681.330 Base-Backbone interact. energy: 1.411 local terms energy: -729.394819 where: bonds (distance) C4'-P energy: -157.123 bonds (distance) P-C4' energy: -143.392 flat angles C4'-P-C4' energy: -163.528 flat angles P-C4'-P energy: -83.460 tors. eta vs tors. theta energy: -181.892 Dist. restrs. and SS energy: 16.551 (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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2172.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.968829 (E_RNA) where: Base-Base interactions energy: -1504.626 where: short stacking energy: -656.099 Base-Backbone interact. energy: 2.581 local terms energy: -694.923408 where: bonds (distance) C4'-P energy: -129.975 bonds (distance) P-C4' energy: -132.330 flat angles C4'-P-C4' energy: -166.546 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -188.854 Dist. restrs. and SS energy: 24.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2097.905589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.905589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.140294 (E_RNA) where: Base-Base interactions energy: -1423.021 where: short stacking energy: -598.742 Base-Backbone interact. energy: -2.295 local terms energy: -691.824398 where: bonds (distance) C4'-P energy: -137.610 bonds (distance) P-C4' energy: -152.733 flat angles C4'-P-C4' energy: -132.817 flat angles P-C4'-P energy: -102.083 tors. eta vs tors. theta energy: -166.582 Dist. restrs. and SS energy: 19.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1845.425573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.425573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.750613 (E_RNA) where: Base-Base interactions energy: -1259.386 where: short stacking energy: -532.401 Base-Backbone interact. energy: 3.117 local terms energy: -629.481294 where: bonds (distance) C4'-P energy: -126.575 bonds (distance) P-C4' energy: -137.913 flat angles C4'-P-C4' energy: -145.214 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 40.325 (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: 29 Temperature: 1.350000 Total energy: -1920.049117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.049117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.765439 (E_RNA) where: Base-Base interactions energy: -1375.247 where: short stacking energy: -535.278 Base-Backbone interact. energy: -0.158 local terms energy: -562.359911 where: bonds (distance) C4'-P energy: -123.874 bonds (distance) P-C4' energy: -112.049 flat angles C4'-P-C4' energy: -137.601 flat angles P-C4'-P energy: -87.991 tors. eta vs tors. theta energy: -100.844 Dist. restrs. and SS energy: 17.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2844.888801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.888801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.079604 (E_RNA) where: Base-Base interactions energy: -1921.048 where: short stacking energy: -868.690 Base-Backbone interact. energy: -3.603 local terms energy: -930.428661 where: bonds (distance) C4'-P energy: -175.283 bonds (distance) P-C4' energy: -184.791 flat angles C4'-P-C4' energy: -199.820 flat angles P-C4'-P energy: -116.740 tors. eta vs tors. theta energy: -253.795 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2713.587345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.587345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.929821 (E_RNA) where: Base-Base interactions energy: -1836.308 where: short stacking energy: -811.332 Base-Backbone interact. energy: -2.229 local terms energy: -880.392265 where: bonds (distance) C4'-P energy: -161.838 bonds (distance) P-C4' energy: -156.317 flat angles C4'-P-C4' energy: -189.209 flat angles P-C4'-P energy: -132.781 tors. eta vs tors. theta energy: -240.248 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2640.827926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.827926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.944158 (E_RNA) where: Base-Base interactions energy: -1825.972 where: short stacking energy: -765.554 Base-Backbone interact. energy: -2.662 local terms energy: -830.309396 where: bonds (distance) C4'-P energy: -159.254 bonds (distance) P-C4' energy: -144.426 flat angles C4'-P-C4' energy: -190.653 flat angles P-C4'-P energy: -130.228 tors. eta vs tors. theta energy: -205.749 Dist. restrs. and SS energy: 18.116 (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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2470.048323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.048323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.763559 (E_RNA) where: Base-Base interactions energy: -1726.399 where: short stacking energy: -727.517 Base-Backbone interact. energy: -3.104 local terms energy: -749.260741 where: bonds (distance) C4'-P energy: -138.462 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -164.750 flat angles P-C4'-P energy: -106.124 tors. eta vs tors. theta energy: -189.904 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2429.646057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.646057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.508768 (E_RNA) where: Base-Base interactions energy: -1651.776 where: short stacking energy: -713.235 Base-Backbone interact. energy: -0.876 local terms energy: -780.857329 where: bonds (distance) C4'-P energy: -139.567 bonds (distance) P-C4' energy: -151.160 flat angles C4'-P-C4' energy: -181.240 flat angles P-C4'-P energy: -109.362 tors. eta vs tors. theta energy: -199.529 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2370.948046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.948046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.215669 (E_RNA) where: Base-Base interactions energy: -1655.872 where: short stacking energy: -710.223 Base-Backbone interact. energy: -0.196 local terms energy: -731.147537 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -146.373 flat angles C4'-P-C4' energy: -161.551 flat angles P-C4'-P energy: -96.520 tors. eta vs tors. theta energy: -186.295 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2225.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.563144 (E_RNA) where: Base-Base interactions energy: -1531.765 where: short stacking energy: -677.626 Base-Backbone interact. energy: -3.378 local terms energy: -724.419633 where: bonds (distance) C4'-P energy: -133.737 bonds (distance) P-C4' energy: -137.547 flat angles C4'-P-C4' energy: -165.187 flat angles P-C4'-P energy: -95.172 tors. eta vs tors. theta energy: -192.777 Dist. restrs. and SS energy: 33.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2166.390000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.390000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.474368 (E_RNA) where: Base-Base interactions energy: -1492.054 where: short stacking energy: -641.238 Base-Backbone interact. energy: -0.550 local terms energy: -681.870415 where: bonds (distance) C4'-P energy: -134.340 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -132.586 flat angles P-C4'-P energy: -98.010 tors. eta vs tors. theta energy: -174.611 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2070.425228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.425228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.352223 (E_RNA) where: Base-Base interactions energy: -1441.452 where: short stacking energy: -571.953 Base-Backbone interact. energy: -1.141 local terms energy: -638.759400 where: bonds (distance) C4'-P energy: -122.878 bonds (distance) P-C4' energy: -138.414 flat angles C4'-P-C4' energy: -145.465 flat angles P-C4'-P energy: -82.260 tors. eta vs tors. theta energy: -149.743 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1849.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.856679 (E_RNA) where: Base-Base interactions energy: -1258.263 where: short stacking energy: -520.229 Base-Backbone interact. energy: 2.513 local terms energy: -632.106448 where: bonds (distance) C4'-P energy: -119.764 bonds (distance) P-C4' energy: -135.519 flat angles C4'-P-C4' energy: -143.894 flat angles P-C4'-P energy: -92.839 tors. eta vs tors. theta energy: -140.090 Dist. restrs. and SS energy: 38.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2806.501363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.501363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.722148 (E_RNA) where: Base-Base interactions energy: -1900.860 where: short stacking energy: -849.376 Base-Backbone interact. energy: -2.118 local terms energy: -906.744062 where: bonds (distance) C4'-P energy: -157.022 bonds (distance) P-C4' energy: -163.248 flat angles C4'-P-C4' energy: -203.242 flat angles P-C4'-P energy: -132.026 tors. eta vs tors. theta energy: -251.207 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2711.855228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.855228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.738079 (E_RNA) where: Base-Base interactions energy: -1862.074 where: short stacking energy: -782.240 Base-Backbone interact. energy: -2.380 local terms energy: -850.284221 where: bonds (distance) C4'-P energy: -162.477 bonds (distance) P-C4' energy: -170.612 flat angles C4'-P-C4' energy: -181.728 flat angles P-C4'-P energy: -114.480 tors. eta vs tors. theta energy: -220.987 Dist. restrs. and SS energy: 2.883 (S_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: 31 Temperature: 1.000000 Total energy: -2664.240048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.240048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.106093 (E_RNA) where: Base-Base interactions energy: -1849.564 where: short stacking energy: -813.345 Base-Backbone interact. energy: -1.923 local terms energy: -831.619104 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -155.022 flat angles C4'-P-C4' energy: -196.502 flat angles P-C4'-P energy: -111.277 tors. eta vs tors. theta energy: -230.391 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2408.120438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.120438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.430801 (E_RNA) where: Base-Base interactions energy: -1657.447 where: short stacking energy: -718.129 Base-Backbone interact. energy: 1.578 local terms energy: -768.562118 where: bonds (distance) C4'-P energy: -157.023 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -112.559 tors. eta vs tors. theta energy: -191.497 Dist. restrs. and SS energy: 16.310 (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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2359.955330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.955330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.540382 (E_RNA) where: Base-Base interactions energy: -1627.121 where: short stacking energy: -701.882 Base-Backbone interact. energy: -4.873 local terms energy: -734.546735 where: bonds (distance) C4'-P energy: -151.000 bonds (distance) P-C4' energy: -147.253 flat angles C4'-P-C4' energy: -164.620 flat angles P-C4'-P energy: -89.752 tors. eta vs tors. theta energy: -181.921 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2356.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.418665 (E_RNA) where: Base-Base interactions energy: -1640.823 where: short stacking energy: -671.008 Base-Backbone interact. energy: -1.635 local terms energy: -736.960791 where: bonds (distance) C4'-P energy: -138.811 bonds (distance) P-C4' energy: -152.230 flat angles C4'-P-C4' energy: -159.157 flat angles P-C4'-P energy: -106.196 tors. eta vs tors. theta energy: -180.567 Dist. restrs. and SS energy: 22.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2134.356859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.356859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.089565 (E_RNA) where: Base-Base interactions energy: -1441.187 where: short stacking energy: -618.175 Base-Backbone interact. energy: -0.504 local terms energy: -719.398459 where: bonds (distance) C4'-P energy: -146.585 bonds (distance) P-C4' energy: -154.320 flat angles C4'-P-C4' energy: -168.002 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -162.492 Dist. restrs. and SS energy: 26.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2108.319090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.130129 (E_RNA) where: Base-Base interactions energy: -1437.613 where: short stacking energy: -600.165 Base-Backbone interact. energy: 0.297 local terms energy: -682.814936 where: bonds (distance) C4'-P energy: -119.636 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -161.157 flat angles P-C4'-P energy: -93.953 tors. eta vs tors. theta energy: -171.253 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -2031.779598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.779598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.690981 (E_RNA) where: Base-Base interactions energy: -1424.646 where: short stacking energy: -585.309 Base-Backbone interact. energy: 9.897 local terms energy: -624.941548 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -143.292 flat angles C4'-P-C4' energy: -150.682 flat angles P-C4'-P energy: -78.452 tors. eta vs tors. theta energy: -137.820 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1772.824269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.824269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.189608 (E_RNA) where: Base-Base interactions energy: -1220.731 where: short stacking energy: -490.799 Base-Backbone interact. energy: -2.099 local terms energy: -584.359363 where: bonds (distance) C4'-P energy: -102.569 bonds (distance) P-C4' energy: -140.767 flat angles C4'-P-C4' energy: -139.233 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -100.468 Dist. restrs. and SS energy: 34.365 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2807.829484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.829484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.270880 (E_RNA) where: Base-Base interactions energy: -1934.803 where: short stacking energy: -871.761 Base-Backbone interact. energy: 6.034 local terms energy: -883.501615 where: bonds (distance) C4'-P energy: -167.812 bonds (distance) P-C4' energy: -138.863 flat angles C4'-P-C4' energy: -191.114 flat angles P-C4'-P energy: -132.625 tors. eta vs tors. theta energy: -253.088 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2751.063410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.063410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.296449 (E_RNA) where: Base-Base interactions energy: -1873.850 where: short stacking energy: -787.818 Base-Backbone interact. energy: -4.827 local terms energy: -875.619958 where: bonds (distance) C4'-P energy: -159.640 bonds (distance) P-C4' energy: -170.380 flat angles C4'-P-C4' energy: -176.556 flat angles P-C4'-P energy: -128.036 tors. eta vs tors. theta energy: -241.007 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2649.359759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.359759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.223733 (E_RNA) where: Base-Base interactions energy: -1823.035 where: short stacking energy: -773.316 Base-Backbone interact. energy: -2.011 local terms energy: -839.177999 where: bonds (distance) C4'-P energy: -143.536 bonds (distance) P-C4' energy: -161.771 flat angles C4'-P-C4' energy: -189.963 flat angles P-C4'-P energy: -119.329 tors. eta vs tors. theta energy: -224.579 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2433.221171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.221171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.602266 (E_RNA) where: Base-Base interactions energy: -1639.896 where: short stacking energy: -680.475 Base-Backbone interact. energy: -1.840 local terms energy: -802.866433 where: bonds (distance) C4'-P energy: -159.814 bonds (distance) P-C4' energy: -160.765 flat angles C4'-P-C4' energy: -175.139 flat angles P-C4'-P energy: -112.030 tors. eta vs tors. theta energy: -195.118 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2453.135911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.135911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.737226 (E_RNA) where: Base-Base interactions energy: -1656.424 where: short stacking energy: -710.202 Base-Backbone interact. energy: 6.995 local terms energy: -809.308132 where: bonds (distance) C4'-P energy: -142.655 bonds (distance) P-C4' energy: -166.386 flat angles C4'-P-C4' energy: -177.335 flat angles P-C4'-P energy: -121.642 tors. eta vs tors. theta energy: -201.290 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2321.117580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.117580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.692047 (E_RNA) where: Base-Base interactions energy: -1581.681 where: short stacking energy: -656.315 Base-Backbone interact. energy: -2.036 local terms energy: -757.975319 where: bonds (distance) C4'-P energy: -143.679 bonds (distance) P-C4' energy: -148.961 flat angles C4'-P-C4' energy: -151.812 flat angles P-C4'-P energy: -116.613 tors. eta vs tors. theta energy: -196.910 Dist. restrs. and SS energy: 20.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2121.448530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.448530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.867160 (E_RNA) where: Base-Base interactions energy: -1443.217 where: short stacking energy: -606.143 Base-Backbone interact. energy: 0.860 local terms energy: -707.510425 where: bonds (distance) C4'-P energy: -142.087 bonds (distance) P-C4' energy: -148.798 flat angles C4'-P-C4' energy: -160.898 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -155.619 Dist. restrs. and SS energy: 28.419 (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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2147.059841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.059841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.796669 (E_RNA) where: Base-Base interactions energy: -1467.805 where: short stacking energy: -598.830 Base-Backbone interact. energy: 0.016 local terms energy: -690.008074 where: bonds (distance) C4'-P energy: -128.144 bonds (distance) P-C4' energy: -146.611 flat angles C4'-P-C4' energy: -161.001 flat angles P-C4'-P energy: -89.569 tors. eta vs tors. theta energy: -164.683 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -2102.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.392130 (E_RNA) where: Base-Base interactions energy: -1402.509 where: short stacking energy: -561.800 Base-Backbone interact. energy: -4.202 local terms energy: -700.681212 where: bonds (distance) C4'-P energy: -129.022 bonds (distance) P-C4' energy: -157.150 flat angles C4'-P-C4' energy: -154.510 flat angles P-C4'-P energy: -109.785 tors. eta vs tors. theta energy: -150.214 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1806.637519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.351620 (E_RNA) where: Base-Base interactions energy: -1279.388 where: short stacking energy: -535.496 Base-Backbone interact. energy: -2.735 local terms energy: -550.228797 where: bonds (distance) C4'-P energy: -112.743 bonds (distance) P-C4' energy: -115.961 flat angles C4'-P-C4' energy: -117.302 flat angles P-C4'-P energy: -81.778 tors. eta vs tors. theta energy: -122.445 Dist. restrs. and SS energy: 25.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2806.933950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.933950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.513208 (E_RNA) where: Base-Base interactions energy: -1917.454 where: short stacking energy: -862.749 Base-Backbone interact. energy: -1.208 local terms energy: -892.851939 where: bonds (distance) C4'-P energy: -174.051 bonds (distance) P-C4' energy: -174.046 flat angles C4'-P-C4' energy: -189.856 flat angles P-C4'-P energy: -111.293 tors. eta vs tors. theta energy: -243.606 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2752.002790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.002790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.610062 (E_RNA) where: Base-Base interactions energy: -1848.811 where: short stacking energy: -804.379 Base-Backbone interact. energy: -4.430 local terms energy: -906.369241 where: bonds (distance) C4'-P energy: -184.265 bonds (distance) P-C4' energy: -174.565 flat angles C4'-P-C4' energy: -184.802 flat angles P-C4'-P energy: -120.338 tors. eta vs tors. theta energy: -242.400 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2636.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.655927 (E_RNA) where: Base-Base interactions energy: -1773.835 where: short stacking energy: -785.415 Base-Backbone interact. energy: -0.254 local terms energy: -880.566639 where: bonds (distance) C4'-P energy: -172.716 bonds (distance) P-C4' energy: -171.463 flat angles C4'-P-C4' energy: -181.260 flat angles P-C4'-P energy: -133.641 tors. eta vs tors. theta energy: -221.487 Dist. restrs. and SS energy: 18.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2517.047601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.047601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.750858 (E_RNA) where: Base-Base interactions energy: -1717.295 where: short stacking energy: -755.270 Base-Backbone interact. energy: -3.864 local terms energy: -800.592522 where: bonds (distance) C4'-P energy: -155.738 bonds (distance) P-C4' energy: -147.455 flat angles C4'-P-C4' energy: -162.177 flat angles P-C4'-P energy: -119.385 tors. eta vs tors. theta energy: -215.839 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2376.526730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.526730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.809254 (E_RNA) where: Base-Base interactions energy: -1580.120 where: short stacking energy: -680.338 Base-Backbone interact. energy: 0.143 local terms energy: -807.832121 where: bonds (distance) C4'-P energy: -166.646 bonds (distance) P-C4' energy: -153.030 flat angles C4'-P-C4' energy: -181.191 flat angles P-C4'-P energy: -113.339 tors. eta vs tors. theta energy: -193.626 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2340.726341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.726341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.197719 (E_RNA) where: Base-Base interactions energy: -1606.227 where: short stacking energy: -680.262 Base-Backbone interact. energy: 0.456 local terms energy: -752.427330 where: bonds (distance) C4'-P energy: -149.349 bonds (distance) P-C4' energy: -143.550 flat angles C4'-P-C4' energy: -164.638 flat angles P-C4'-P energy: -97.252 tors. eta vs tors. theta energy: -197.639 Dist. restrs. and SS energy: 17.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2094.005436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.005436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.297806 (E_RNA) where: Base-Base interactions energy: -1416.895 where: short stacking energy: -615.413 Base-Backbone interact. energy: -4.481 local terms energy: -701.922359 where: bonds (distance) C4'-P energy: -142.665 bonds (distance) P-C4' energy: -141.522 flat angles C4'-P-C4' energy: -165.093 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -156.779 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2110.639170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.639170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.666326 (E_RNA) where: Base-Base interactions energy: -1440.438 where: short stacking energy: -606.984 Base-Backbone interact. energy: -2.776 local terms energy: -671.452155 where: bonds (distance) C4'-P energy: -139.443 bonds (distance) P-C4' energy: -130.143 flat angles C4'-P-C4' energy: -152.771 flat angles P-C4'-P energy: -105.636 tors. eta vs tors. theta energy: -143.459 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -2049.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.810995 (E_RNA) where: Base-Base interactions energy: -1390.502 where: short stacking energy: -574.088 Base-Backbone interact. energy: 1.576 local terms energy: -673.884829 where: bonds (distance) C4'-P energy: -135.866 bonds (distance) P-C4' energy: -145.953 flat angles C4'-P-C4' energy: -152.624 flat angles P-C4'-P energy: -89.507 tors. eta vs tors. theta energy: -149.935 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1807.543391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.543391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.614824 (E_RNA) where: Base-Base interactions energy: -1261.807 where: short stacking energy: -526.894 Base-Backbone interact. energy: -3.729 local terms energy: -578.079353 where: bonds (distance) C4'-P energy: -118.872 bonds (distance) P-C4' energy: -139.624 flat angles C4'-P-C4' energy: -131.132 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: -126.276 Dist. restrs. and SS energy: 36.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2833.528799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.528799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.704511 (E_RNA) where: Base-Base interactions energy: -1914.922 where: short stacking energy: -819.297 Base-Backbone interact. energy: -8.539 local terms energy: -915.243266 where: bonds (distance) C4'-P energy: -183.048 bonds (distance) P-C4' energy: -177.422 flat angles C4'-P-C4' energy: -196.062 flat angles P-C4'-P energy: -111.951 tors. eta vs tors. theta energy: -246.760 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2727.279874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.279874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.415698 (E_RNA) where: Base-Base interactions energy: -1857.870 where: short stacking energy: -821.373 Base-Backbone interact. energy: -3.355 local terms energy: -870.190115 where: bonds (distance) C4'-P energy: -136.830 bonds (distance) P-C4' energy: -171.197 flat angles C4'-P-C4' energy: -195.075 flat angles P-C4'-P energy: -134.362 tors. eta vs tors. theta energy: -232.728 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2662.424001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.424001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.900994 (E_RNA) where: Base-Base interactions energy: -1814.345 where: short stacking energy: -785.261 Base-Backbone interact. energy: 0.449 local terms energy: -863.004553 where: bonds (distance) C4'-P energy: -171.378 bonds (distance) P-C4' energy: -169.161 flat angles C4'-P-C4' energy: -186.612 flat angles P-C4'-P energy: -130.649 tors. eta vs tors. theta energy: -205.204 Dist. restrs. and SS energy: 14.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2463.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.716610 (E_RNA) where: Base-Base interactions energy: -1675.639 where: short stacking energy: -731.395 Base-Backbone interact. energy: -5.055 local terms energy: -789.023558 where: bonds (distance) C4'-P energy: -140.074 bonds (distance) P-C4' energy: -157.416 flat angles C4'-P-C4' energy: -177.040 flat angles P-C4'-P energy: -115.300 tors. eta vs tors. theta energy: -199.193 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2375.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.378804 (E_RNA) where: Base-Base interactions energy: -1591.781 where: short stacking energy: -668.927 Base-Backbone interact. energy: -0.314 local terms energy: -793.283910 where: bonds (distance) C4'-P energy: -167.166 bonds (distance) P-C4' energy: -149.693 flat angles C4'-P-C4' energy: -175.999 flat angles P-C4'-P energy: -99.195 tors. eta vs tors. theta energy: -201.231 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2337.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.980841 (E_RNA) where: Base-Base interactions energy: -1599.924 where: short stacking energy: -662.117 Base-Backbone interact. energy: 1.254 local terms energy: -752.311120 where: bonds (distance) C4'-P energy: -145.416 bonds (distance) P-C4' energy: -158.226 flat angles C4'-P-C4' energy: -153.637 flat angles P-C4'-P energy: -100.742 tors. eta vs tors. theta energy: -194.290 Dist. restrs. and SS energy: 13.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2204.375615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.375615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.445384 (E_RNA) where: Base-Base interactions energy: -1515.357 where: short stacking energy: -643.615 Base-Backbone interact. energy: -1.370 local terms energy: -696.718657 where: bonds (distance) C4'-P energy: -143.560 bonds (distance) P-C4' energy: -139.257 flat angles C4'-P-C4' energy: -158.313 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -169.474 Dist. restrs. and SS energy: 9.070 (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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2124.427252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.427252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.540251 (E_RNA) where: Base-Base interactions energy: -1471.152 where: short stacking energy: -609.099 Base-Backbone interact. energy: -2.824 local terms energy: -668.563928 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -135.874 flat angles C4'-P-C4' energy: -143.000 flat angles P-C4'-P energy: -107.427 tors. eta vs tors. theta energy: -165.995 Dist. restrs. and SS energy: 18.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -2071.956717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.956717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.999145 (E_RNA) where: Base-Base interactions energy: -1410.564 where: short stacking energy: -582.641 Base-Backbone interact. energy: 0.397 local terms energy: -674.831529 where: bonds (distance) C4'-P energy: -130.685 bonds (distance) P-C4' energy: -152.454 flat angles C4'-P-C4' energy: -153.394 flat angles P-C4'-P energy: -77.372 tors. eta vs tors. theta energy: -160.926 Dist. restrs. and SS energy: 13.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1802.809480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.809480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.316362 (E_RNA) where: Base-Base interactions energy: -1225.185 where: short stacking energy: -483.464 Base-Backbone interact. energy: 2.466 local terms energy: -596.597010 where: bonds (distance) C4'-P energy: -135.127 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -87.033 tors. eta vs tors. theta energy: -106.322 Dist. restrs. and SS energy: 16.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2833.794179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.794179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.527732 (E_RNA) where: Base-Base interactions energy: -1940.488 where: short stacking energy: -859.633 Base-Backbone interact. energy: 1.442 local terms energy: -899.481757 where: bonds (distance) C4'-P energy: -159.150 bonds (distance) P-C4' energy: -180.709 flat angles C4'-P-C4' energy: -193.125 flat angles P-C4'-P energy: -121.179 tors. eta vs tors. theta energy: -245.318 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2724.313577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.313577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.507875 (E_RNA) where: Base-Base interactions energy: -1840.552 where: short stacking energy: -808.207 Base-Backbone interact. energy: 1.238 local terms energy: -888.193345 where: bonds (distance) C4'-P energy: -163.568 bonds (distance) P-C4' energy: -182.498 flat angles C4'-P-C4' energy: -179.430 flat angles P-C4'-P energy: -125.431 tors. eta vs tors. theta energy: -237.266 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2701.069069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.069069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.671508 (E_RNA) where: Base-Base interactions energy: -1857.993 where: short stacking energy: -802.912 Base-Backbone interact. energy: -0.085 local terms energy: -858.593241 where: bonds (distance) C4'-P energy: -151.287 bonds (distance) P-C4' energy: -173.278 flat angles C4'-P-C4' energy: -172.746 flat angles P-C4'-P energy: -126.351 tors. eta vs tors. theta energy: -234.931 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2494.530914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.530914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.316461 (E_RNA) where: Base-Base interactions energy: -1677.291 where: short stacking energy: -721.438 Base-Backbone interact. energy: -1.406 local terms energy: -819.618927 where: bonds (distance) C4'-P energy: -154.168 bonds (distance) P-C4' energy: -159.484 flat angles C4'-P-C4' energy: -178.469 flat angles P-C4'-P energy: -111.178 tors. eta vs tors. theta energy: -216.320 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2414.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.191613 (E_RNA) where: Base-Base interactions energy: -1643.694 where: short stacking energy: -719.299 Base-Backbone interact. energy: -3.289 local terms energy: -779.208950 where: bonds (distance) C4'-P energy: -156.173 bonds (distance) P-C4' energy: -154.100 flat angles C4'-P-C4' energy: -175.293 flat angles P-C4'-P energy: -97.099 tors. eta vs tors. theta energy: -196.544 Dist. restrs. and SS energy: 12.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2372.975225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.975225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.572167 (E_RNA) where: Base-Base interactions energy: -1635.106 where: short stacking energy: -705.298 Base-Backbone interact. energy: -1.882 local terms energy: -751.584891 where: bonds (distance) C4'-P energy: -138.568 bonds (distance) P-C4' energy: -150.863 flat angles C4'-P-C4' energy: -158.881 flat angles P-C4'-P energy: -107.864 tors. eta vs tors. theta energy: -195.409 Dist. restrs. and SS energy: 15.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2260.422624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.422624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.164252 (E_RNA) where: Base-Base interactions energy: -1564.623 where: short stacking energy: -643.275 Base-Backbone interact. energy: -1.557 local terms energy: -708.984292 where: bonds (distance) C4'-P energy: -146.076 bonds (distance) P-C4' energy: -151.676 flat angles C4'-P-C4' energy: -156.494 flat angles P-C4'-P energy: -89.704 tors. eta vs tors. theta energy: -165.034 Dist. restrs. and SS energy: 14.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2157.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.404066 (E_RNA) where: Base-Base interactions energy: -1481.115 where: short stacking energy: -595.171 Base-Backbone interact. energy: -2.680 local terms energy: -684.608683 where: bonds (distance) C4'-P energy: -138.207 bonds (distance) P-C4' energy: -146.444 flat angles C4'-P-C4' energy: -145.541 flat angles P-C4'-P energy: -98.112 tors. eta vs tors. theta energy: -156.304 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1981.091047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.091047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.155031 (E_RNA) where: Base-Base interactions energy: -1329.786 where: short stacking energy: -522.550 Base-Backbone interact. energy: 0.344 local terms energy: -664.712840 where: bonds (distance) C4'-P energy: -134.681 bonds (distance) P-C4' energy: -153.872 flat angles C4'-P-C4' energy: -145.887 flat angles P-C4'-P energy: -81.350 tors. eta vs tors. theta energy: -148.923 Dist. restrs. and SS energy: 13.064 (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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1838.702082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.702082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.899441 (E_RNA) where: Base-Base interactions energy: -1275.832 where: short stacking energy: -533.995 Base-Backbone interact. energy: 3.335 local terms energy: -586.401977 where: bonds (distance) C4'-P energy: -115.384 bonds (distance) P-C4' energy: -120.839 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -116.175 Dist. restrs. and SS energy: 20.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2835.453132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.453132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.474939 (E_RNA) where: Base-Base interactions energy: -1905.678 where: short stacking energy: -846.491 Base-Backbone interact. energy: -3.402 local terms energy: -930.395315 where: bonds (distance) C4'-P energy: -159.847 bonds (distance) P-C4' energy: -178.086 flat angles C4'-P-C4' energy: -199.673 flat angles P-C4'-P energy: -136.554 tors. eta vs tors. theta energy: -256.235 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2754.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.596074 (E_RNA) where: Base-Base interactions energy: -1881.514 where: short stacking energy: -813.300 Base-Backbone interact. energy: -1.141 local terms energy: -873.941279 where: bonds (distance) C4'-P energy: -160.419 bonds (distance) P-C4' energy: -165.899 flat angles C4'-P-C4' energy: -187.929 flat angles P-C4'-P energy: -133.010 tors. eta vs tors. theta energy: -226.685 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2693.975512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.975512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.206294 (E_RNA) where: Base-Base interactions energy: -1840.339 where: short stacking energy: -763.690 Base-Backbone interact. energy: -2.612 local terms energy: -861.255328 where: bonds (distance) C4'-P energy: -163.540 bonds (distance) P-C4' energy: -161.712 flat angles C4'-P-C4' energy: -177.953 flat angles P-C4'-P energy: -136.928 tors. eta vs tors. theta energy: -221.123 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2536.504961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.504961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.394538 (E_RNA) where: Base-Base interactions energy: -1713.378 where: short stacking energy: -736.721 Base-Backbone interact. energy: -1.521 local terms energy: -825.494969 where: bonds (distance) C4'-P energy: -144.139 bonds (distance) P-C4' energy: -171.445 flat angles C4'-P-C4' energy: -181.876 flat angles P-C4'-P energy: -124.647 tors. eta vs tors. theta energy: -203.389 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2379.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.899479 (E_RNA) where: Base-Base interactions energy: -1628.763 where: short stacking energy: -683.341 Base-Backbone interact. energy: -3.438 local terms energy: -756.698045 where: bonds (distance) C4'-P energy: -143.914 bonds (distance) P-C4' energy: -143.643 flat angles C4'-P-C4' energy: -164.827 flat angles P-C4'-P energy: -105.511 tors. eta vs tors. theta energy: -198.802 Dist. restrs. and SS energy: 9.727 (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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2410.712752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.712752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.787276 (E_RNA) where: Base-Base interactions energy: -1681.119 where: short stacking energy: -731.256 Base-Backbone interact. energy: -3.378 local terms energy: -748.290421 where: bonds (distance) C4'-P energy: -113.356 bonds (distance) P-C4' energy: -157.182 flat angles C4'-P-C4' energy: -169.910 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -210.954 Dist. restrs. and SS energy: 22.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2230.079173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.079173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.674295 (E_RNA) where: Base-Base interactions energy: -1537.656 where: short stacking energy: -628.914 Base-Backbone interact. energy: -0.251 local terms energy: -695.767385 where: bonds (distance) C4'-P energy: -117.023 bonds (distance) P-C4' energy: -139.569 flat angles C4'-P-C4' energy: -161.621 flat angles P-C4'-P energy: -114.162 tors. eta vs tors. theta energy: -163.392 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2182.489077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.150439 (E_RNA) where: Base-Base interactions energy: -1487.522 where: short stacking energy: -646.277 Base-Backbone interact. energy: -3.945 local terms energy: -701.682789 where: bonds (distance) C4'-P energy: -143.504 bonds (distance) P-C4' energy: -123.442 flat angles C4'-P-C4' energy: -164.300 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -172.146 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1975.164523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.164523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.330848 (E_RNA) where: Base-Base interactions energy: -1369.182 where: short stacking energy: -570.835 Base-Backbone interact. energy: 1.872 local terms energy: -628.021442 where: bonds (distance) C4'-P energy: -118.280 bonds (distance) P-C4' energy: -135.083 flat angles C4'-P-C4' energy: -141.167 flat angles P-C4'-P energy: -92.803 tors. eta vs tors. theta energy: -140.689 Dist. restrs. and SS energy: 20.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1859.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.188969 (E_RNA) where: Base-Base interactions energy: -1266.808 where: short stacking energy: -507.273 Base-Backbone interact. energy: 1.990 local terms energy: -614.370176 where: bonds (distance) C4'-P energy: -142.065 bonds (distance) P-C4' energy: -137.726 flat angles C4'-P-C4' energy: -153.315 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -110.629 Dist. restrs. and SS energy: 20.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2834.628931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.628931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.830461 (E_RNA) where: Base-Base interactions energy: -1951.147 where: short stacking energy: -836.787 Base-Backbone interact. energy: -2.312 local terms energy: -885.371124 where: bonds (distance) C4'-P energy: -167.480 bonds (distance) P-C4' energy: -175.117 flat angles C4'-P-C4' energy: -182.897 flat angles P-C4'-P energy: -128.828 tors. eta vs tors. theta energy: -231.049 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2768.724701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.724701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.351159 (E_RNA) where: Base-Base interactions energy: -1862.050 where: short stacking energy: -817.081 Base-Backbone interact. energy: -1.422 local terms energy: -907.879160 where: bonds (distance) C4'-P energy: -171.057 bonds (distance) P-C4' energy: -174.630 flat angles C4'-P-C4' energy: -187.636 flat angles P-C4'-P energy: -126.821 tors. eta vs tors. theta energy: -247.735 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2664.663603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.663603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.075227 (E_RNA) where: Base-Base interactions energy: -1827.552 where: short stacking energy: -797.631 Base-Backbone interact. energy: -1.078 local terms energy: -844.445512 where: bonds (distance) C4'-P energy: -162.518 bonds (distance) P-C4' energy: -154.000 flat angles C4'-P-C4' energy: -188.225 flat angles P-C4'-P energy: -115.512 tors. eta vs tors. theta energy: -224.190 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2516.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.125664 (E_RNA) where: Base-Base interactions energy: -1708.063 where: short stacking energy: -738.069 Base-Backbone interact. energy: -0.470 local terms energy: -812.592751 where: bonds (distance) C4'-P energy: -157.346 bonds (distance) P-C4' energy: -163.183 flat angles C4'-P-C4' energy: -174.661 flat angles P-C4'-P energy: -123.044 tors. eta vs tors. theta energy: -194.359 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2415.064875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.064875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.203664 (E_RNA) where: Base-Base interactions energy: -1656.344 where: short stacking energy: -670.157 Base-Backbone interact. energy: -3.158 local terms energy: -770.702050 where: bonds (distance) C4'-P energy: -138.859 bonds (distance) P-C4' energy: -147.421 flat angles C4'-P-C4' energy: -169.171 flat angles P-C4'-P energy: -120.095 tors. eta vs tors. theta energy: -195.155 Dist. restrs. and SS energy: 15.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2334.827291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.827291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.589686 (E_RNA) where: Base-Base interactions energy: -1595.070 where: short stacking energy: -684.373 Base-Backbone interact. energy: -3.285 local terms energy: -744.234686 where: bonds (distance) C4'-P energy: -139.672 bonds (distance) P-C4' energy: -139.161 flat angles C4'-P-C4' energy: -174.010 flat angles P-C4'-P energy: -103.439 tors. eta vs tors. theta energy: -187.953 Dist. restrs. and SS energy: 7.762 (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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2237.572607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.572607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.603330 (E_RNA) where: Base-Base interactions energy: -1552.109 where: short stacking energy: -656.557 Base-Backbone interact. energy: -2.920 local terms energy: -685.574145 where: bonds (distance) C4'-P energy: -151.102 bonds (distance) P-C4' energy: -131.039 flat angles C4'-P-C4' energy: -151.653 flat angles P-C4'-P energy: -87.381 tors. eta vs tors. theta energy: -164.399 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2076.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.955358 (E_RNA) where: Base-Base interactions energy: -1440.779 where: short stacking energy: -576.488 Base-Backbone interact. energy: 0.924 local terms energy: -643.100902 where: bonds (distance) C4'-P energy: -128.766 bonds (distance) P-C4' energy: -142.146 flat angles C4'-P-C4' energy: -153.411 flat angles P-C4'-P energy: -96.525 tors. eta vs tors. theta energy: -122.253 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1989.120632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.120632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.699800 (E_RNA) where: Base-Base interactions energy: -1400.815 where: short stacking energy: -582.434 Base-Backbone interact. energy: -1.008 local terms energy: -600.876605 where: bonds (distance) C4'-P energy: -112.486 bonds (distance) P-C4' energy: -138.053 flat angles C4'-P-C4' energy: -134.257 flat angles P-C4'-P energy: -90.906 tors. eta vs tors. theta energy: -125.174 Dist. restrs. and SS energy: 13.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1837.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.585802 (E_RNA) where: Base-Base interactions energy: -1255.012 where: short stacking energy: -543.379 Base-Backbone interact. energy: 1.207 local terms energy: -604.781091 where: bonds (distance) C4'-P energy: -121.164 bonds (distance) P-C4' energy: -136.449 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -80.670 tors. eta vs tors. theta energy: -125.803 Dist. restrs. and SS energy: 20.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2840.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.641547 (E_RNA) where: Base-Base interactions energy: -1935.176 where: short stacking energy: -852.513 Base-Backbone interact. energy: -3.827 local terms energy: -904.638395 where: bonds (distance) C4'-P energy: -169.353 bonds (distance) P-C4' energy: -168.667 flat angles C4'-P-C4' energy: -192.851 flat angles P-C4'-P energy: -138.219 tors. eta vs tors. theta energy: -235.547 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2770.052733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.052733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.521190 (E_RNA) where: Base-Base interactions energy: -1888.734 where: short stacking energy: -839.623 Base-Backbone interact. energy: -1.558 local terms energy: -884.229319 where: bonds (distance) C4'-P energy: -149.851 bonds (distance) P-C4' energy: -178.568 flat angles C4'-P-C4' energy: -186.677 flat angles P-C4'-P energy: -122.926 tors. eta vs tors. theta energy: -246.209 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2658.784904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.784904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.522053 (E_RNA) where: Base-Base interactions energy: -1800.416 where: short stacking energy: -792.375 Base-Backbone interact. energy: -0.233 local terms energy: -867.872970 where: bonds (distance) C4'-P energy: -152.085 bonds (distance) P-C4' energy: -165.725 flat angles C4'-P-C4' energy: -186.999 flat angles P-C4'-P energy: -115.987 tors. eta vs tors. theta energy: -247.076 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2521.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.329223 (E_RNA) where: Base-Base interactions energy: -1726.524 where: short stacking energy: -761.500 Base-Backbone interact. energy: -0.271 local terms energy: -798.533753 where: bonds (distance) C4'-P energy: -159.036 bonds (distance) P-C4' energy: -142.091 flat angles C4'-P-C4' energy: -163.331 flat angles P-C4'-P energy: -116.635 tors. eta vs tors. theta energy: -217.441 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2475.031763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.031763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.174378 (E_RNA) where: Base-Base interactions energy: -1682.247 where: short stacking energy: -703.261 Base-Backbone interact. energy: -0.133 local terms energy: -796.795188 where: bonds (distance) C4'-P energy: -149.033 bonds (distance) P-C4' energy: -161.454 flat angles C4'-P-C4' energy: -171.878 flat angles P-C4'-P energy: -120.891 tors. eta vs tors. theta energy: -193.539 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2366.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.351909 (E_RNA) where: Base-Base interactions energy: -1647.066 where: short stacking energy: -681.009 Base-Backbone interact. energy: -2.363 local terms energy: -728.922704 where: bonds (distance) C4'-P energy: -150.410 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -165.148 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -174.026 Dist. restrs. and SS energy: 11.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2177.179303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.179303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.344645 (E_RNA) where: Base-Base interactions energy: -1482.676 where: short stacking energy: -619.135 Base-Backbone interact. energy: 1.844 local terms energy: -702.512956 where: bonds (distance) C4'-P energy: -143.254 bonds (distance) P-C4' energy: -159.682 flat angles C4'-P-C4' energy: -143.190 flat angles P-C4'-P energy: -94.686 tors. eta vs tors. theta energy: -161.701 Dist. restrs. and SS energy: 6.165 (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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2143.373514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.195675 (E_RNA) where: Base-Base interactions energy: -1486.875 where: short stacking energy: -600.379 Base-Backbone interact. energy: 4.766 local terms energy: -667.086890 where: bonds (distance) C4'-P energy: -122.128 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -157.552 flat angles P-C4'-P energy: -92.197 tors. eta vs tors. theta energy: -151.540 Dist. restrs. and SS energy: 5.822 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2009.252244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.252244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.341604 (E_RNA) where: Base-Base interactions energy: -1365.009 where: short stacking energy: -538.239 Base-Backbone interact. energy: -1.282 local terms energy: -659.050599 where: bonds (distance) C4'-P energy: -147.163 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -143.165 flat angles P-C4'-P energy: -90.364 tors. eta vs tors. theta energy: -131.967 Dist. restrs. and SS energy: 16.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1759.145614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.145614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.340046 (E_RNA) where: Base-Base interactions energy: -1233.314 where: short stacking energy: -485.384 Base-Backbone interact. energy: -1.972 local terms energy: -562.053295 where: bonds (distance) C4'-P energy: -110.318 bonds (distance) P-C4' energy: -118.298 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -78.029 tors. eta vs tors. theta energy: -117.619 Dist. restrs. and SS energy: 38.194 (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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2853.737831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.737831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.650901 (E_RNA) where: Base-Base interactions energy: -1926.665 where: short stacking energy: -846.309 Base-Backbone interact. energy: -7.088 local terms energy: -923.898026 where: bonds (distance) C4'-P energy: -168.846 bonds (distance) P-C4' energy: -173.212 flat angles C4'-P-C4' energy: -195.378 flat angles P-C4'-P energy: -139.443 tors. eta vs tors. theta energy: -247.018 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2791.165781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.165781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.053231 (E_RNA) where: Base-Base interactions energy: -1911.077 where: short stacking energy: -846.453 Base-Backbone interact. energy: -2.288 local terms energy: -882.688013 where: bonds (distance) C4'-P energy: -146.716 bonds (distance) P-C4' energy: -168.768 flat angles C4'-P-C4' energy: -192.602 flat angles P-C4'-P energy: -136.406 tors. eta vs tors. theta energy: -238.196 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2681.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.193975 (E_RNA) where: Base-Base interactions energy: -1788.746 where: short stacking energy: -783.517 Base-Backbone interact. energy: -0.630 local terms energy: -902.817604 where: bonds (distance) C4'-P energy: -175.160 bonds (distance) P-C4' energy: -182.620 flat angles C4'-P-C4' energy: -193.578 flat angles P-C4'-P energy: -115.558 tors. eta vs tors. theta energy: -235.902 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2559.237354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.237354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.374826 (E_RNA) where: Base-Base interactions energy: -1729.630 where: short stacking energy: -738.942 Base-Backbone interact. energy: -2.588 local terms energy: -831.156938 where: bonds (distance) C4'-P energy: -154.217 bonds (distance) P-C4' energy: -163.210 flat angles C4'-P-C4' energy: -184.566 flat angles P-C4'-P energy: -118.032 tors. eta vs tors. theta energy: -211.132 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2495.660919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.660919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.698934 (E_RNA) where: Base-Base interactions energy: -1703.873 where: short stacking energy: -720.460 Base-Backbone interact. energy: -3.480 local terms energy: -795.346560 where: bonds (distance) C4'-P energy: -145.931 bonds (distance) P-C4' energy: -165.206 flat angles C4'-P-C4' energy: -162.637 flat angles P-C4'-P energy: -117.069 tors. eta vs tors. theta energy: -204.503 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2320.321467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.321467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.310358 (E_RNA) where: Base-Base interactions energy: -1594.675 where: short stacking energy: -666.774 Base-Backbone interact. energy: 0.880 local terms energy: -741.515114 where: bonds (distance) C4'-P energy: -150.669 bonds (distance) P-C4' energy: -135.985 flat angles C4'-P-C4' energy: -164.572 flat angles P-C4'-P energy: -100.010 tors. eta vs tors. theta energy: -190.279 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2254.242917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.242917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.552806 (E_RNA) where: Base-Base interactions energy: -1523.177 where: short stacking energy: -646.847 Base-Backbone interact. energy: -1.996 local terms energy: -737.380227 where: bonds (distance) C4'-P energy: -141.302 bonds (distance) P-C4' energy: -156.904 flat angles C4'-P-C4' energy: -158.524 flat angles P-C4'-P energy: -93.530 tors. eta vs tors. theta energy: -187.121 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2152.393164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.586177 (E_RNA) where: Base-Base interactions energy: -1500.382 where: short stacking energy: -640.694 Base-Backbone interact. energy: 6.438 local terms energy: -662.642293 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -133.509 flat angles C4'-P-C4' energy: -167.361 flat angles P-C4'-P energy: -96.143 tors. eta vs tors. theta energy: -149.574 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1987.376753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.376753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.117417 (E_RNA) where: Base-Base interactions energy: -1400.646 where: short stacking energy: -537.900 Base-Backbone interact. energy: -0.615 local terms energy: -591.856631 where: bonds (distance) C4'-P energy: -139.547 bonds (distance) P-C4' energy: -120.884 flat angles C4'-P-C4' energy: -141.252 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -120.152 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1810.815946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.815946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.967868 (E_RNA) where: Base-Base interactions energy: -1250.404 where: short stacking energy: -511.428 Base-Backbone interact. energy: 0.785 local terms energy: -590.348362 where: bonds (distance) C4'-P energy: -116.451 bonds (distance) P-C4' energy: -132.691 flat angles C4'-P-C4' energy: -163.892 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: 29.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2898.667132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.667132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.918771 (E_RNA) where: Base-Base interactions energy: -1953.253 where: short stacking energy: -874.124 Base-Backbone interact. energy: -0.130 local terms energy: -951.535387 where: bonds (distance) C4'-P energy: -175.963 bonds (distance) P-C4' energy: -190.980 flat angles C4'-P-C4' energy: -199.208 flat angles P-C4'-P energy: -129.813 tors. eta vs tors. theta energy: -255.571 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2801.159113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.159113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.702443 (E_RNA) where: Base-Base interactions energy: -1908.003 where: short stacking energy: -828.370 Base-Backbone interact. energy: -2.094 local terms energy: -895.605279 where: bonds (distance) C4'-P energy: -152.788 bonds (distance) P-C4' energy: -162.130 flat angles C4'-P-C4' energy: -200.916 flat angles P-C4'-P energy: -135.357 tors. eta vs tors. theta energy: -244.413 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2630.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.870962 (E_RNA) where: Base-Base interactions energy: -1791.099 where: short stacking energy: -772.554 Base-Backbone interact. energy: 1.684 local terms energy: -842.455417 where: bonds (distance) C4'-P energy: -162.803 bonds (distance) P-C4' energy: -138.864 flat angles C4'-P-C4' energy: -192.630 flat angles P-C4'-P energy: -128.593 tors. eta vs tors. theta energy: -219.566 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2605.838111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.838111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.340654 (E_RNA) where: Base-Base interactions energy: -1779.176 where: short stacking energy: -779.182 Base-Backbone interact. energy: -3.666 local terms energy: -835.498886 where: bonds (distance) C4'-P energy: -131.296 bonds (distance) P-C4' energy: -167.297 flat angles C4'-P-C4' energy: -178.366 flat angles P-C4'-P energy: -119.718 tors. eta vs tors. theta energy: -238.822 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2524.022811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.022811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.576927 (E_RNA) where: Base-Base interactions energy: -1711.678 where: short stacking energy: -691.680 Base-Backbone interact. energy: -1.515 local terms energy: -817.383670 where: bonds (distance) C4'-P energy: -146.234 bonds (distance) P-C4' energy: -161.926 flat angles C4'-P-C4' energy: -188.857 flat angles P-C4'-P energy: -125.124 tors. eta vs tors. theta energy: -195.243 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2333.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.306998 (E_RNA) where: Base-Base interactions energy: -1573.685 where: short stacking energy: -680.269 Base-Backbone interact. energy: -2.308 local terms energy: -771.314601 where: bonds (distance) C4'-P energy: -155.078 bonds (distance) P-C4' energy: -154.129 flat angles C4'-P-C4' energy: -156.654 flat angles P-C4'-P energy: -110.221 tors. eta vs tors. theta energy: -195.233 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2255.112868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.112868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.896280 (E_RNA) where: Base-Base interactions energy: -1553.120 where: short stacking energy: -627.983 Base-Backbone interact. energy: -4.054 local terms energy: -702.721898 where: bonds (distance) C4'-P energy: -134.840 bonds (distance) P-C4' energy: -142.113 flat angles C4'-P-C4' energy: -153.372 flat angles P-C4'-P energy: -98.081 tors. eta vs tors. theta energy: -174.316 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2169.055691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.055691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.221297 (E_RNA) where: Base-Base interactions energy: -1447.905 where: short stacking energy: -613.083 Base-Backbone interact. energy: -1.660 local terms energy: -722.656443 where: bonds (distance) C4'-P energy: -150.603 bonds (distance) P-C4' energy: -147.071 flat angles C4'-P-C4' energy: -157.005 flat angles P-C4'-P energy: -94.884 tors. eta vs tors. theta energy: -173.094 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2022.298992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.298992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.781049 (E_RNA) where: Base-Base interactions energy: -1393.495 where: short stacking energy: -579.575 Base-Backbone interact. energy: 4.032 local terms energy: -643.317296 where: bonds (distance) C4'-P energy: -130.590 bonds (distance) P-C4' energy: -147.362 flat angles C4'-P-C4' energy: -141.922 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -135.238 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1801.369948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.369948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.588400 (E_RNA) where: Base-Base interactions energy: -1212.752 where: short stacking energy: -494.332 Base-Backbone interact. energy: -1.198 local terms energy: -615.638655 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -127.140 flat angles C4'-P-C4' energy: -150.571 flat angles P-C4'-P energy: -92.052 tors. eta vs tors. theta energy: -111.755 Dist. restrs. and SS energy: 28.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2888.847054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.847054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.768305 (E_RNA) where: Base-Base interactions energy: -1963.360 where: short stacking energy: -862.685 Base-Backbone interact. energy: -4.714 local terms energy: -929.694021 where: bonds (distance) C4'-P energy: -164.809 bonds (distance) P-C4' energy: -179.361 flat angles C4'-P-C4' energy: -194.715 flat angles P-C4'-P energy: -129.103 tors. eta vs tors. theta energy: -261.706 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2810.372812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.372812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.618698 (E_RNA) where: Base-Base interactions energy: -1890.854 where: short stacking energy: -831.940 Base-Backbone interact. energy: -2.491 local terms energy: -922.273229 where: bonds (distance) C4'-P energy: -162.098 bonds (distance) P-C4' energy: -177.350 flat angles C4'-P-C4' energy: -204.014 flat angles P-C4'-P energy: -130.000 tors. eta vs tors. theta energy: -248.812 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2659.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.434895 (E_RNA) where: Base-Base interactions energy: -1828.868 where: short stacking energy: -793.915 Base-Backbone interact. energy: -2.138 local terms energy: -830.428100 where: bonds (distance) C4'-P energy: -136.713 bonds (distance) P-C4' energy: -170.002 flat angles C4'-P-C4' energy: -188.843 flat angles P-C4'-P energy: -107.848 tors. eta vs tors. theta energy: -227.023 Dist. restrs. and SS energy: 1.620 (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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2617.177854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.177854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.451158 (E_RNA) where: Base-Base interactions energy: -1760.298 where: short stacking energy: -764.996 Base-Backbone interact. energy: -1.467 local terms energy: -857.686915 where: bonds (distance) C4'-P energy: -179.954 bonds (distance) P-C4' energy: -158.101 flat angles C4'-P-C4' energy: -179.753 flat angles P-C4'-P energy: -115.293 tors. eta vs tors. theta energy: -224.585 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2494.572047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.572047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.547533 (E_RNA) where: Base-Base interactions energy: -1685.453 where: short stacking energy: -727.788 Base-Backbone interact. energy: -1.794 local terms energy: -811.301284 where: bonds (distance) C4'-P energy: -138.470 bonds (distance) P-C4' energy: -155.282 flat angles C4'-P-C4' energy: -191.605 flat angles P-C4'-P energy: -119.675 tors. eta vs tors. theta energy: -206.269 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2335.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.323654 (E_RNA) where: Base-Base interactions energy: -1612.310 where: short stacking energy: -675.565 Base-Backbone interact. energy: -0.856 local terms energy: -734.157127 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -143.256 flat angles C4'-P-C4' energy: -175.308 flat angles P-C4'-P energy: -97.325 tors. eta vs tors. theta energy: -178.610 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2266.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.286303 (E_RNA) where: Base-Base interactions energy: -1522.341 where: short stacking energy: -601.998 Base-Backbone interact. energy: -0.441 local terms energy: -748.503968 where: bonds (distance) C4'-P energy: -153.092 bonds (distance) P-C4' energy: -159.683 flat angles C4'-P-C4' energy: -157.982 flat angles P-C4'-P energy: -102.618 tors. eta vs tors. theta energy: -175.128 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2220.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.498125 (E_RNA) where: Base-Base interactions energy: -1538.319 where: short stacking energy: -657.600 Base-Backbone interact. energy: 0.324 local terms energy: -686.503642 where: bonds (distance) C4'-P energy: -123.445 bonds (distance) P-C4' energy: -137.992 flat angles C4'-P-C4' energy: -154.352 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -166.015 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2037.038888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.038888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.854015 (E_RNA) where: Base-Base interactions energy: -1386.145 where: short stacking energy: -563.617 Base-Backbone interact. energy: 1.154 local terms energy: -655.863416 where: bonds (distance) C4'-P energy: -128.641 bonds (distance) P-C4' energy: -139.793 flat angles C4'-P-C4' energy: -139.859 flat angles P-C4'-P energy: -114.325 tors. eta vs tors. theta energy: -133.246 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1789.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.845673 (E_RNA) where: Base-Base interactions energy: -1235.931 where: short stacking energy: -486.624 Base-Backbone interact. energy: 1.166 local terms energy: -575.080975 where: bonds (distance) C4'-P energy: -127.945 bonds (distance) P-C4' energy: -145.422 flat angles C4'-P-C4' energy: -111.596 flat angles P-C4'-P energy: -79.265 tors. eta vs tors. theta energy: -110.854 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2885.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.295031 (E_RNA) where: Base-Base interactions energy: -1959.844 where: short stacking energy: -847.759 Base-Backbone interact. energy: -5.900 local terms energy: -926.550758 where: bonds (distance) C4'-P energy: -163.699 bonds (distance) P-C4' energy: -174.723 flat angles C4'-P-C4' energy: -203.894 flat angles P-C4'-P energy: -128.250 tors. eta vs tors. theta energy: -255.985 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2780.201866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.201866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.908428 (E_RNA) where: Base-Base interactions energy: -1908.782 where: short stacking energy: -828.228 Base-Backbone interact. energy: 0.925 local terms energy: -876.051992 where: bonds (distance) C4'-P energy: -160.332 bonds (distance) P-C4' energy: -161.893 flat angles C4'-P-C4' energy: -191.946 flat angles P-C4'-P energy: -115.099 tors. eta vs tors. theta energy: -246.782 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2653.379882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.379882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.432427 (E_RNA) where: Base-Base interactions energy: -1796.540 where: short stacking energy: -774.575 Base-Backbone interact. energy: -1.077 local terms energy: -858.814926 where: bonds (distance) C4'-P energy: -174.340 bonds (distance) P-C4' energy: -153.597 flat angles C4'-P-C4' energy: -182.885 flat angles P-C4'-P energy: -125.076 tors. eta vs tors. theta energy: -222.918 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2599.044891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.044891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.448647 (E_RNA) where: Base-Base interactions energy: -1776.868 where: short stacking energy: -790.538 Base-Backbone interact. energy: -2.584 local terms energy: -821.996896 where: bonds (distance) C4'-P energy: -157.260 bonds (distance) P-C4' energy: -168.173 flat angles C4'-P-C4' energy: -163.269 flat angles P-C4'-P energy: -105.670 tors. eta vs tors. theta energy: -227.625 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2466.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.044715 (E_RNA) where: Base-Base interactions energy: -1671.476 where: short stacking energy: -729.719 Base-Backbone interact. energy: -3.175 local terms energy: -796.393055 where: bonds (distance) C4'-P energy: -149.185 bonds (distance) P-C4' energy: -134.004 flat angles C4'-P-C4' energy: -181.538 flat angles P-C4'-P energy: -125.901 tors. eta vs tors. theta energy: -205.766 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2329.672614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.672614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.850563 (E_RNA) where: Base-Base interactions energy: -1590.750 where: short stacking energy: -664.374 Base-Backbone interact. energy: 0.050 local terms energy: -749.150045 where: bonds (distance) C4'-P energy: -138.767 bonds (distance) P-C4' energy: -162.052 flat angles C4'-P-C4' energy: -161.469 flat angles P-C4'-P energy: -93.656 tors. eta vs tors. theta energy: -193.206 Dist. restrs. and SS energy: 10.178 (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: 42 Temperature: 1.200000 Total energy: -2230.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.168712 (E_RNA) where: Base-Base interactions energy: -1514.958 where: short stacking energy: -608.567 Base-Backbone interact. energy: -2.607 local terms energy: -720.603941 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -141.529 flat angles C4'-P-C4' energy: -156.992 flat angles P-C4'-P energy: -104.325 tors. eta vs tors. theta energy: -169.351 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2174.576451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.576451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.829041 (E_RNA) where: Base-Base interactions energy: -1503.782 where: short stacking energy: -604.643 Base-Backbone interact. energy: -1.367 local terms energy: -672.679860 where: bonds (distance) C4'-P energy: -144.441 bonds (distance) P-C4' energy: -107.369 flat angles C4'-P-C4' energy: -156.417 flat angles P-C4'-P energy: -108.690 tors. eta vs tors. theta energy: -155.763 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2050.009208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.009208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.518956 (E_RNA) where: Base-Base interactions energy: -1430.604 where: short stacking energy: -596.976 Base-Backbone interact. energy: 1.894 local terms energy: -632.809255 where: bonds (distance) C4'-P energy: -119.349 bonds (distance) P-C4' energy: -134.884 flat angles C4'-P-C4' energy: -154.566 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -161.741 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1806.699409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.699409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.557827 (E_RNA) where: Base-Base interactions energy: -1241.581 where: short stacking energy: -520.100 Base-Backbone interact. energy: -1.801 local terms energy: -581.176189 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -125.213 flat angles C4'-P-C4' energy: -150.399 flat angles P-C4'-P energy: -71.162 tors. eta vs tors. theta energy: -117.306 Dist. restrs. and SS energy: 17.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2897.672531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.672531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.929477 (E_RNA) where: Base-Base interactions energy: -1958.583 where: short stacking energy: -859.160 Base-Backbone interact. energy: -2.168 local terms energy: -946.179138 where: bonds (distance) C4'-P energy: -182.274 bonds (distance) P-C4' energy: -173.221 flat angles C4'-P-C4' energy: -204.350 flat angles P-C4'-P energy: -124.619 tors. eta vs tors. theta energy: -261.716 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2841.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.352571 (E_RNA) where: Base-Base interactions energy: -1948.039 where: short stacking energy: -870.847 Base-Backbone interact. energy: -3.965 local terms energy: -891.347657 where: bonds (distance) C4'-P energy: -149.940 bonds (distance) P-C4' energy: -166.402 flat angles C4'-P-C4' energy: -204.937 flat angles P-C4'-P energy: -125.975 tors. eta vs tors. theta energy: -244.094 Dist. restrs. and SS energy: 2.035 (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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2648.140485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.140485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.627979 (E_RNA) where: Base-Base interactions energy: -1813.495 where: short stacking energy: -776.985 Base-Backbone interact. energy: -1.544 local terms energy: -836.589859 where: bonds (distance) C4'-P energy: -150.268 bonds (distance) P-C4' energy: -163.868 flat angles C4'-P-C4' energy: -185.533 flat angles P-C4'-P energy: -116.785 tors. eta vs tors. theta energy: -220.136 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2562.156929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.156929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.798974 (E_RNA) where: Base-Base interactions energy: -1771.216 where: short stacking energy: -753.297 Base-Backbone interact. energy: -2.443 local terms energy: -792.139708 where: bonds (distance) C4'-P energy: -148.983 bonds (distance) P-C4' energy: -156.751 flat angles C4'-P-C4' energy: -168.112 flat angles P-C4'-P energy: -107.136 tors. eta vs tors. theta energy: -211.158 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2526.545539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.545539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.227203 (E_RNA) where: Base-Base interactions energy: -1735.097 where: short stacking energy: -748.872 Base-Backbone interact. energy: -2.198 local terms energy: -793.931691 where: bonds (distance) C4'-P energy: -149.714 bonds (distance) P-C4' energy: -132.627 flat angles C4'-P-C4' energy: -182.918 flat angles P-C4'-P energy: -107.906 tors. eta vs tors. theta energy: -220.767 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2389.456401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.456401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.435447 (E_RNA) where: Base-Base interactions energy: -1633.063 where: short stacking energy: -706.507 Base-Backbone interact. energy: -3.053 local terms energy: -758.318977 where: bonds (distance) C4'-P energy: -133.821 bonds (distance) P-C4' energy: -136.989 flat angles C4'-P-C4' energy: -175.433 flat angles P-C4'-P energy: -114.578 tors. eta vs tors. theta energy: -197.498 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2246.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.820687 (E_RNA) where: Base-Base interactions energy: -1545.428 where: short stacking energy: -643.853 Base-Backbone interact. energy: -3.217 local terms energy: -708.175672 where: bonds (distance) C4'-P energy: -138.830 bonds (distance) P-C4' energy: -127.311 flat angles C4'-P-C4' energy: -163.528 flat angles P-C4'-P energy: -104.284 tors. eta vs tors. theta energy: -174.223 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2117.906354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.906354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.433293 (E_RNA) where: Base-Base interactions energy: -1481.661 where: short stacking energy: -627.611 Base-Backbone interact. energy: -0.122 local terms energy: -650.650659 where: bonds (distance) C4'-P energy: -141.313 bonds (distance) P-C4' energy: -129.802 flat angles C4'-P-C4' energy: -152.953 flat angles P-C4'-P energy: -75.416 tors. eta vs tors. theta energy: -151.168 Dist. restrs. and SS energy: 14.527 (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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -2095.914644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.914644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.004445 (E_RNA) where: Base-Base interactions energy: -1426.076 where: short stacking energy: -624.885 Base-Backbone interact. energy: 8.756 local terms energy: -682.684144 where: bonds (distance) C4'-P energy: -136.330 bonds (distance) P-C4' energy: -159.569 flat angles C4'-P-C4' energy: -140.198 flat angles P-C4'-P energy: -89.114 tors. eta vs tors. theta energy: -157.473 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1768.941520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.941520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.325792 (E_RNA) where: Base-Base interactions energy: -1239.539 where: short stacking energy: -503.148 Base-Backbone interact. energy: -0.235 local terms energy: -567.551177 where: bonds (distance) C4'-P energy: -92.574 bonds (distance) P-C4' energy: -144.844 flat angles C4'-P-C4' energy: -130.929 flat angles P-C4'-P energy: -87.125 tors. eta vs tors. theta energy: -112.079 Dist. restrs. and SS energy: 38.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2930.910146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.910146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.306816 (E_RNA) where: Base-Base interactions energy: -2007.899 where: short stacking energy: -866.314 Base-Backbone interact. energy: -4.025 local terms energy: -921.382229 where: bonds (distance) C4'-P energy: -182.804 bonds (distance) P-C4' energy: -154.419 flat angles C4'-P-C4' energy: -189.225 flat angles P-C4'-P energy: -136.591 tors. eta vs tors. theta energy: -258.343 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2761.391362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.391362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.119664 (E_RNA) where: Base-Base interactions energy: -1896.149 where: short stacking energy: -820.914 Base-Backbone interact. energy: -2.903 local terms energy: -867.067158 where: bonds (distance) C4'-P energy: -168.801 bonds (distance) P-C4' energy: -159.020 flat angles C4'-P-C4' energy: -178.982 flat angles P-C4'-P energy: -131.081 tors. eta vs tors. theta energy: -229.183 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2669.714587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.714587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.413202 (E_RNA) where: Base-Base interactions energy: -1836.817 where: short stacking energy: -822.617 Base-Backbone interact. energy: -1.472 local terms energy: -835.124589 where: bonds (distance) C4'-P energy: -166.724 bonds (distance) P-C4' energy: -145.112 flat angles C4'-P-C4' energy: -180.176 flat angles P-C4'-P energy: -104.441 tors. eta vs tors. theta energy: -238.672 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2537.995944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.995944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.587206 (E_RNA) where: Base-Base interactions energy: -1759.888 where: short stacking energy: -759.811 Base-Backbone interact. energy: -1.429 local terms energy: -780.270437 where: bonds (distance) C4'-P energy: -149.793 bonds (distance) P-C4' energy: -157.385 flat angles C4'-P-C4' energy: -175.221 flat angles P-C4'-P energy: -97.193 tors. eta vs tors. theta energy: -200.678 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: 44 Temperature: 1.100000 Total energy: -2436.332494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.332494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.313519 (E_RNA) where: Base-Base interactions energy: -1659.136 where: short stacking energy: -751.746 Base-Backbone interact. energy: -1.068 local terms energy: -784.110004 where: bonds (distance) C4'-P energy: -144.370 bonds (distance) P-C4' energy: -141.495 flat angles C4'-P-C4' energy: -170.488 flat angles P-C4'-P energy: -107.138 tors. eta vs tors. theta energy: -220.620 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2461.292668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.375085 (E_RNA) where: Base-Base interactions energy: -1698.871 where: short stacking energy: -703.777 Base-Backbone interact. energy: 1.920 local terms energy: -766.424321 where: bonds (distance) C4'-P energy: -160.554 bonds (distance) P-C4' energy: -159.469 flat angles C4'-P-C4' energy: -152.745 flat angles P-C4'-P energy: -99.931 tors. eta vs tors. theta energy: -193.725 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2257.046920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.046920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.168574 (E_RNA) where: Base-Base interactions energy: -1540.156 where: short stacking energy: -645.247 Base-Backbone interact. energy: -4.868 local terms energy: -724.144426 where: bonds (distance) C4'-P energy: -145.432 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -157.568 flat angles P-C4'-P energy: -102.520 tors. eta vs tors. theta energy: -184.317 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2112.503593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.503593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.982290 (E_RNA) where: Base-Base interactions energy: -1452.027 where: short stacking energy: -589.137 Base-Backbone interact. energy: 5.159 local terms energy: -671.114685 where: bonds (distance) C4'-P energy: -127.464 bonds (distance) P-C4' energy: -147.440 flat angles C4'-P-C4' energy: -140.614 flat angles P-C4'-P energy: -102.324 tors. eta vs tors. theta energy: -153.272 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2026.548897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.548897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.418092 (E_RNA) where: Base-Base interactions energy: -1403.570 where: short stacking energy: -567.746 Base-Backbone interact. energy: -1.526 local terms energy: -625.322346 where: bonds (distance) C4'-P energy: -123.135 bonds (distance) P-C4' energy: -130.635 flat angles C4'-P-C4' energy: -146.666 flat angles P-C4'-P energy: -89.550 tors. eta vs tors. theta energy: -135.337 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1772.338015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.338015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.196737 (E_RNA) where: Base-Base interactions energy: -1240.569 where: short stacking energy: -466.593 Base-Backbone interact. energy: -3.223 local terms energy: -543.403957 where: bonds (distance) C4'-P energy: -128.851 bonds (distance) P-C4' energy: -136.940 flat angles C4'-P-C4' energy: -108.671 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: 14.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2929.477633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.477633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.709802 (E_RNA) where: Base-Base interactions energy: -2009.408 where: short stacking energy: -859.545 Base-Backbone interact. energy: -1.344 local terms energy: -922.958751 where: bonds (distance) C4'-P energy: -171.532 bonds (distance) P-C4' energy: -184.163 flat angles C4'-P-C4' energy: -189.687 flat angles P-C4'-P energy: -124.521 tors. eta vs tors. theta energy: -253.055 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2797.950810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.950810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.332788 (E_RNA) where: Base-Base interactions energy: -1902.540 where: short stacking energy: -840.896 Base-Backbone interact. energy: -2.420 local terms energy: -895.372950 where: bonds (distance) C4'-P energy: -165.283 bonds (distance) P-C4' energy: -166.128 flat angles C4'-P-C4' energy: -196.204 flat angles P-C4'-P energy: -125.081 tors. eta vs tors. theta energy: -242.676 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2724.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.775753 (E_RNA) where: Base-Base interactions energy: -1879.837 where: short stacking energy: -808.655 Base-Backbone interact. energy: -3.152 local terms energy: -845.786442 where: bonds (distance) C4'-P energy: -149.573 bonds (distance) P-C4' energy: -170.775 flat angles C4'-P-C4' energy: -174.168 flat angles P-C4'-P energy: -117.904 tors. eta vs tors. theta energy: -233.367 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2557.600337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.600337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.680762 (E_RNA) where: Base-Base interactions energy: -1750.571 where: short stacking energy: -755.499 Base-Backbone interact. energy: -2.687 local terms energy: -808.422869 where: bonds (distance) C4'-P energy: -133.536 bonds (distance) P-C4' energy: -169.971 flat angles C4'-P-C4' energy: -172.219 flat angles P-C4'-P energy: -117.220 tors. eta vs tors. theta energy: -215.477 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2475.057967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.057967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.633447 (E_RNA) where: Base-Base interactions energy: -1699.760 where: short stacking energy: -743.630 Base-Backbone interact. energy: -1.534 local terms energy: -778.339317 where: bonds (distance) C4'-P energy: -143.772 bonds (distance) P-C4' energy: -140.742 flat angles C4'-P-C4' energy: -182.859 flat angles P-C4'-P energy: -106.149 tors. eta vs tors. theta energy: -204.818 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2446.622432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.622432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.665064 (E_RNA) where: Base-Base interactions energy: -1706.443 where: short stacking energy: -690.763 Base-Backbone interact. energy: -3.535 local terms energy: -741.686466 where: bonds (distance) C4'-P energy: -125.866 bonds (distance) P-C4' energy: -142.472 flat angles C4'-P-C4' energy: -161.737 flat angles P-C4'-P energy: -102.891 tors. eta vs tors. theta energy: -208.721 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2212.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.905637 (E_RNA) where: Base-Base interactions energy: -1504.429 where: short stacking energy: -632.182 Base-Backbone interact. energy: -3.042 local terms energy: -717.434559 where: bonds (distance) C4'-P energy: -137.907 bonds (distance) P-C4' energy: -132.764 flat angles C4'-P-C4' energy: -175.267 flat angles P-C4'-P energy: -98.962 tors. eta vs tors. theta energy: -172.535 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2120.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.039785 (E_RNA) where: Base-Base interactions energy: -1407.679 where: short stacking energy: -605.550 Base-Backbone interact. energy: 1.410 local terms energy: -727.770738 where: bonds (distance) C4'-P energy: -143.809 bonds (distance) P-C4' energy: -148.185 flat angles C4'-P-C4' energy: -170.122 flat angles P-C4'-P energy: -99.783 tors. eta vs tors. theta energy: -165.873 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2057.125228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.125228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.132943 (E_RNA) where: Base-Base interactions energy: -1411.639 where: short stacking energy: -595.729 Base-Backbone interact. energy: 5.579 local terms energy: -661.073106 where: bonds (distance) C4'-P energy: -138.377 bonds (distance) P-C4' energy: -140.025 flat angles C4'-P-C4' energy: -148.928 flat angles P-C4'-P energy: -77.277 tors. eta vs tors. theta energy: -156.466 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1793.120774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.120774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.679844 (E_RNA) where: Base-Base interactions energy: -1236.821 where: short stacking energy: -498.686 Base-Backbone interact. energy: -1.321 local terms energy: -579.537601 where: bonds (distance) C4'-P energy: -125.855 bonds (distance) P-C4' energy: -113.212 flat angles C4'-P-C4' energy: -146.461 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -112.503 Dist. restrs. and SS energy: 24.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2900.591735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.591735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.774061 (E_RNA) where: Base-Base interactions energy: -1982.856 where: short stacking energy: -847.912 Base-Backbone interact. energy: -0.942 local terms energy: -920.975947 where: bonds (distance) C4'-P energy: -171.696 bonds (distance) P-C4' energy: -155.774 flat angles C4'-P-C4' energy: -197.194 flat angles P-C4'-P energy: -142.882 tors. eta vs tors. theta energy: -253.430 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2786.131421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.131421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.050794 (E_RNA) where: Base-Base interactions energy: -1911.867 where: short stacking energy: -850.085 Base-Backbone interact. energy: 1.929 local terms energy: -880.112537 where: bonds (distance) C4'-P energy: -169.195 bonds (distance) P-C4' energy: -147.008 flat angles C4'-P-C4' energy: -186.925 flat angles P-C4'-P energy: -137.400 tors. eta vs tors. theta energy: -239.586 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2704.799981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.799981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.769902 (E_RNA) where: Base-Base interactions energy: -1860.914 where: short stacking energy: -792.850 Base-Backbone interact. energy: -2.411 local terms energy: -845.445544 where: bonds (distance) C4'-P energy: -171.540 bonds (distance) P-C4' energy: -155.661 flat angles C4'-P-C4' energy: -188.806 flat angles P-C4'-P energy: -120.988 tors. eta vs tors. theta energy: -208.451 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2507.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.359450 (E_RNA) where: Base-Base interactions energy: -1700.519 where: short stacking energy: -732.007 Base-Backbone interact. energy: -4.190 local terms energy: -805.650475 where: bonds (distance) C4'-P energy: -165.732 bonds (distance) P-C4' energy: -141.837 flat angles C4'-P-C4' energy: -175.572 flat angles P-C4'-P energy: -113.258 tors. eta vs tors. theta energy: -209.251 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2461.969202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.969202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.208566 (E_RNA) where: Base-Base interactions energy: -1662.758 where: short stacking energy: -715.484 Base-Backbone interact. energy: -3.489 local terms energy: -800.961340 where: bonds (distance) C4'-P energy: -149.020 bonds (distance) P-C4' energy: -175.911 flat angles C4'-P-C4' energy: -163.370 flat angles P-C4'-P energy: -112.245 tors. eta vs tors. theta energy: -200.415 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2402.401986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.206045 (E_RNA) where: Base-Base interactions energy: -1636.867 where: short stacking energy: -692.140 Base-Backbone interact. energy: -2.467 local terms energy: -766.871622 where: bonds (distance) C4'-P energy: -148.444 bonds (distance) P-C4' energy: -141.313 flat angles C4'-P-C4' energy: -175.208 flat angles P-C4'-P energy: -109.959 tors. eta vs tors. theta energy: -191.948 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2320.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.925932 (E_RNA) where: Base-Base interactions energy: -1583.814 where: short stacking energy: -679.649 Base-Backbone interact. energy: -1.958 local terms energy: -748.153546 where: bonds (distance) C4'-P energy: -139.795 bonds (distance) P-C4' energy: -141.838 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -110.127 tors. eta vs tors. theta energy: -206.272 Dist. restrs. and SS energy: 13.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2144.468652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.468652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.516473 (E_RNA) where: Base-Base interactions energy: -1460.887 where: short stacking energy: -590.258 Base-Backbone interact. energy: 1.594 local terms energy: -688.223458 where: bonds (distance) C4'-P energy: -135.810 bonds (distance) P-C4' energy: -138.156 flat angles C4'-P-C4' energy: -161.517 flat angles P-C4'-P energy: -97.356 tors. eta vs tors. theta energy: -155.384 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2055.516557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.516557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.292807 (E_RNA) where: Base-Base interactions energy: -1406.495 where: short stacking energy: -565.089 Base-Backbone interact. energy: -1.273 local terms energy: -657.524947 where: bonds (distance) C4'-P energy: -115.300 bonds (distance) P-C4' energy: -154.716 flat angles C4'-P-C4' energy: -144.334 flat angles P-C4'-P energy: -91.444 tors. eta vs tors. theta energy: -151.731 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1849.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.919837 (E_RNA) where: Base-Base interactions energy: -1277.873 where: short stacking energy: -494.648 Base-Backbone interact. energy: 0.413 local terms energy: -590.460260 where: bonds (distance) C4'-P energy: -126.965 bonds (distance) P-C4' energy: -129.703 flat angles C4'-P-C4' energy: -135.157 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -117.124 Dist. restrs. and SS energy: 18.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2934.884320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.884320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.530700 (E_RNA) where: Base-Base interactions energy: -2018.045 where: short stacking energy: -851.811 Base-Backbone interact. energy: -2.314 local terms energy: -917.171623 where: bonds (distance) C4'-P energy: -172.766 bonds (distance) P-C4' energy: -177.860 flat angles C4'-P-C4' energy: -203.779 flat angles P-C4'-P energy: -121.051 tors. eta vs tors. theta energy: -241.716 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2801.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.102590 (E_RNA) where: Base-Base interactions energy: -1923.140 where: short stacking energy: -862.718 Base-Backbone interact. energy: -5.163 local terms energy: -876.798937 where: bonds (distance) C4'-P energy: -154.488 bonds (distance) P-C4' energy: -175.595 flat angles C4'-P-C4' energy: -181.587 flat angles P-C4'-P energy: -120.675 tors. eta vs tors. theta energy: -244.454 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2713.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.268714 (E_RNA) where: Base-Base interactions energy: -1855.973 where: short stacking energy: -819.099 Base-Backbone interact. energy: 0.210 local terms energy: -862.505446 where: bonds (distance) C4'-P energy: -144.424 bonds (distance) P-C4' energy: -164.563 flat angles C4'-P-C4' energy: -185.459 flat angles P-C4'-P energy: -134.117 tors. eta vs tors. theta energy: -233.942 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2526.306404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.306404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.737015 (E_RNA) where: Base-Base interactions energy: -1691.889 where: short stacking energy: -740.564 Base-Backbone interact. energy: -1.890 local terms energy: -842.958287 where: bonds (distance) C4'-P energy: -149.683 bonds (distance) P-C4' energy: -166.515 flat angles C4'-P-C4' energy: -184.080 flat angles P-C4'-P energy: -128.298 tors. eta vs tors. theta energy: -214.383 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2405.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.345473 (E_RNA) where: Base-Base interactions energy: -1608.884 where: short stacking energy: -699.975 Base-Backbone interact. energy: -4.734 local terms energy: -797.727736 where: bonds (distance) C4'-P energy: -163.957 bonds (distance) P-C4' energy: -161.388 flat angles C4'-P-C4' energy: -176.513 flat angles P-C4'-P energy: -111.697 tors. eta vs tors. theta energy: -184.173 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2403.118015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.118015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.592681 (E_RNA) where: Base-Base interactions energy: -1644.202 where: short stacking energy: -689.723 Base-Backbone interact. energy: 0.495 local terms energy: -763.885345 where: bonds (distance) C4'-P energy: -146.298 bonds (distance) P-C4' energy: -151.941 flat angles C4'-P-C4' energy: -163.146 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -197.354 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2268.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.199533 (E_RNA) where: Base-Base interactions energy: -1586.900 where: short stacking energy: -650.306 Base-Backbone interact. energy: -1.967 local terms energy: -704.332509 where: bonds (distance) C4'-P energy: -149.875 bonds (distance) P-C4' energy: -117.799 flat angles C4'-P-C4' energy: -172.458 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -174.729 Dist. restrs. and SS energy: 24.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2175.020491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.020491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.387503 (E_RNA) where: Base-Base interactions energy: -1495.098 where: short stacking energy: -596.643 Base-Backbone interact. energy: -3.254 local terms energy: -684.035621 where: bonds (distance) C4'-P energy: -121.096 bonds (distance) P-C4' energy: -152.026 flat angles C4'-P-C4' energy: -144.904 flat angles P-C4'-P energy: -93.628 tors. eta vs tors. theta energy: -172.381 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2089.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.495561 (E_RNA) where: Base-Base interactions energy: -1421.498 where: short stacking energy: -562.145 Base-Backbone interact. energy: -3.025 local terms energy: -670.972854 where: bonds (distance) C4'-P energy: -110.539 bonds (distance) P-C4' energy: -161.269 flat angles C4'-P-C4' energy: -156.110 flat angles P-C4'-P energy: -97.526 tors. eta vs tors. theta energy: -145.529 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1853.229161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.229161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.316488 (E_RNA) where: Base-Base interactions energy: -1259.911 where: short stacking energy: -515.786 Base-Backbone interact. energy: 3.300 local terms energy: -614.705225 where: bonds (distance) C4'-P energy: -122.219 bonds (distance) P-C4' energy: -136.462 flat angles C4'-P-C4' energy: -144.364 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -129.442 Dist. restrs. and SS energy: 18.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2956.490044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.490044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.888292 (E_RNA) where: Base-Base interactions energy: -2046.894 where: short stacking energy: -886.658 Base-Backbone interact. energy: -0.544 local terms energy: -912.449980 where: bonds (distance) C4'-P energy: -153.256 bonds (distance) P-C4' energy: -164.662 flat angles C4'-P-C4' energy: -203.380 flat angles P-C4'-P energy: -133.231 tors. eta vs tors. theta energy: -257.920 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2799.114348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.114348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.790065 (E_RNA) where: Base-Base interactions energy: -1905.188 where: short stacking energy: -809.405 Base-Backbone interact. energy: -1.695 local terms energy: -895.906309 where: bonds (distance) C4'-P energy: -171.205 bonds (distance) P-C4' energy: -172.559 flat angles C4'-P-C4' energy: -195.758 flat angles P-C4'-P energy: -121.301 tors. eta vs tors. theta energy: -235.083 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2712.078654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.078654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.734652 (E_RNA) where: Base-Base interactions energy: -1840.061 where: short stacking energy: -803.784 Base-Backbone interact. energy: -3.200 local terms energy: -872.473359 where: bonds (distance) C4'-P energy: -160.781 bonds (distance) P-C4' energy: -150.216 flat angles C4'-P-C4' energy: -200.715 flat angles P-C4'-P energy: -130.498 tors. eta vs tors. theta energy: -230.264 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2578.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.195830 (E_RNA) where: Base-Base interactions energy: -1738.060 where: short stacking energy: -764.184 Base-Backbone interact. energy: -3.110 local terms energy: -843.025808 where: bonds (distance) C4'-P energy: -148.895 bonds (distance) P-C4' energy: -180.253 flat angles C4'-P-C4' energy: -177.617 flat angles P-C4'-P energy: -123.366 tors. eta vs tors. theta energy: -212.896 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2423.195498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.195498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.350273 (E_RNA) where: Base-Base interactions energy: -1695.194 where: short stacking energy: -725.107 Base-Backbone interact. energy: -1.353 local terms energy: -734.803886 where: bonds (distance) C4'-P energy: -129.114 bonds (distance) P-C4' energy: -137.339 flat angles C4'-P-C4' energy: -170.592 flat angles P-C4'-P energy: -98.604 tors. eta vs tors. theta energy: -199.154 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2356.840988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.840988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.674088 (E_RNA) where: Base-Base interactions energy: -1601.820 where: short stacking energy: -658.593 Base-Backbone interact. energy: 1.450 local terms energy: -762.304097 where: bonds (distance) C4'-P energy: -156.832 bonds (distance) P-C4' energy: -136.437 flat angles C4'-P-C4' energy: -169.187 flat angles P-C4'-P energy: -105.281 tors. eta vs tors. theta energy: -194.567 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2210.545847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.545847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.523836 (E_RNA) where: Base-Base interactions energy: -1512.786 where: short stacking energy: -613.809 Base-Backbone interact. energy: 2.700 local terms energy: -721.437873 where: bonds (distance) C4'-P energy: -144.155 bonds (distance) P-C4' energy: -141.726 flat angles C4'-P-C4' energy: -177.398 flat angles P-C4'-P energy: -91.057 tors. eta vs tors. theta energy: -167.102 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2122.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.377325 (E_RNA) where: Base-Base interactions energy: -1461.839 where: short stacking energy: -606.823 Base-Backbone interact. energy: -2.057 local terms energy: -669.482045 where: bonds (distance) C4'-P energy: -133.711 bonds (distance) P-C4' energy: -142.775 flat angles C4'-P-C4' energy: -143.990 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -147.052 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2097.854580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.854580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.412851 (E_RNA) where: Base-Base interactions energy: -1457.689 where: short stacking energy: -607.539 Base-Backbone interact. energy: 1.140 local terms energy: -647.863736 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -136.409 flat angles C4'-P-C4' energy: -144.012 flat angles P-C4'-P energy: -83.898 tors. eta vs tors. theta energy: -175.734 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1843.151041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.151041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.160765 (E_RNA) where: Base-Base interactions energy: -1263.919 where: short stacking energy: -497.924 Base-Backbone interact. energy: -1.278 local terms energy: -594.964087 where: bonds (distance) C4'-P energy: -128.499 bonds (distance) P-C4' energy: -121.626 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -79.131 tors. eta vs tors. theta energy: -122.254 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2962.256511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.256511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.593524 (E_RNA) where: Base-Base interactions energy: -2035.590 where: short stacking energy: -871.965 Base-Backbone interact. energy: -3.143 local terms energy: -924.860677 where: bonds (distance) C4'-P energy: -182.350 bonds (distance) P-C4' energy: -160.135 flat angles C4'-P-C4' energy: -201.219 flat angles P-C4'-P energy: -127.244 tors. eta vs tors. theta energy: -253.913 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2824.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.932380 (E_RNA) where: Base-Base interactions energy: -1958.406 where: short stacking energy: -827.953 Base-Backbone interact. energy: -3.811 local terms energy: -867.715151 where: bonds (distance) C4'-P energy: -171.936 bonds (distance) P-C4' energy: -156.128 flat angles C4'-P-C4' energy: -169.320 flat angles P-C4'-P energy: -122.364 tors. eta vs tors. theta energy: -247.967 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2765.782868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.782868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.745603 (E_RNA) where: Base-Base interactions energy: -1885.416 where: short stacking energy: -826.419 Base-Backbone interact. energy: -2.064 local terms energy: -881.266108 where: bonds (distance) C4'-P energy: -154.255 bonds (distance) P-C4' energy: -174.393 flat angles C4'-P-C4' energy: -186.911 flat angles P-C4'-P energy: -135.106 tors. eta vs tors. theta energy: -230.602 Dist. restrs. and SS energy: 2.963 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2581.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.930552 (E_RNA) where: Base-Base interactions energy: -1765.450 where: short stacking energy: -781.224 Base-Backbone interact. energy: -0.274 local terms energy: -819.206611 where: bonds (distance) C4'-P energy: -153.423 bonds (distance) P-C4' energy: -162.454 flat angles C4'-P-C4' energy: -171.173 flat angles P-C4'-P energy: -110.512 tors. eta vs tors. theta energy: -221.645 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2486.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.709960 (E_RNA) where: Base-Base interactions energy: -1701.634 where: short stacking energy: -725.242 Base-Backbone interact. energy: -0.987 local terms energy: -788.089020 where: bonds (distance) C4'-P energy: -137.036 bonds (distance) P-C4' energy: -169.752 flat angles C4'-P-C4' energy: -163.535 flat angles P-C4'-P energy: -108.031 tors. eta vs tors. theta energy: -209.734 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2393.077998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.077998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.591801 (E_RNA) where: Base-Base interactions energy: -1640.400 where: short stacking energy: -710.220 Base-Backbone interact. energy: -0.070 local terms energy: -757.121981 where: bonds (distance) C4'-P energy: -129.912 bonds (distance) P-C4' energy: -156.812 flat angles C4'-P-C4' energy: -170.362 flat angles P-C4'-P energy: -101.279 tors. eta vs tors. theta energy: -198.757 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2266.281149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.281149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.878053 (E_RNA) where: Base-Base interactions energy: -1586.785 where: short stacking energy: -672.844 Base-Backbone interact. energy: -4.587 local terms energy: -695.505661 where: bonds (distance) C4'-P energy: -121.710 bonds (distance) P-C4' energy: -121.848 flat angles C4'-P-C4' energy: -166.122 flat angles P-C4'-P energy: -99.919 tors. eta vs tors. theta energy: -185.907 Dist. restrs. and SS energy: 20.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2134.318656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.318656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.399813 (E_RNA) where: Base-Base interactions energy: -1480.477 where: short stacking energy: -575.038 Base-Backbone interact. energy: 0.337 local terms energy: -660.260247 where: bonds (distance) C4'-P energy: -137.961 bonds (distance) P-C4' energy: -129.208 flat angles C4'-P-C4' energy: -163.458 flat angles P-C4'-P energy: -80.872 tors. eta vs tors. theta energy: -148.761 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2035.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.567519 (E_RNA) where: Base-Base interactions energy: -1401.587 where: short stacking energy: -553.921 Base-Backbone interact. energy: 0.150 local terms energy: -641.130762 where: bonds (distance) C4'-P energy: -137.728 bonds (distance) P-C4' energy: -151.316 flat angles C4'-P-C4' energy: -133.985 flat angles P-C4'-P energy: -87.450 tors. eta vs tors. theta energy: -130.652 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1897.436591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.436591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.484066 (E_RNA) where: Base-Base interactions energy: -1333.117 where: short stacking energy: -537.219 Base-Backbone interact. energy: -1.002 local terms energy: -581.365405 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -104.136 flat angles C4'-P-C4' energy: -142.434 flat angles P-C4'-P energy: -90.601 tors. eta vs tors. theta energy: -116.642 Dist. restrs. and SS energy: 18.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2964.848966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.848966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.533338 (E_RNA) where: Base-Base interactions energy: -2033.729 where: short stacking energy: -868.558 Base-Backbone interact. energy: -2.856 local terms energy: -930.948887 where: bonds (distance) C4'-P energy: -179.325 bonds (distance) P-C4' energy: -175.145 flat angles C4'-P-C4' energy: -184.966 flat angles P-C4'-P energy: -138.189 tors. eta vs tors. theta energy: -253.324 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2839.360939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.360939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.554210 (E_RNA) where: Base-Base interactions energy: -1986.743 where: short stacking energy: -870.680 Base-Backbone interact. energy: -2.991 local terms energy: -855.820201 where: bonds (distance) C4'-P energy: -161.298 bonds (distance) P-C4' energy: -153.551 flat angles C4'-P-C4' energy: -183.461 flat angles P-C4'-P energy: -112.625 tors. eta vs tors. theta energy: -244.885 Dist. restrs. and SS energy: 6.193 (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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2715.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.830501 (E_RNA) where: Base-Base interactions energy: -1839.018 where: short stacking energy: -779.429 Base-Backbone interact. energy: -4.577 local terms energy: -876.235656 where: bonds (distance) C4'-P energy: -153.474 bonds (distance) P-C4' energy: -176.546 flat angles C4'-P-C4' energy: -189.978 flat angles P-C4'-P energy: -134.745 tors. eta vs tors. theta energy: -221.492 Dist. restrs. and SS energy: 4.526 (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: 50 Temperature: 1.050000 Total energy: -2582.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.168206 (E_RNA) where: Base-Base interactions energy: -1787.515 where: short stacking energy: -780.086 Base-Backbone interact. energy: -0.514 local terms energy: -799.139319 where: bonds (distance) C4'-P energy: -138.391 bonds (distance) P-C4' energy: -143.561 flat angles C4'-P-C4' energy: -171.954 flat angles P-C4'-P energy: -119.735 tors. eta vs tors. theta energy: -225.499 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2490.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.381962 (E_RNA) where: Base-Base interactions energy: -1712.899 where: short stacking energy: -708.136 Base-Backbone interact. energy: -0.502 local terms energy: -778.980650 where: bonds (distance) C4'-P energy: -146.382 bonds (distance) P-C4' energy: -150.925 flat angles C4'-P-C4' energy: -160.961 flat angles P-C4'-P energy: -114.376 tors. eta vs tors. theta energy: -206.337 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2362.307355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.307355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.286329 (E_RNA) where: Base-Base interactions energy: -1637.455 where: short stacking energy: -692.883 Base-Backbone interact. energy: -2.219 local terms energy: -728.612160 where: bonds (distance) C4'-P energy: -117.199 bonds (distance) P-C4' energy: -139.146 flat angles C4'-P-C4' energy: -160.603 flat angles P-C4'-P energy: -121.419 tors. eta vs tors. theta energy: -190.245 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2225.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.655963 (E_RNA) where: Base-Base interactions energy: -1524.556 where: short stacking energy: -602.776 Base-Backbone interact. energy: -0.912 local terms energy: -712.187780 where: bonds (distance) C4'-P energy: -135.771 bonds (distance) P-C4' energy: -145.437 flat angles C4'-P-C4' energy: -154.107 flat angles P-C4'-P energy: -94.495 tors. eta vs tors. theta energy: -182.379 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2205.986199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.838310 (E_RNA) where: Base-Base interactions energy: -1511.887 where: short stacking energy: -642.187 Base-Backbone interact. energy: -0.487 local terms energy: -705.464587 where: bonds (distance) C4'-P energy: -143.159 bonds (distance) P-C4' energy: -133.479 flat angles C4'-P-C4' energy: -148.196 flat angles P-C4'-P energy: -101.106 tors. eta vs tors. theta energy: -179.525 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2028.725928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.725928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.967506 (E_RNA) where: Base-Base interactions energy: -1409.089 where: short stacking energy: -559.872 Base-Backbone interact. energy: 0.131 local terms energy: -627.009256 where: bonds (distance) C4'-P energy: -125.832 bonds (distance) P-C4' energy: -134.878 flat angles C4'-P-C4' energy: -139.146 flat angles P-C4'-P energy: -90.141 tors. eta vs tors. theta energy: -137.013 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1869.412195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.412195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.966045 (E_RNA) where: Base-Base interactions energy: -1290.300 where: short stacking energy: -513.101 Base-Backbone interact. energy: -1.279 local terms energy: -599.386776 where: bonds (distance) C4'-P energy: -131.954 bonds (distance) P-C4' energy: -113.843 flat angles C4'-P-C4' energy: -142.471 flat angles P-C4'-P energy: -94.230 tors. eta vs tors. theta energy: -116.888 Dist. restrs. and SS energy: 21.554 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -3009.362930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.362930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.197715 (E_RNA) where: Base-Base interactions energy: -2098.678 where: short stacking energy: -879.184 Base-Backbone interact. energy: -4.208 local terms energy: -910.312277 where: bonds (distance) C4'-P energy: -167.775 bonds (distance) P-C4' energy: -158.845 flat angles C4'-P-C4' energy: -199.354 flat angles P-C4'-P energy: -136.113 tors. eta vs tors. theta energy: -248.226 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: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2850.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.964821 (E_RNA) where: Base-Base interactions energy: -1976.768 where: short stacking energy: -852.537 Base-Backbone interact. energy: -4.250 local terms energy: -876.946378 where: bonds (distance) C4'-P energy: -150.730 bonds (distance) P-C4' energy: -160.060 flat angles C4'-P-C4' energy: -189.322 flat angles P-C4'-P energy: -134.749 tors. eta vs tors. theta energy: -242.086 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2754.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.606615 (E_RNA) where: Base-Base interactions energy: -1884.550 where: short stacking energy: -846.049 Base-Backbone interact. energy: 1.314 local terms energy: -873.370026 where: bonds (distance) C4'-P energy: -163.715 bonds (distance) P-C4' energy: -162.028 flat angles C4'-P-C4' energy: -192.052 flat angles P-C4'-P energy: -109.488 tors. eta vs tors. theta energy: -246.087 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2597.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.799209 (E_RNA) where: Base-Base interactions energy: -1772.051 where: short stacking energy: -771.235 Base-Backbone interact. energy: 2.009 local terms energy: -832.757141 where: bonds (distance) C4'-P energy: -154.217 bonds (distance) P-C4' energy: -149.934 flat angles C4'-P-C4' energy: -186.890 flat angles P-C4'-P energy: -124.734 tors. eta vs tors. theta energy: -216.983 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2547.324666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.324666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.583226 (E_RNA) where: Base-Base interactions energy: -1758.492 where: short stacking energy: -741.845 Base-Backbone interact. energy: -0.805 local terms energy: -792.286331 where: bonds (distance) C4'-P energy: -132.942 bonds (distance) P-C4' energy: -156.736 flat angles C4'-P-C4' energy: -176.747 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -213.108 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2367.753939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.753939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.793340 (E_RNA) where: Base-Base interactions energy: -1588.679 where: short stacking energy: -662.495 Base-Backbone interact. energy: -2.944 local terms energy: -782.170097 where: bonds (distance) C4'-P energy: -155.820 bonds (distance) P-C4' energy: -150.586 flat angles C4'-P-C4' energy: -169.770 flat angles P-C4'-P energy: -115.922 tors. eta vs tors. theta energy: -190.072 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2229.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.987951 (E_RNA) where: Base-Base interactions energy: -1536.407 where: short stacking energy: -626.528 Base-Backbone interact. energy: 4.880 local terms energy: -713.461092 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -158.754 flat angles P-C4'-P energy: -110.022 tors. eta vs tors. theta energy: -170.203 Dist. restrs. and SS energy: 15.392 (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: 51 Temperature: 1.250000 Total energy: -2169.892127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.892127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.221800 (E_RNA) where: Base-Base interactions energy: -1495.167 where: short stacking energy: -620.338 Base-Backbone interact. energy: 0.307 local terms energy: -681.362359 where: bonds (distance) C4'-P energy: -128.129 bonds (distance) P-C4' energy: -155.263 flat angles C4'-P-C4' energy: -145.694 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -158.177 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2037.037840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.037840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.821974 (E_RNA) where: Base-Base interactions energy: -1405.112 where: short stacking energy: -565.311 Base-Backbone interact. energy: -1.726 local terms energy: -638.983892 where: bonds (distance) C4'-P energy: -106.534 bonds (distance) P-C4' energy: -139.644 flat angles C4'-P-C4' energy: -151.792 flat angles P-C4'-P energy: -87.123 tors. eta vs tors. theta energy: -153.890 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1942.260186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.260186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.945686 (E_RNA) where: Base-Base interactions energy: -1350.662 where: short stacking energy: -579.217 Base-Backbone interact. energy: -0.701 local terms energy: -616.583372 where: bonds (distance) C4'-P energy: -110.420 bonds (distance) P-C4' energy: -153.577 flat angles C4'-P-C4' energy: -131.867 flat angles P-C4'-P energy: -81.640 tors. eta vs tors. theta energy: -139.080 Dist. restrs. and SS energy: 25.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2952.434998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.434998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.373383 (E_RNA) where: Base-Base interactions energy: -2040.990 where: short stacking energy: -845.103 Base-Backbone interact. energy: -2.921 local terms energy: -910.462635 where: bonds (distance) C4'-P energy: -155.194 bonds (distance) P-C4' energy: -183.076 flat angles C4'-P-C4' energy: -198.670 flat angles P-C4'-P energy: -123.005 tors. eta vs tors. theta energy: -250.518 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2827.494956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.016018 (E_RNA) where: Base-Base interactions energy: -1950.706 where: short stacking energy: -861.916 Base-Backbone interact. energy: -3.271 local terms energy: -878.039396 where: bonds (distance) C4'-P energy: -152.711 bonds (distance) P-C4' energy: -156.386 flat angles C4'-P-C4' energy: -190.016 flat angles P-C4'-P energy: -122.109 tors. eta vs tors. theta energy: -256.818 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2706.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.376123 (E_RNA) where: Base-Base interactions energy: -1840.697 where: short stacking energy: -832.119 Base-Backbone interact. energy: -1.776 local terms energy: -865.902526 where: bonds (distance) C4'-P energy: -146.749 bonds (distance) P-C4' energy: -160.169 flat angles C4'-P-C4' energy: -181.143 flat angles P-C4'-P energy: -139.977 tors. eta vs tors. theta energy: -237.865 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2620.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.221422 (E_RNA) where: Base-Base interactions energy: -1803.996 where: short stacking energy: -776.918 Base-Backbone interact. energy: -0.519 local terms energy: -818.707184 where: bonds (distance) C4'-P energy: -148.634 bonds (distance) P-C4' energy: -156.979 flat angles C4'-P-C4' energy: -187.466 flat angles P-C4'-P energy: -94.608 tors. eta vs tors. theta energy: -231.019 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2566.863574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.863574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.166292 (E_RNA) where: Base-Base interactions energy: -1779.755 where: short stacking energy: -774.282 Base-Backbone interact. energy: -2.130 local terms energy: -793.281106 where: bonds (distance) C4'-P energy: -151.165 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -156.752 flat angles P-C4'-P energy: -113.358 tors. eta vs tors. theta energy: -229.922 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2390.149612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.149612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.758588 (E_RNA) where: Base-Base interactions energy: -1638.485 where: short stacking energy: -697.122 Base-Backbone interact. energy: -4.202 local terms energy: -754.072046 where: bonds (distance) C4'-P energy: -133.926 bonds (distance) P-C4' energy: -130.718 flat angles C4'-P-C4' energy: -152.805 flat angles P-C4'-P energy: -123.745 tors. eta vs tors. theta energy: -212.878 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2312.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.996412 (E_RNA) where: Base-Base interactions energy: -1593.340 where: short stacking energy: -641.845 Base-Backbone interact. energy: -0.003 local terms energy: -728.653791 where: bonds (distance) C4'-P energy: -141.366 bonds (distance) P-C4' energy: -149.250 flat angles C4'-P-C4' energy: -153.245 flat angles P-C4'-P energy: -104.748 tors. eta vs tors. theta energy: -180.046 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2173.020794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.020794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.717841 (E_RNA) where: Base-Base interactions energy: -1451.751 where: short stacking energy: -626.706 Base-Backbone interact. energy: -1.980 local terms energy: -722.986381 where: bonds (distance) C4'-P energy: -153.448 bonds (distance) P-C4' energy: -142.797 flat angles C4'-P-C4' energy: -159.355 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -165.475 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2031.261561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.261561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.762166 (E_RNA) where: Base-Base interactions energy: -1408.259 where: short stacking energy: -571.663 Base-Backbone interact. energy: 2.241 local terms energy: -631.744156 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -136.340 flat angles C4'-P-C4' energy: -152.054 flat angles P-C4'-P energy: -82.835 tors. eta vs tors. theta energy: -147.458 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1914.691496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.691496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.551549 (E_RNA) where: Base-Base interactions energy: -1302.098 where: short stacking energy: -514.733 Base-Backbone interact. energy: 5.292 local terms energy: -641.745295 where: bonds (distance) C4'-P energy: -131.662 bonds (distance) P-C4' energy: -131.858 flat angles C4'-P-C4' energy: -131.341 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -146.423 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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2946.436943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.436943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.853169 (E_RNA) where: Base-Base interactions energy: -2022.283 where: short stacking energy: -862.950 Base-Backbone interact. energy: -2.772 local terms energy: -923.797772 where: bonds (distance) C4'-P energy: -157.895 bonds (distance) P-C4' energy: -187.102 flat angles C4'-P-C4' energy: -207.100 flat angles P-C4'-P energy: -130.568 tors. eta vs tors. theta energy: -241.133 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2790.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.832437 (E_RNA) where: Base-Base interactions energy: -1921.812 where: short stacking energy: -832.011 Base-Backbone interact. energy: -1.841 local terms energy: -872.179543 where: bonds (distance) C4'-P energy: -161.576 bonds (distance) P-C4' energy: -164.664 flat angles C4'-P-C4' energy: -189.527 flat angles P-C4'-P energy: -120.102 tors. eta vs tors. theta energy: -236.310 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2682.638571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.638571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.433417 (E_RNA) where: Base-Base interactions energy: -1807.496 where: short stacking energy: -790.396 Base-Backbone interact. energy: -2.507 local terms energy: -875.430567 where: bonds (distance) C4'-P energy: -167.554 bonds (distance) P-C4' energy: -166.310 flat angles C4'-P-C4' energy: -183.826 flat angles P-C4'-P energy: -126.564 tors. eta vs tors. theta energy: -231.176 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2611.561246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.561246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.116132 (E_RNA) where: Base-Base interactions energy: -1788.404 where: short stacking energy: -770.051 Base-Backbone interact. energy: -2.411 local terms energy: -824.300753 where: bonds (distance) C4'-P energy: -144.004 bonds (distance) P-C4' energy: -154.750 flat angles C4'-P-C4' energy: -182.324 flat angles P-C4'-P energy: -123.427 tors. eta vs tors. theta energy: -219.797 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2480.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.835033 (E_RNA) where: Base-Base interactions energy: -1692.633 where: short stacking energy: -746.676 Base-Backbone interact. energy: -1.690 local terms energy: -789.512481 where: bonds (distance) C4'-P energy: -171.741 bonds (distance) P-C4' energy: -151.581 flat angles C4'-P-C4' energy: -155.307 flat angles P-C4'-P energy: -103.309 tors. eta vs tors. theta energy: -207.574 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2382.273272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.273272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.516990 (E_RNA) where: Base-Base interactions energy: -1648.266 where: short stacking energy: -688.944 Base-Backbone interact. energy: -4.039 local terms energy: -737.211766 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -157.667 flat angles C4'-P-C4' energy: -163.883 flat angles P-C4'-P energy: -97.244 tors. eta vs tors. theta energy: -191.653 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2307.110253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.110253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.406725 (E_RNA) where: Base-Base interactions energy: -1602.968 where: short stacking energy: -658.555 Base-Backbone interact. energy: -1.114 local terms energy: -717.323867 where: bonds (distance) C4'-P energy: -125.356 bonds (distance) P-C4' energy: -147.682 flat angles C4'-P-C4' energy: -155.786 flat angles P-C4'-P energy: -94.648 tors. eta vs tors. theta energy: -193.853 Dist. restrs. and SS energy: 14.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2185.891317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.891317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.282792 (E_RNA) where: Base-Base interactions energy: -1506.894 where: short stacking energy: -630.361 Base-Backbone interact. energy: -2.469 local terms energy: -683.919327 where: bonds (distance) C4'-P energy: -141.652 bonds (distance) P-C4' energy: -140.804 flat angles C4'-P-C4' energy: -138.797 flat angles P-C4'-P energy: -99.436 tors. eta vs tors. theta energy: -163.230 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2070.151346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.151346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.626344 (E_RNA) where: Base-Base interactions energy: -1405.563 where: short stacking energy: -584.655 Base-Backbone interact. energy: 1.220 local terms energy: -679.283728 where: bonds (distance) C4'-P energy: -138.766 bonds (distance) P-C4' energy: -144.261 flat angles C4'-P-C4' energy: -147.666 flat angles P-C4'-P energy: -92.048 tors. eta vs tors. theta energy: -156.544 Dist. restrs. and SS energy: 13.475 (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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1893.389526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.676300 (E_RNA) where: Base-Base interactions energy: -1298.412 where: short stacking energy: -519.914 Base-Backbone interact. energy: 3.460 local terms energy: -616.724683 where: bonds (distance) C4'-P energy: -124.569 bonds (distance) P-C4' energy: -142.805 flat angles C4'-P-C4' energy: -130.910 flat angles P-C4'-P energy: -83.256 tors. eta vs tors. theta energy: -135.185 Dist. restrs. and SS energy: 18.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2958.026427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.026427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.207486 (E_RNA) where: Base-Base interactions energy: -2048.259 where: short stacking energy: -880.519 Base-Backbone interact. energy: -3.077 local terms energy: -908.872201 where: bonds (distance) C4'-P energy: -171.704 bonds (distance) P-C4' energy: -165.096 flat angles C4'-P-C4' energy: -192.629 flat angles P-C4'-P energy: -129.837 tors. eta vs tors. theta energy: -249.607 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2802.557019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.557019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.326421 (E_RNA) where: Base-Base interactions energy: -1917.440 where: short stacking energy: -823.662 Base-Backbone interact. energy: -5.716 local terms energy: -883.169919 where: bonds (distance) C4'-P energy: -172.513 bonds (distance) P-C4' energy: -168.963 flat angles C4'-P-C4' energy: -190.121 flat angles P-C4'-P energy: -118.990 tors. eta vs tors. theta energy: -232.583 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2708.821383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.821383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.811424 (E_RNA) where: Base-Base interactions energy: -1871.235 where: short stacking energy: -834.482 Base-Backbone interact. energy: 1.077 local terms energy: -842.654091 where: bonds (distance) C4'-P energy: -141.252 bonds (distance) P-C4' energy: -176.999 flat angles C4'-P-C4' energy: -178.646 flat angles P-C4'-P energy: -111.610 tors. eta vs tors. theta energy: -234.147 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2593.166761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.166761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.515117 (E_RNA) where: Base-Base interactions energy: -1747.147 where: short stacking energy: -760.681 Base-Backbone interact. energy: -1.841 local terms energy: -846.526727 where: bonds (distance) C4'-P energy: -160.969 bonds (distance) P-C4' energy: -165.092 flat angles C4'-P-C4' energy: -191.485 flat angles P-C4'-P energy: -111.520 tors. eta vs tors. theta energy: -217.459 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2513.157688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.157688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.978756 (E_RNA) where: Base-Base interactions energy: -1699.785 where: short stacking energy: -732.198 Base-Backbone interact. energy: -0.810 local terms energy: -817.383098 where: bonds (distance) C4'-P energy: -140.358 bonds (distance) P-C4' energy: -159.913 flat angles C4'-P-C4' energy: -184.161 flat angles P-C4'-P energy: -114.508 tors. eta vs tors. theta energy: -218.443 Dist. restrs. and SS energy: 4.821 (S_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: 54 Temperature: 1.150000 Total energy: -2313.281497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.281497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.245539 (E_RNA) where: Base-Base interactions energy: -1567.720 where: short stacking energy: -655.222 Base-Backbone interact. energy: -2.301 local terms energy: -753.224232 where: bonds (distance) C4'-P energy: -146.763 bonds (distance) P-C4' energy: -149.632 flat angles C4'-P-C4' energy: -166.890 flat angles P-C4'-P energy: -117.613 tors. eta vs tors. theta energy: -172.327 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2286.846587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.846587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.806627 (E_RNA) where: Base-Base interactions energy: -1579.352 where: short stacking energy: -662.336 Base-Backbone interact. energy: 7.335 local terms energy: -731.789887 where: bonds (distance) C4'-P energy: -143.614 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -166.383 flat angles P-C4'-P energy: -107.867 tors. eta vs tors. theta energy: -177.423 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2245.005104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.005104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.525894 (E_RNA) where: Base-Base interactions energy: -1562.290 where: short stacking energy: -680.080 Base-Backbone interact. energy: -1.203 local terms energy: -689.033119 where: bonds (distance) C4'-P energy: -127.159 bonds (distance) P-C4' energy: -130.600 flat angles C4'-P-C4' energy: -137.953 flat angles P-C4'-P energy: -104.111 tors. eta vs tors. theta energy: -189.209 Dist. restrs. and SS energy: 7.521 (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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2082.929827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.929827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.461197 (E_RNA) where: Base-Base interactions energy: -1465.758 where: short stacking energy: -566.174 Base-Backbone interact. energy: -2.852 local terms energy: -621.850801 where: bonds (distance) C4'-P energy: -112.221 bonds (distance) P-C4' energy: -145.623 flat angles C4'-P-C4' energy: -132.533 flat angles P-C4'-P energy: -91.341 tors. eta vs tors. theta energy: -140.133 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1870.804791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.804791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.393218 (E_RNA) where: Base-Base interactions energy: -1280.596 where: short stacking energy: -524.217 Base-Backbone interact. energy: -1.640 local terms energy: -613.157475 where: bonds (distance) C4'-P energy: -121.907 bonds (distance) P-C4' energy: -123.228 flat angles C4'-P-C4' energy: -131.154 flat angles P-C4'-P energy: -89.493 tors. eta vs tors. theta energy: -147.376 Dist. restrs. and SS energy: 24.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2968.528885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.528885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.463822 (E_RNA) where: Base-Base interactions energy: -2056.293 where: short stacking energy: -884.164 Base-Backbone interact. energy: -3.689 local terms energy: -910.481977 where: bonds (distance) C4'-P energy: -158.587 bonds (distance) P-C4' energy: -171.708 flat angles C4'-P-C4' energy: -195.965 flat angles P-C4'-P energy: -122.023 tors. eta vs tors. theta energy: -262.199 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2802.009534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.009534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.674313 (E_RNA) where: Base-Base interactions energy: -1963.787 where: short stacking energy: -820.787 Base-Backbone interact. energy: -2.958 local terms energy: -838.929134 where: bonds (distance) C4'-P energy: -154.359 bonds (distance) P-C4' energy: -155.192 flat angles C4'-P-C4' energy: -178.143 flat angles P-C4'-P energy: -119.331 tors. eta vs tors. theta energy: -231.905 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2718.124748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.124748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.363184 (E_RNA) where: Base-Base interactions energy: -1852.242 where: short stacking energy: -811.239 Base-Backbone interact. energy: -3.111 local terms energy: -867.010088 where: bonds (distance) C4'-P energy: -160.397 bonds (distance) P-C4' energy: -169.201 flat angles C4'-P-C4' energy: -180.454 flat angles P-C4'-P energy: -126.326 tors. eta vs tors. theta energy: -230.632 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2590.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.650010 (E_RNA) where: Base-Base interactions energy: -1748.772 where: short stacking energy: -754.685 Base-Backbone interact. energy: 1.457 local terms energy: -845.334318 where: bonds (distance) C4'-P energy: -161.015 bonds (distance) P-C4' energy: -158.519 flat angles C4'-P-C4' energy: -185.071 flat angles P-C4'-P energy: -120.912 tors. eta vs tors. theta energy: -219.817 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2531.525166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.525166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.798497 (E_RNA) where: Base-Base interactions energy: -1719.956 where: short stacking energy: -732.561 Base-Backbone interact. energy: -2.764 local terms energy: -816.078448 where: bonds (distance) C4'-P energy: -142.214 bonds (distance) P-C4' energy: -163.400 flat angles C4'-P-C4' energy: -169.613 flat angles P-C4'-P energy: -120.756 tors. eta vs tors. theta energy: -220.095 Dist. restrs. and SS energy: 7.273 (S_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: 55 Temperature: 1.150000 Total energy: -2354.525796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.525796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.393081 (E_RNA) where: Base-Base interactions energy: -1596.420 where: short stacking energy: -666.361 Base-Backbone interact. energy: -2.250 local terms energy: -764.722402 where: bonds (distance) C4'-P energy: -145.669 bonds (distance) P-C4' energy: -148.295 flat angles C4'-P-C4' energy: -164.431 flat angles P-C4'-P energy: -127.565 tors. eta vs tors. theta energy: -178.762 Dist. restrs. and SS energy: 8.867 (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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2275.087523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.087523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.503882 (E_RNA) where: Base-Base interactions energy: -1565.885 where: short stacking energy: -657.160 Base-Backbone interact. energy: -0.893 local terms energy: -719.726641 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -144.490 flat angles C4'-P-C4' energy: -168.255 flat angles P-C4'-P energy: -114.276 tors. eta vs tors. theta energy: -169.618 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2165.714480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.473044 (E_RNA) where: Base-Base interactions energy: -1490.106 where: short stacking energy: -631.624 Base-Backbone interact. energy: -2.434 local terms energy: -678.932439 where: bonds (distance) C4'-P energy: -122.128 bonds (distance) P-C4' energy: -149.316 flat angles C4'-P-C4' energy: -156.750 flat angles P-C4'-P energy: -98.586 tors. eta vs tors. theta energy: -152.153 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2054.550028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.550028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.772789 (E_RNA) where: Base-Base interactions energy: -1420.068 where: short stacking energy: -601.299 Base-Backbone interact. energy: 0.161 local terms energy: -643.866265 where: bonds (distance) C4'-P energy: -129.141 bonds (distance) P-C4' energy: -115.085 flat angles C4'-P-C4' energy: -161.594 flat angles P-C4'-P energy: -82.735 tors. eta vs tors. theta energy: -155.312 Dist. restrs. and SS energy: 9.223 (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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1891.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.457265 (E_RNA) where: Base-Base interactions energy: -1278.807 where: short stacking energy: -504.805 Base-Backbone interact. energy: -1.364 local terms energy: -642.285961 where: bonds (distance) C4'-P energy: -133.901 bonds (distance) P-C4' energy: -137.136 flat angles C4'-P-C4' energy: -152.543 flat angles P-C4'-P energy: -92.565 tors. eta vs tors. theta energy: -126.141 Dist. restrs. and SS energy: 31.405 (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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2970.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.068649 (E_RNA) where: Base-Base interactions energy: -2042.550 where: short stacking energy: -882.255 Base-Backbone interact. energy: -3.448 local terms energy: -928.070927 where: bonds (distance) C4'-P energy: -167.465 bonds (distance) P-C4' energy: -171.405 flat angles C4'-P-C4' energy: -204.568 flat angles P-C4'-P energy: -135.983 tors. eta vs tors. theta energy: -248.651 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2832.917248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.917248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.204698 (E_RNA) where: Base-Base interactions energy: -1958.384 where: short stacking energy: -830.973 Base-Backbone interact. energy: -0.849 local terms energy: -877.971503 where: bonds (distance) C4'-P energy: -151.470 bonds (distance) P-C4' energy: -158.361 flat angles C4'-P-C4' energy: -199.787 flat angles P-C4'-P energy: -139.985 tors. eta vs tors. theta energy: -228.369 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2704.488358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.488358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.359677 (E_RNA) where: Base-Base interactions energy: -1859.842 where: short stacking energy: -819.046 Base-Backbone interact. energy: -1.100 local terms energy: -846.418142 where: bonds (distance) C4'-P energy: -139.612 bonds (distance) P-C4' energy: -167.055 flat angles C4'-P-C4' energy: -188.855 flat angles P-C4'-P energy: -116.044 tors. eta vs tors. theta energy: -234.851 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2597.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.541686 (E_RNA) where: Base-Base interactions energy: -1767.524 where: short stacking energy: -793.920 Base-Backbone interact. energy: -0.903 local terms energy: -831.114990 where: bonds (distance) C4'-P energy: -152.883 bonds (distance) P-C4' energy: -151.272 flat angles C4'-P-C4' energy: -189.878 flat angles P-C4'-P energy: -109.762 tors. eta vs tors. theta energy: -227.320 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2551.748636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.748636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.568583 (E_RNA) where: Base-Base interactions energy: -1736.020 where: short stacking energy: -753.143 Base-Backbone interact. energy: -1.652 local terms energy: -823.896149 where: bonds (distance) C4'-P energy: -161.933 bonds (distance) P-C4' energy: -148.838 flat angles C4'-P-C4' energy: -172.333 flat angles P-C4'-P energy: -116.809 tors. eta vs tors. theta energy: -223.983 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2311.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.636979 (E_RNA) where: Base-Base interactions energy: -1545.143 where: short stacking energy: -682.483 Base-Backbone interact. energy: 0.305 local terms energy: -781.799217 where: bonds (distance) C4'-P energy: -164.897 bonds (distance) P-C4' energy: -156.322 flat angles C4'-P-C4' energy: -160.622 flat angles P-C4'-P energy: -115.839 tors. eta vs tors. theta energy: -184.118 Dist. restrs. and SS energy: 15.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2335.158867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.158867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.089596 (E_RNA) where: Base-Base interactions energy: -1606.589 where: short stacking energy: -662.354 Base-Backbone interact. energy: -2.521 local terms energy: -733.979383 where: bonds (distance) C4'-P energy: -138.148 bonds (distance) P-C4' energy: -135.637 flat angles C4'-P-C4' energy: -168.067 flat angles P-C4'-P energy: -110.473 tors. eta vs tors. theta energy: -181.655 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2195.355327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.355327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.664156 (E_RNA) where: Base-Base interactions energy: -1510.345 where: short stacking energy: -615.590 Base-Backbone interact. energy: -1.670 local terms energy: -687.648695 where: bonds (distance) C4'-P energy: -135.565 bonds (distance) P-C4' energy: -144.082 flat angles C4'-P-C4' energy: -149.378 flat angles P-C4'-P energy: -108.394 tors. eta vs tors. theta energy: -150.230 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2055.926183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.926183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.636478 (E_RNA) where: Base-Base interactions energy: -1400.592 where: short stacking energy: -580.792 Base-Backbone interact. energy: -0.836 local terms energy: -662.208025 where: bonds (distance) C4'-P energy: -121.137 bonds (distance) P-C4' energy: -135.682 flat angles C4'-P-C4' energy: -150.949 flat angles P-C4'-P energy: -96.515 tors. eta vs tors. theta energy: -157.924 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1878.352673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.352673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.335463 (E_RNA) where: Base-Base interactions energy: -1291.043 where: short stacking energy: -507.451 Base-Backbone interact. energy: 0.232 local terms energy: -603.524424 where: bonds (distance) C4'-P energy: -130.757 bonds (distance) P-C4' energy: -123.855 flat angles C4'-P-C4' energy: -154.499 flat angles P-C4'-P energy: -74.675 tors. eta vs tors. theta energy: -119.738 Dist. restrs. and SS energy: 15.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2991.390738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.390738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.368457 (E_RNA) where: Base-Base interactions energy: -2059.757 where: short stacking energy: -877.675 Base-Backbone interact. energy: 2.682 local terms energy: -940.293257 where: bonds (distance) C4'-P energy: -174.159 bonds (distance) P-C4' energy: -183.858 flat angles C4'-P-C4' energy: -207.913 flat angles P-C4'-P energy: -123.931 tors. eta vs tors. theta energy: -250.433 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2817.236629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.236629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.879975 (E_RNA) where: Base-Base interactions energy: -1957.543 where: short stacking energy: -865.544 Base-Backbone interact. energy: 3.286 local terms energy: -869.623186 where: bonds (distance) C4'-P energy: -143.612 bonds (distance) P-C4' energy: -155.432 flat angles C4'-P-C4' energy: -180.236 flat angles P-C4'-P energy: -140.214 tors. eta vs tors. theta energy: -250.128 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2705.790687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.790687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.960596 (E_RNA) where: Base-Base interactions energy: -1850.600 where: short stacking energy: -829.098 Base-Backbone interact. energy: -1.732 local terms energy: -856.628614 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -168.640 flat angles C4'-P-C4' energy: -174.242 flat angles P-C4'-P energy: -127.621 tors. eta vs tors. theta energy: -247.769 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2646.382644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.382644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.964852 (E_RNA) where: Base-Base interactions energy: -1820.532 where: short stacking energy: -792.783 Base-Backbone interact. energy: -2.788 local terms energy: -829.644348 where: bonds (distance) C4'-P energy: -156.623 bonds (distance) P-C4' energy: -154.371 flat angles C4'-P-C4' energy: -172.699 flat angles P-C4'-P energy: -115.370 tors. eta vs tors. theta energy: -230.582 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2493.483876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.483876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.632782 (E_RNA) where: Base-Base interactions energy: -1681.928 where: short stacking energy: -737.695 Base-Backbone interact. energy: -0.860 local terms energy: -816.845177 where: bonds (distance) C4'-P energy: -141.360 bonds (distance) P-C4' energy: -168.813 flat angles C4'-P-C4' energy: -175.252 flat angles P-C4'-P energy: -117.863 tors. eta vs tors. theta energy: -213.557 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2345.720850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.720850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.154752 (E_RNA) where: Base-Base interactions energy: -1611.244 where: short stacking energy: -689.135 Base-Backbone interact. energy: 0.243 local terms energy: -745.153395 where: bonds (distance) C4'-P energy: -136.190 bonds (distance) P-C4' energy: -158.595 flat angles C4'-P-C4' energy: -171.105 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -202.019 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2228.019832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.572019 (E_RNA) where: Base-Base interactions energy: -1519.484 where: short stacking energy: -643.089 Base-Backbone interact. energy: -2.645 local terms energy: -712.442839 where: bonds (distance) C4'-P energy: -129.800 bonds (distance) P-C4' energy: -147.140 flat angles C4'-P-C4' energy: -177.536 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2245.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.311544 (E_RNA) where: Base-Base interactions energy: -1546.281 where: short stacking energy: -641.019 Base-Backbone interact. energy: -3.624 local terms energy: -707.406784 where: bonds (distance) C4'-P energy: -144.765 bonds (distance) P-C4' energy: -132.439 flat angles C4'-P-C4' energy: -157.456 flat angles P-C4'-P energy: -100.893 tors. eta vs tors. theta energy: -171.854 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2124.268746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.268746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.777529 (E_RNA) where: Base-Base interactions energy: -1495.429 where: short stacking energy: -610.105 Base-Backbone interact. energy: -3.176 local terms energy: -637.172253 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -124.593 flat angles C4'-P-C4' energy: -144.480 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -150.058 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1899.335900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.335900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.600645 (E_RNA) where: Base-Base interactions energy: -1305.965 where: short stacking energy: -544.665 Base-Backbone interact. energy: -2.886 local terms energy: -623.749144 where: bonds (distance) C4'-P energy: -129.225 bonds (distance) P-C4' energy: -149.053 flat angles C4'-P-C4' energy: -143.019 flat angles P-C4'-P energy: -81.034 tors. eta vs tors. theta energy: -121.418 Dist. restrs. and SS energy: 33.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -3011.863047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.863047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.999565 (E_RNA) where: Base-Base interactions energy: -2091.562 where: short stacking energy: -861.925 Base-Backbone interact. energy: -1.703 local terms energy: -922.735203 where: bonds (distance) C4'-P energy: -167.690 bonds (distance) P-C4' energy: -174.392 flat angles C4'-P-C4' energy: -200.758 flat angles P-C4'-P energy: -126.987 tors. eta vs tors. theta energy: -252.908 Dist. restrs. and SS energy: 4.137 (S_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: 58 Temperature: 0.950000 Total energy: -2825.303361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.303361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.361609 (E_RNA) where: Base-Base interactions energy: -1947.142 where: short stacking energy: -849.886 Base-Backbone interact. energy: -2.376 local terms energy: -878.843311 where: bonds (distance) C4'-P energy: -152.760 bonds (distance) P-C4' energy: -171.248 flat angles C4'-P-C4' energy: -191.372 flat angles P-C4'-P energy: -115.969 tors. eta vs tors. theta energy: -247.494 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2697.365591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.365591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.301906 (E_RNA) where: Base-Base interactions energy: -1813.409 where: short stacking energy: -787.635 Base-Backbone interact. energy: -0.555 local terms energy: -886.338090 where: bonds (distance) C4'-P energy: -170.618 bonds (distance) P-C4' energy: -153.095 flat angles C4'-P-C4' energy: -194.594 flat angles P-C4'-P energy: -131.780 tors. eta vs tors. theta energy: -236.250 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2593.654122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.654122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.498497 (E_RNA) where: Base-Base interactions energy: -1796.541 where: short stacking energy: -777.648 Base-Backbone interact. energy: 1.713 local terms energy: -804.670600 where: bonds (distance) C4'-P energy: -150.940 bonds (distance) P-C4' energy: -151.817 flat angles C4'-P-C4' energy: -167.674 flat angles P-C4'-P energy: -112.241 tors. eta vs tors. theta energy: -221.999 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2507.094828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.094828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.554868 (E_RNA) where: Base-Base interactions energy: -1710.797 where: short stacking energy: -748.399 Base-Backbone interact. energy: -0.717 local terms energy: -799.041470 where: bonds (distance) C4'-P energy: -150.286 bonds (distance) P-C4' energy: -142.916 flat angles C4'-P-C4' energy: -193.990 flat angles P-C4'-P energy: -115.586 tors. eta vs tors. theta energy: -196.263 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2423.762100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.762100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.144298 (E_RNA) where: Base-Base interactions energy: -1686.204 where: short stacking energy: -686.368 Base-Backbone interact. energy: -1.039 local terms energy: -748.901654 where: bonds (distance) C4'-P energy: -129.083 bonds (distance) P-C4' energy: -146.231 flat angles C4'-P-C4' energy: -181.288 flat angles P-C4'-P energy: -94.800 tors. eta vs tors. theta energy: -197.499 Dist. restrs. and SS energy: 12.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2293.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.535346 (E_RNA) where: Base-Base interactions energy: -1569.390 where: short stacking energy: -663.092 Base-Backbone interact. energy: -2.585 local terms energy: -726.561007 where: bonds (distance) C4'-P energy: -148.276 bonds (distance) P-C4' energy: -141.054 flat angles C4'-P-C4' energy: -142.244 flat angles P-C4'-P energy: -112.676 tors. eta vs tors. theta energy: -182.311 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2167.571671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.571671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.913858 (E_RNA) where: Base-Base interactions energy: -1499.325 where: short stacking energy: -608.557 Base-Backbone interact. energy: 5.906 local terms energy: -682.494183 where: bonds (distance) C4'-P energy: -124.545 bonds (distance) P-C4' energy: -132.690 flat angles C4'-P-C4' energy: -166.951 flat angles P-C4'-P energy: -94.258 tors. eta vs tors. theta energy: -164.050 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2086.816126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.361243 (E_RNA) where: Base-Base interactions energy: -1408.041 where: short stacking energy: -553.416 Base-Backbone interact. energy: -2.967 local terms energy: -682.352458 where: bonds (distance) C4'-P energy: -148.368 bonds (distance) P-C4' energy: -141.169 flat angles C4'-P-C4' energy: -143.111 flat angles P-C4'-P energy: -82.850 tors. eta vs tors. theta energy: -166.854 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1843.481112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.481112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.689458 (E_RNA) where: Base-Base interactions energy: -1265.933 where: short stacking energy: -506.480 Base-Backbone interact. energy: 3.272 local terms energy: -613.028878 where: bonds (distance) C4'-P energy: -130.936 bonds (distance) P-C4' energy: -136.421 flat angles C4'-P-C4' energy: -131.357 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 32.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2974.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.357152 (E_RNA) where: Base-Base interactions energy: -2082.142 where: short stacking energy: -872.272 Base-Backbone interact. energy: -0.369 local terms energy: -896.845820 where: bonds (distance) C4'-P energy: -164.397 bonds (distance) P-C4' energy: -150.642 flat angles C4'-P-C4' energy: -193.539 flat angles P-C4'-P energy: -131.680 tors. eta vs tors. theta energy: -256.589 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2876.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.334422 (E_RNA) where: Base-Base interactions energy: -1972.024 where: short stacking energy: -847.429 Base-Backbone interact. energy: -3.291 local terms energy: -905.019730 where: bonds (distance) C4'-P energy: -155.666 bonds (distance) P-C4' energy: -172.292 flat angles C4'-P-C4' energy: -204.703 flat angles P-C4'-P energy: -126.807 tors. eta vs tors. theta energy: -245.552 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2724.149015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.149015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.549947 (E_RNA) where: Base-Base interactions energy: -1852.604 where: short stacking energy: -796.584 Base-Backbone interact. energy: -2.106 local terms energy: -872.839131 where: bonds (distance) C4'-P energy: -175.261 bonds (distance) P-C4' energy: -165.818 flat angles C4'-P-C4' energy: -180.853 flat angles P-C4'-P energy: -124.096 tors. eta vs tors. theta energy: -226.810 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2595.664500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.664500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.674457 (E_RNA) where: Base-Base interactions energy: -1758.275 where: short stacking energy: -740.883 Base-Backbone interact. energy: -0.002 local terms energy: -846.396947 where: bonds (distance) C4'-P energy: -159.622 bonds (distance) P-C4' energy: -159.705 flat angles C4'-P-C4' energy: -183.594 flat angles P-C4'-P energy: -117.268 tors. eta vs tors. theta energy: -226.208 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2502.643559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.643559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.028861 (E_RNA) where: Base-Base interactions energy: -1676.879 where: short stacking energy: -703.491 Base-Backbone interact. energy: 0.885 local terms energy: -830.034357 where: bonds (distance) C4'-P energy: -161.800 bonds (distance) P-C4' energy: -168.809 flat angles C4'-P-C4' energy: -181.287 flat angles P-C4'-P energy: -128.515 tors. eta vs tors. theta energy: -189.623 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2326.862773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.862773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.184866 (E_RNA) where: Base-Base interactions energy: -1587.771 where: short stacking energy: -683.587 Base-Backbone interact. energy: -0.169 local terms energy: -748.244567 where: bonds (distance) C4'-P energy: -149.487 bonds (distance) P-C4' energy: -141.709 flat angles C4'-P-C4' energy: -181.646 flat angles P-C4'-P energy: -86.733 tors. eta vs tors. theta energy: -188.670 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2302.531915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.531915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.987622 (E_RNA) where: Base-Base interactions energy: -1575.135 where: short stacking energy: -678.889 Base-Backbone interact. energy: -3.146 local terms energy: -726.706365 where: bonds (distance) C4'-P energy: -154.584 bonds (distance) P-C4' energy: -143.511 flat angles C4'-P-C4' energy: -168.462 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -189.839 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2184.496980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.496980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.995220 (E_RNA) where: Base-Base interactions energy: -1508.433 where: short stacking energy: -629.054 Base-Backbone interact. energy: -1.552 local terms energy: -686.009588 where: bonds (distance) C4'-P energy: -126.648 bonds (distance) P-C4' energy: -155.229 flat angles C4'-P-C4' energy: -148.681 flat angles P-C4'-P energy: -90.093 tors. eta vs tors. theta energy: -165.359 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -2030.611696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.611696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.746337 (E_RNA) where: Base-Base interactions energy: -1409.462 where: short stacking energy: -583.076 Base-Backbone interact. energy: 8.271 local terms energy: -633.555629 where: bonds (distance) C4'-P energy: -118.203 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -131.209 flat angles P-C4'-P energy: -106.487 tors. eta vs tors. theta energy: -149.423 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1885.775182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.775182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.199411 (E_RNA) where: Base-Base interactions energy: -1332.448 where: short stacking energy: -568.394 Base-Backbone interact. energy: 0.719 local terms energy: -579.470590 where: bonds (distance) C4'-P energy: -136.101 bonds (distance) P-C4' energy: -102.627 flat angles C4'-P-C4' energy: -133.969 flat angles P-C4'-P energy: -77.896 tors. eta vs tors. theta energy: -128.879 Dist. restrs. and SS energy: 25.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2977.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.963949 (E_RNA) where: Base-Base interactions energy: -2060.209 where: short stacking energy: -848.514 Base-Backbone interact. energy: -3.678 local terms energy: -916.076742 where: bonds (distance) C4'-P energy: -168.952 bonds (distance) P-C4' energy: -193.058 flat angles C4'-P-C4' energy: -185.887 flat angles P-C4'-P energy: -120.173 tors. eta vs tors. theta energy: -248.007 Dist. restrs. and SS energy: 2.293 (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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2812.553110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.553110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.935406 (E_RNA) where: Base-Base interactions energy: -1933.845 where: short stacking energy: -829.589 Base-Backbone interact. energy: -2.556 local terms energy: -880.534301 where: bonds (distance) C4'-P energy: -165.952 bonds (distance) P-C4' energy: -169.447 flat angles C4'-P-C4' energy: -181.446 flat angles P-C4'-P energy: -126.631 tors. eta vs tors. theta energy: -237.058 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2747.216969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.216969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.318978 (E_RNA) where: Base-Base interactions energy: -1854.264 where: short stacking energy: -791.002 Base-Backbone interact. energy: -1.028 local terms energy: -895.027437 where: bonds (distance) C4'-P energy: -159.736 bonds (distance) P-C4' energy: -167.807 flat angles C4'-P-C4' energy: -189.168 flat angles P-C4'-P energy: -131.344 tors. eta vs tors. theta energy: -246.973 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2629.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.674334 (E_RNA) where: Base-Base interactions energy: -1840.905 where: short stacking energy: -777.099 Base-Backbone interact. energy: -5.080 local terms energy: -789.689318 where: bonds (distance) C4'-P energy: -147.028 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -158.402 flat angles P-C4'-P energy: -122.212 tors. eta vs tors. theta energy: -225.174 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2496.889012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.889012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.394419 (E_RNA) where: Base-Base interactions energy: -1723.882 where: short stacking energy: -708.548 Base-Backbone interact. energy: 2.097 local terms energy: -777.609597 where: bonds (distance) C4'-P energy: -155.656 bonds (distance) P-C4' energy: -159.432 flat angles C4'-P-C4' energy: -166.599 flat angles P-C4'-P energy: -95.263 tors. eta vs tors. theta energy: -200.659 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2382.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.359241 (E_RNA) where: Base-Base interactions energy: -1647.131 where: short stacking energy: -689.203 Base-Backbone interact. energy: -5.497 local terms energy: -743.731649 where: bonds (distance) C4'-P energy: -135.691 bonds (distance) P-C4' energy: -148.952 flat angles C4'-P-C4' energy: -173.009 flat angles P-C4'-P energy: -105.141 tors. eta vs tors. theta energy: -180.938 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2295.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.389591 (E_RNA) where: Base-Base interactions energy: -1571.657 where: short stacking energy: -644.383 Base-Backbone interact. energy: -2.529 local terms energy: -725.203274 where: bonds (distance) C4'-P energy: -134.766 bonds (distance) P-C4' energy: -154.585 flat angles C4'-P-C4' energy: -148.638 flat angles P-C4'-P energy: -108.140 tors. eta vs tors. theta energy: -179.074 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2143.900882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.900882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.271259 (E_RNA) where: Base-Base interactions energy: -1459.362 where: short stacking energy: -597.306 Base-Backbone interact. energy: -1.612 local terms energy: -689.296608 where: bonds (distance) C4'-P energy: -137.664 bonds (distance) P-C4' energy: -145.994 flat angles C4'-P-C4' energy: -158.429 flat angles P-C4'-P energy: -97.464 tors. eta vs tors. theta energy: -149.745 Dist. restrs. and SS energy: 6.370 (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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2033.771925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.771925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.971261 (E_RNA) where: Base-Base interactions energy: -1364.389 where: short stacking energy: -562.243 Base-Backbone interact. energy: -2.886 local terms energy: -672.696284 where: bonds (distance) C4'-P energy: -148.120 bonds (distance) P-C4' energy: -151.336 flat angles C4'-P-C4' energy: -127.049 flat angles P-C4'-P energy: -96.417 tors. eta vs tors. theta energy: -149.774 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1912.302846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.302846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.834230 (E_RNA) where: Base-Base interactions energy: -1321.170 where: short stacking energy: -531.466 Base-Backbone interact. energy: 2.181 local terms energy: -610.844953 where: bonds (distance) C4'-P energy: -117.403 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -138.071 flat angles P-C4'-P energy: -89.610 tors. eta vs tors. theta energy: -138.570 Dist. restrs. and SS energy: 17.531 (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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2996.849219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.849219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.401693 (E_RNA) where: Base-Base interactions energy: -2056.456 where: short stacking energy: -867.546 Base-Backbone interact. energy: -3.003 local terms energy: -939.942773 where: bonds (distance) C4'-P energy: -176.437 bonds (distance) P-C4' energy: -175.728 flat angles C4'-P-C4' energy: -199.462 flat angles P-C4'-P energy: -139.036 tors. eta vs tors. theta energy: -249.279 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2818.394195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.394195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.514023 (E_RNA) where: Base-Base interactions energy: -1927.002 where: short stacking energy: -872.103 Base-Backbone interact. energy: 0.072 local terms energy: -896.583676 where: bonds (distance) C4'-P energy: -161.004 bonds (distance) P-C4' energy: -155.738 flat angles C4'-P-C4' energy: -194.398 flat angles P-C4'-P energy: -127.361 tors. eta vs tors. theta energy: -258.082 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2738.379322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.379322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.543923 (E_RNA) where: Base-Base interactions energy: -1862.781 where: short stacking energy: -841.855 Base-Backbone interact. energy: -3.011 local terms energy: -875.751695 where: bonds (distance) C4'-P energy: -147.183 bonds (distance) P-C4' energy: -174.587 flat angles C4'-P-C4' energy: -188.798 flat angles P-C4'-P energy: -118.631 tors. eta vs tors. theta energy: -246.552 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2608.030585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.030585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.749897 (E_RNA) where: Base-Base interactions energy: -1829.548 where: short stacking energy: -761.160 Base-Backbone interact. energy: 1.729 local terms energy: -788.930695 where: bonds (distance) C4'-P energy: -135.150 bonds (distance) P-C4' energy: -158.649 flat angles C4'-P-C4' energy: -176.898 flat angles P-C4'-P energy: -110.122 tors. eta vs tors. theta energy: -208.112 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2487.828993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.828993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.473201 (E_RNA) where: Base-Base interactions energy: -1711.289 where: short stacking energy: -725.193 Base-Backbone interact. energy: -3.766 local terms energy: -776.418318 where: bonds (distance) C4'-P energy: -133.514 bonds (distance) P-C4' energy: -153.410 flat angles C4'-P-C4' energy: -170.922 flat angles P-C4'-P energy: -111.249 tors. eta vs tors. theta energy: -207.324 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2369.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.599633 (E_RNA) where: Base-Base interactions energy: -1650.193 where: short stacking energy: -685.677 Base-Backbone interact. energy: 2.882 local terms energy: -734.288163 where: bonds (distance) C4'-P energy: -125.156 bonds (distance) P-C4' energy: -147.601 flat angles C4'-P-C4' energy: -165.848 flat angles P-C4'-P energy: -100.465 tors. eta vs tors. theta energy: -195.217 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2303.090898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.090898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.468076 (E_RNA) where: Base-Base interactions energy: -1534.069 where: short stacking energy: -654.760 Base-Backbone interact. energy: 4.162 local terms energy: -778.561348 where: bonds (distance) C4'-P energy: -152.003 bonds (distance) P-C4' energy: -145.216 flat angles C4'-P-C4' energy: -180.879 flat angles P-C4'-P energy: -108.078 tors. eta vs tors. theta energy: -192.385 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2227.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.706980 (E_RNA) where: Base-Base interactions energy: -1524.961 where: short stacking energy: -625.740 Base-Backbone interact. energy: 10.334 local terms energy: -718.080071 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -166.695 flat angles P-C4'-P energy: -126.058 tors. eta vs tors. theta energy: -181.410 Dist. restrs. and SS energy: 5.116 (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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2076.720447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.720447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.928209 (E_RNA) where: Base-Base interactions energy: -1449.050 where: short stacking energy: -586.264 Base-Backbone interact. energy: -3.250 local terms energy: -630.628302 where: bonds (distance) C4'-P energy: -134.019 bonds (distance) P-C4' energy: -128.002 flat angles C4'-P-C4' energy: -149.219 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -145.905 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1802.343116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.343116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.840371 (E_RNA) where: Base-Base interactions energy: -1251.225 where: short stacking energy: -475.005 Base-Backbone interact. energy: 1.115 local terms energy: -578.729774 where: bonds (distance) C4'-P energy: -116.354 bonds (distance) P-C4' energy: -137.605 flat angles C4'-P-C4' energy: -125.911 flat angles P-C4'-P energy: -76.141 tors. eta vs tors. theta energy: -122.718 Dist. restrs. and SS energy: 26.497 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2989.627953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.627953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.185952 (E_RNA) where: Base-Base interactions energy: -2058.836 where: short stacking energy: -863.921 Base-Backbone interact. energy: 0.377 local terms energy: -933.726861 where: bonds (distance) C4'-P energy: -160.776 bonds (distance) P-C4' energy: -183.325 flat angles C4'-P-C4' energy: -198.138 flat angles P-C4'-P energy: -126.474 tors. eta vs tors. theta energy: -265.015 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2830.308948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.308948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.141025 (E_RNA) where: Base-Base interactions energy: -1936.562 where: short stacking energy: -846.469 Base-Backbone interact. energy: -6.024 local terms energy: -892.554535 where: bonds (distance) C4'-P energy: -149.987 bonds (distance) P-C4' energy: -172.550 flat angles C4'-P-C4' energy: -189.388 flat angles P-C4'-P energy: -128.216 tors. eta vs tors. theta energy: -252.413 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2700.907933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.907933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.176947 (E_RNA) where: Base-Base interactions energy: -1884.486 where: short stacking energy: -795.671 Base-Backbone interact. energy: -3.666 local terms energy: -817.025554 where: bonds (distance) C4'-P energy: -161.935 bonds (distance) P-C4' energy: -164.675 flat angles C4'-P-C4' energy: -167.466 flat angles P-C4'-P energy: -98.914 tors. eta vs tors. theta energy: -224.036 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2609.316888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.316888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.975435 (E_RNA) where: Base-Base interactions energy: -1767.840 where: short stacking energy: -771.529 Base-Backbone interact. energy: 2.413 local terms energy: -846.547977 where: bonds (distance) C4'-P energy: -158.136 bonds (distance) P-C4' energy: -159.968 flat angles C4'-P-C4' energy: -183.239 flat angles P-C4'-P energy: -111.056 tors. eta vs tors. theta energy: -234.149 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2500.087021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.087021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.590264 (E_RNA) where: Base-Base interactions energy: -1714.647 where: short stacking energy: -731.314 Base-Backbone interact. energy: -1.570 local terms energy: -786.372910 where: bonds (distance) C4'-P energy: -165.683 bonds (distance) P-C4' energy: -156.082 flat angles C4'-P-C4' energy: -164.595 flat angles P-C4'-P energy: -86.582 tors. eta vs tors. theta energy: -213.431 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2335.642169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.642169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.563170 (E_RNA) where: Base-Base interactions energy: -1585.495 where: short stacking energy: -658.439 Base-Backbone interact. energy: 0.455 local terms energy: -768.522830 where: bonds (distance) C4'-P energy: -158.563 bonds (distance) P-C4' energy: -133.894 flat angles C4'-P-C4' energy: -173.025 flat angles P-C4'-P energy: -118.217 tors. eta vs tors. theta energy: -184.824 Dist. restrs. and SS energy: 17.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2282.551446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.551446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.247815 (E_RNA) where: Base-Base interactions energy: -1555.364 where: short stacking energy: -653.017 Base-Backbone interact. energy: 2.392 local terms energy: -732.275395 where: bonds (distance) C4'-P energy: -164.256 bonds (distance) P-C4' energy: -136.362 flat angles C4'-P-C4' energy: -169.871 flat angles P-C4'-P energy: -81.590 tors. eta vs tors. theta energy: -180.197 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2226.479518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.479518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.804628 (E_RNA) where: Base-Base interactions energy: -1550.013 where: short stacking energy: -638.997 Base-Backbone interact. energy: 1.213 local terms energy: -684.005032 where: bonds (distance) C4'-P energy: -122.172 bonds (distance) P-C4' energy: -149.760 flat angles C4'-P-C4' energy: -151.905 flat angles P-C4'-P energy: -89.926 tors. eta vs tors. theta energy: -170.242 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2110.457473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.457473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.867273 (E_RNA) where: Base-Base interactions energy: -1429.617 where: short stacking energy: -592.085 Base-Backbone interact. energy: 0.069 local terms energy: -690.319772 where: bonds (distance) C4'-P energy: -138.154 bonds (distance) P-C4' energy: -158.618 flat angles C4'-P-C4' energy: -153.319 flat angles P-C4'-P energy: -95.756 tors. eta vs tors. theta energy: -144.473 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1875.365475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.616185 (E_RNA) where: Base-Base interactions energy: -1256.373 where: short stacking energy: -501.273 Base-Backbone interact. energy: -1.624 local terms energy: -642.618714 where: bonds (distance) C4'-P energy: -140.675 bonds (distance) P-C4' energy: -141.865 flat angles C4'-P-C4' energy: -142.683 flat angles P-C4'-P energy: -96.906 tors. eta vs tors. theta energy: -120.490 Dist. restrs. and SS energy: 25.251 (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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2977.134853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.134853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.723028 (E_RNA) where: Base-Base interactions energy: -2029.701 where: short stacking energy: -867.307 Base-Backbone interact. energy: -4.336 local terms energy: -945.685449 where: bonds (distance) C4'-P energy: -162.466 bonds (distance) P-C4' energy: -174.593 flat angles C4'-P-C4' energy: -204.858 flat angles P-C4'-P energy: -140.176 tors. eta vs tors. theta energy: -263.592 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2824.999604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.999604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.204279 (E_RNA) where: Base-Base interactions energy: -1952.068 where: short stacking energy: -835.724 Base-Backbone interact. energy: -0.971 local terms energy: -878.164773 where: bonds (distance) C4'-P energy: -151.221 bonds (distance) P-C4' energy: -171.464 flat angles C4'-P-C4' energy: -193.726 flat angles P-C4'-P energy: -120.706 tors. eta vs tors. theta energy: -241.048 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2689.371276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.601602 (E_RNA) where: Base-Base interactions energy: -1847.581 where: short stacking energy: -791.306 Base-Backbone interact. energy: -4.051 local terms energy: -843.970253 where: bonds (distance) C4'-P energy: -137.721 bonds (distance) P-C4' energy: -172.499 flat angles C4'-P-C4' energy: -187.460 flat angles P-C4'-P energy: -121.829 tors. eta vs tors. theta energy: -224.461 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2586.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.774890 (E_RNA) where: Base-Base interactions energy: -1772.428 where: short stacking energy: -737.580 Base-Backbone interact. energy: -3.567 local terms energy: -812.779918 where: bonds (distance) C4'-P energy: -155.554 bonds (distance) P-C4' energy: -150.130 flat angles C4'-P-C4' energy: -183.104 flat angles P-C4'-P energy: -131.765 tors. eta vs tors. theta energy: -192.227 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2501.939981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.939981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.781537 (E_RNA) where: Base-Base interactions energy: -1705.671 where: short stacking energy: -725.760 Base-Backbone interact. energy: 0.310 local terms energy: -802.420713 where: bonds (distance) C4'-P energy: -162.176 bonds (distance) P-C4' energy: -158.890 flat angles C4'-P-C4' energy: -183.242 flat angles P-C4'-P energy: -108.374 tors. eta vs tors. theta energy: -189.739 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2313.245509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.245509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.536426 (E_RNA) where: Base-Base interactions energy: -1572.559 where: short stacking energy: -670.419 Base-Backbone interact. energy: -1.128 local terms energy: -752.849983 where: bonds (distance) C4'-P energy: -151.247 bonds (distance) P-C4' energy: -135.343 flat angles C4'-P-C4' energy: -161.076 flat angles P-C4'-P energy: -118.822 tors. eta vs tors. theta energy: -186.362 Dist. restrs. and SS energy: 13.291 (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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2330.891608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.891608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.423851 (E_RNA) where: Base-Base interactions energy: -1608.114 where: short stacking energy: -678.686 Base-Backbone interact. energy: 6.431 local terms energy: -732.740552 where: bonds (distance) C4'-P energy: -142.203 bonds (distance) P-C4' energy: -140.680 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -101.305 tors. eta vs tors. theta energy: -187.194 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2166.288973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.288973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.681219 (E_RNA) where: Base-Base interactions energy: -1488.376 where: short stacking energy: -604.982 Base-Backbone interact. energy: 4.009 local terms energy: -688.314533 where: bonds (distance) C4'-P energy: -124.540 bonds (distance) P-C4' energy: -153.919 flat angles C4'-P-C4' energy: -159.058 flat angles P-C4'-P energy: -103.708 tors. eta vs tors. theta energy: -147.090 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2038.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.956265 (E_RNA) where: Base-Base interactions energy: -1399.494 where: short stacking energy: -560.993 Base-Backbone interact. energy: -0.677 local terms energy: -643.784894 where: bonds (distance) C4'-P energy: -133.578 bonds (distance) P-C4' energy: -122.891 flat angles C4'-P-C4' energy: -160.378 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -143.773 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1857.077678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.077678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.819375 (E_RNA) where: Base-Base interactions energy: -1324.968 where: short stacking energy: -553.213 Base-Backbone interact. energy: 6.217 local terms energy: -561.068636 where: bonds (distance) C4'-P energy: -101.094 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -131.723 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -127.675 Dist. restrs. and SS energy: 22.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -3014.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.042828 (E_RNA) where: Base-Base interactions energy: -2046.622 where: short stacking energy: -876.738 Base-Backbone interact. energy: -4.951 local terms energy: -965.470170 where: bonds (distance) C4'-P energy: -172.171 bonds (distance) P-C4' energy: -186.892 flat angles C4'-P-C4' energy: -203.901 flat angles P-C4'-P energy: -142.123 tors. eta vs tors. theta energy: -260.383 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2807.748271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.748271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.051070 (E_RNA) where: Base-Base interactions energy: -1930.823 where: short stacking energy: -836.073 Base-Backbone interact. energy: -1.766 local terms energy: -881.462359 where: bonds (distance) C4'-P energy: -157.023 bonds (distance) P-C4' energy: -164.606 flat angles C4'-P-C4' energy: -197.427 flat angles P-C4'-P energy: -122.790 tors. eta vs tors. theta energy: -239.616 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2699.768822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.768822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.024529 (E_RNA) where: Base-Base interactions energy: -1873.747 where: short stacking energy: -776.628 Base-Backbone interact. energy: -1.706 local terms energy: -829.571934 where: bonds (distance) C4'-P energy: -144.256 bonds (distance) P-C4' energy: -161.070 flat angles C4'-P-C4' energy: -169.008 flat angles P-C4'-P energy: -118.235 tors. eta vs tors. theta energy: -237.003 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2616.293398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.293398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.608137 (E_RNA) where: Base-Base interactions energy: -1789.218 where: short stacking energy: -789.864 Base-Backbone interact. energy: 0.783 local terms energy: -834.173636 where: bonds (distance) C4'-P energy: -142.697 bonds (distance) P-C4' energy: -169.799 flat angles C4'-P-C4' energy: -169.440 flat angles P-C4'-P energy: -121.578 tors. eta vs tors. theta energy: -230.659 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2504.091299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.091299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.795613 (E_RNA) where: Base-Base interactions energy: -1727.723 where: short stacking energy: -736.111 Base-Backbone interact. energy: -1.951 local terms energy: -781.121399 where: bonds (distance) C4'-P energy: -137.578 bonds (distance) P-C4' energy: -156.605 flat angles C4'-P-C4' energy: -167.673 flat angles P-C4'-P energy: -113.789 tors. eta vs tors. theta energy: -205.478 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2312.772778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.772778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.520234 (E_RNA) where: Base-Base interactions energy: -1585.627 where: short stacking energy: -663.150 Base-Backbone interact. energy: -1.471 local terms energy: -736.423053 where: bonds (distance) C4'-P energy: -139.902 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -176.878 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -170.048 Dist. restrs. and SS energy: 10.747 (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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2308.386582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.386582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.632234 (E_RNA) where: Base-Base interactions energy: -1586.450 where: short stacking energy: -664.352 Base-Backbone interact. energy: -3.876 local terms energy: -720.306536 where: bonds (distance) C4'-P energy: -134.306 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -165.306 flat angles P-C4'-P energy: -99.022 tors. eta vs tors. theta energy: -177.601 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2238.627863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.627863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.416986 (E_RNA) where: Base-Base interactions energy: -1532.203 where: short stacking energy: -655.920 Base-Backbone interact. energy: 0.477 local terms energy: -710.690434 where: bonds (distance) C4'-P energy: -126.343 bonds (distance) P-C4' energy: -158.291 flat angles C4'-P-C4' energy: -157.425 flat angles P-C4'-P energy: -89.253 tors. eta vs tors. theta energy: -179.377 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2052.081156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.081156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.304241 (E_RNA) where: Base-Base interactions energy: -1414.088 where: short stacking energy: -557.921 Base-Backbone interact. energy: -1.871 local terms energy: -643.345261 where: bonds (distance) C4'-P energy: -154.404 bonds (distance) P-C4' energy: -118.801 flat angles C4'-P-C4' energy: -151.249 flat angles P-C4'-P energy: -93.783 tors. eta vs tors. theta energy: -125.108 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1830.373816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.373816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.636331 (E_RNA) where: Base-Base interactions energy: -1300.344 where: short stacking energy: -539.929 Base-Backbone interact. energy: 0.491 local terms energy: -551.783536 where: bonds (distance) C4'-P energy: -111.159 bonds (distance) P-C4' energy: -100.632 flat angles C4'-P-C4' energy: -130.973 flat angles P-C4'-P energy: -79.148 tors. eta vs tors. theta energy: -129.872 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -3014.519209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.519209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.397541 (E_RNA) where: Base-Base interactions energy: -2093.281 where: short stacking energy: -879.449 Base-Backbone interact. energy: -2.496 local terms energy: -920.620671 where: bonds (distance) C4'-P energy: -162.555 bonds (distance) P-C4' energy: -174.874 flat angles C4'-P-C4' energy: -198.049 flat angles P-C4'-P energy: -129.184 tors. eta vs tors. theta energy: -255.958 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2775.608401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.608401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.174394 (E_RNA) where: Base-Base interactions energy: -1879.396 where: short stacking energy: -803.101 Base-Backbone interact. energy: -5.171 local terms energy: -895.607657 where: bonds (distance) C4'-P energy: -176.171 bonds (distance) P-C4' energy: -169.431 flat angles C4'-P-C4' energy: -189.809 flat angles P-C4'-P energy: -126.693 tors. eta vs tors. theta energy: -233.504 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2714.722730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.722730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.173416 (E_RNA) where: Base-Base interactions energy: -1865.903 where: short stacking energy: -801.323 Base-Backbone interact. energy: -0.966 local terms energy: -855.304415 where: bonds (distance) C4'-P energy: -157.128 bonds (distance) P-C4' energy: -150.757 flat angles C4'-P-C4' energy: -176.550 flat angles P-C4'-P energy: -133.156 tors. eta vs tors. theta energy: -237.714 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2676.714512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.714512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.251178 (E_RNA) where: Base-Base interactions energy: -1822.214 where: short stacking energy: -795.646 Base-Backbone interact. energy: 5.322 local terms energy: -863.359836 where: bonds (distance) C4'-P energy: -144.704 bonds (distance) P-C4' energy: -171.199 flat angles C4'-P-C4' energy: -184.153 flat angles P-C4'-P energy: -135.266 tors. eta vs tors. theta energy: -228.038 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2531.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.537618 (E_RNA) where: Base-Base interactions energy: -1744.312 where: short stacking energy: -756.068 Base-Backbone interact. energy: -1.373 local terms energy: -788.852858 where: bonds (distance) C4'-P energy: -126.808 bonds (distance) P-C4' energy: -150.088 flat angles C4'-P-C4' energy: -178.522 flat angles P-C4'-P energy: -128.590 tors. eta vs tors. theta energy: -204.844 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2412.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.102540 (E_RNA) where: Base-Base interactions energy: -1655.737 where: short stacking energy: -724.756 Base-Backbone interact. energy: -2.265 local terms energy: -760.100631 where: bonds (distance) C4'-P energy: -145.018 bonds (distance) P-C4' energy: -140.892 flat angles C4'-P-C4' energy: -168.206 flat angles P-C4'-P energy: -113.407 tors. eta vs tors. theta energy: -192.578 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2216.485962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.485962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.963085 (E_RNA) where: Base-Base interactions energy: -1504.503 where: short stacking energy: -609.450 Base-Backbone interact. energy: 0.063 local terms energy: -722.522962 where: bonds (distance) C4'-P energy: -153.281 bonds (distance) P-C4' energy: -127.341 flat angles C4'-P-C4' energy: -174.724 flat angles P-C4'-P energy: -95.687 tors. eta vs tors. theta energy: -171.490 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2249.677760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.677760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.757016 (E_RNA) where: Base-Base interactions energy: -1567.585 where: short stacking energy: -666.148 Base-Backbone interact. energy: -3.513 local terms energy: -682.658787 where: bonds (distance) C4'-P energy: -107.368 bonds (distance) P-C4' energy: -125.462 flat angles C4'-P-C4' energy: -160.991 flat angles P-C4'-P energy: -106.113 tors. eta vs tors. theta energy: -182.724 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2068.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.817701 (E_RNA) where: Base-Base interactions energy: -1432.429 where: short stacking energy: -573.399 Base-Backbone interact. energy: 1.524 local terms energy: -642.912303 where: bonds (distance) C4'-P energy: -141.198 bonds (distance) P-C4' energy: -125.784 flat angles C4'-P-C4' energy: -132.187 flat angles P-C4'-P energy: -106.608 tors. eta vs tors. theta energy: -137.136 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1871.456315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.456315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.293809 (E_RNA) where: Base-Base interactions energy: -1289.719 where: short stacking energy: -519.537 Base-Backbone interact. energy: 1.425 local terms energy: -603.999341 where: bonds (distance) C4'-P energy: -132.664 bonds (distance) P-C4' energy: -127.511 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -77.687 tors. eta vs tors. theta energy: -140.532 Dist. restrs. and SS energy: 20.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2981.037454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.037454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.808413 (E_RNA) where: Base-Base interactions energy: -2057.285 where: short stacking energy: -885.251 Base-Backbone interact. energy: -4.934 local terms energy: -921.589388 where: bonds (distance) C4'-P energy: -168.601 bonds (distance) P-C4' energy: -177.818 flat angles C4'-P-C4' energy: -193.842 flat angles P-C4'-P energy: -124.823 tors. eta vs tors. theta energy: -256.505 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2852.946220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.837032 (E_RNA) where: Base-Base interactions energy: -1948.229 where: short stacking energy: -843.588 Base-Backbone interact. energy: -3.811 local terms energy: -905.797023 where: bonds (distance) C4'-P energy: -161.682 bonds (distance) P-C4' energy: -171.553 flat angles C4'-P-C4' energy: -200.406 flat angles P-C4'-P energy: -133.664 tors. eta vs tors. theta energy: -238.492 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2699.517252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.517252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.466161 (E_RNA) where: Base-Base interactions energy: -1851.525 where: short stacking energy: -828.669 Base-Backbone interact. energy: 4.816 local terms energy: -856.756302 where: bonds (distance) C4'-P energy: -151.150 bonds (distance) P-C4' energy: -156.772 flat angles C4'-P-C4' energy: -180.680 flat angles P-C4'-P energy: -125.646 tors. eta vs tors. theta energy: -242.509 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2629.965748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.965748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.992670 (E_RNA) where: Base-Base interactions energy: -1800.392 where: short stacking energy: -766.089 Base-Backbone interact. energy: -1.097 local terms energy: -833.503363 where: bonds (distance) C4'-P energy: -153.246 bonds (distance) P-C4' energy: -168.293 flat angles C4'-P-C4' energy: -167.616 flat angles P-C4'-P energy: -120.027 tors. eta vs tors. theta energy: -224.322 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2505.304221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.304221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.024163 (E_RNA) where: Base-Base interactions energy: -1666.540 where: short stacking energy: -716.911 Base-Backbone interact. energy: 3.624 local terms energy: -845.108339 where: bonds (distance) C4'-P energy: -154.075 bonds (distance) P-C4' energy: -162.434 flat angles C4'-P-C4' energy: -185.818 flat angles P-C4'-P energy: -131.260 tors. eta vs tors. theta energy: -211.521 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2383.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.790595 (E_RNA) where: Base-Base interactions energy: -1625.052 where: short stacking energy: -671.720 Base-Backbone interact. energy: 1.848 local terms energy: -762.586949 where: bonds (distance) C4'-P energy: -167.532 bonds (distance) P-C4' energy: -147.091 flat angles C4'-P-C4' energy: -154.569 flat angles P-C4'-P energy: -110.466 tors. eta vs tors. theta energy: -182.930 Dist. restrs. and SS energy: 2.161 (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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2215.990237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.990237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.950603 (E_RNA) where: Base-Base interactions energy: -1537.298 where: short stacking energy: -613.198 Base-Backbone interact. energy: -4.745 local terms energy: -681.907404 where: bonds (distance) C4'-P energy: -150.002 bonds (distance) P-C4' energy: -141.256 flat angles C4'-P-C4' energy: -146.311 flat angles P-C4'-P energy: -84.485 tors. eta vs tors. theta energy: -159.853 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2157.121110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.363501 (E_RNA) where: Base-Base interactions energy: -1454.365 where: short stacking energy: -607.376 Base-Backbone interact. energy: 5.617 local terms energy: -712.615663 where: bonds (distance) C4'-P energy: -140.250 bonds (distance) P-C4' energy: -143.358 flat angles C4'-P-C4' energy: -144.322 flat angles P-C4'-P energy: -105.162 tors. eta vs tors. theta energy: -179.524 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2065.975604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.766727 (E_RNA) where: Base-Base interactions energy: -1437.306 where: short stacking energy: -583.675 Base-Backbone interact. energy: -2.910 local terms energy: -630.550792 where: bonds (distance) C4'-P energy: -132.838 bonds (distance) P-C4' energy: -136.281 flat angles C4'-P-C4' energy: -138.301 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -141.622 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1850.415132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.415132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.155834 (E_RNA) where: Base-Base interactions energy: -1276.934 where: short stacking energy: -516.940 Base-Backbone interact. energy: -0.151 local terms energy: -589.071164 where: bonds (distance) C4'-P energy: -129.034 bonds (distance) P-C4' energy: -127.439 flat angles C4'-P-C4' energy: -133.848 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -119.019 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2986.323848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.323848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.126107 (E_RNA) where: Base-Base interactions energy: -2058.217 where: short stacking energy: -863.398 Base-Backbone interact. energy: -2.118 local terms energy: -927.790237 where: bonds (distance) C4'-P energy: -178.289 bonds (distance) P-C4' energy: -160.783 flat angles C4'-P-C4' energy: -192.781 flat angles P-C4'-P energy: -136.688 tors. eta vs tors. theta energy: -259.249 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2805.731105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.731105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.216610 (E_RNA) where: Base-Base interactions energy: -1873.346 where: short stacking energy: -816.464 Base-Backbone interact. energy: -5.263 local terms energy: -929.607392 where: bonds (distance) C4'-P energy: -184.268 bonds (distance) P-C4' energy: -183.779 flat angles C4'-P-C4' energy: -184.617 flat angles P-C4'-P energy: -131.294 tors. eta vs tors. theta energy: -245.650 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2665.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.072309 (E_RNA) where: Base-Base interactions energy: -1828.033 where: short stacking energy: -806.550 Base-Backbone interact. energy: -2.809 local terms energy: -840.230425 where: bonds (distance) C4'-P energy: -143.414 bonds (distance) P-C4' energy: -176.894 flat angles C4'-P-C4' energy: -166.634 flat angles P-C4'-P energy: -116.091 tors. eta vs tors. theta energy: -237.197 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2629.905318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.905318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.753028 (E_RNA) where: Base-Base interactions energy: -1836.196 where: short stacking energy: -774.285 Base-Backbone interact. energy: -4.102 local terms energy: -794.454946 where: bonds (distance) C4'-P energy: -134.090 bonds (distance) P-C4' energy: -152.799 flat angles C4'-P-C4' energy: -165.143 flat angles P-C4'-P energy: -121.395 tors. eta vs tors. theta energy: -221.028 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2565.500507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.500507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.267512 (E_RNA) where: Base-Base interactions energy: -1742.968 where: short stacking energy: -753.228 Base-Backbone interact. energy: 1.571 local terms energy: -826.870412 where: bonds (distance) C4'-P energy: -161.179 bonds (distance) P-C4' energy: -150.302 flat angles C4'-P-C4' energy: -178.351 flat angles P-C4'-P energy: -106.766 tors. eta vs tors. theta energy: -230.272 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2367.564201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.564201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.156234 (E_RNA) where: Base-Base interactions energy: -1645.930 where: short stacking energy: -683.453 Base-Backbone interact. energy: -5.370 local terms energy: -718.855752 where: bonds (distance) C4'-P energy: -138.094 bonds (distance) P-C4' energy: -126.985 flat angles C4'-P-C4' energy: -163.198 flat angles P-C4'-P energy: -99.304 tors. eta vs tors. theta energy: -191.275 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2166.331392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.331392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.969889 (E_RNA) where: Base-Base interactions energy: -1466.597 where: short stacking energy: -625.421 Base-Backbone interact. energy: -2.366 local terms energy: -712.006625 where: bonds (distance) C4'-P energy: -144.654 bonds (distance) P-C4' energy: -138.326 flat angles C4'-P-C4' energy: -165.745 flat angles P-C4'-P energy: -94.204 tors. eta vs tors. theta energy: -169.079 Dist. restrs. and SS energy: 14.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2219.621113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.621113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.625374 (E_RNA) where: Base-Base interactions energy: -1543.549 where: short stacking energy: -631.283 Base-Backbone interact. energy: -5.737 local terms energy: -674.339090 where: bonds (distance) C4'-P energy: -137.348 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -139.211 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -161.989 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2048.006790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.006790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.469761 (E_RNA) where: Base-Base interactions energy: -1414.724 where: short stacking energy: -562.244 Base-Backbone interact. energy: 7.897 local terms energy: -645.641882 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -154.820 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -128.713 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1827.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.533329 (E_RNA) where: Base-Base interactions energy: -1240.072 where: short stacking energy: -490.397 Base-Backbone interact. energy: -2.463 local terms energy: -604.998354 where: bonds (distance) C4'-P energy: -121.212 bonds (distance) P-C4' energy: -144.649 flat angles C4'-P-C4' energy: -138.184 flat angles P-C4'-P energy: -90.778 tors. eta vs tors. theta energy: -110.176 Dist. restrs. and SS energy: 20.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2965.681226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.681226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.016726 (E_RNA) where: Base-Base interactions energy: -2061.584 where: short stacking energy: -832.317 Base-Backbone interact. energy: -3.600 local terms energy: -902.833617 where: bonds (distance) C4'-P energy: -160.891 bonds (distance) P-C4' energy: -163.322 flat angles C4'-P-C4' energy: -189.475 flat angles P-C4'-P energy: -130.942 tors. eta vs tors. theta energy: -258.203 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2815.092812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.092812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.764455 (E_RNA) where: Base-Base interactions energy: -1923.796 where: short stacking energy: -838.665 Base-Backbone interact. energy: -1.723 local terms energy: -892.245018 where: bonds (distance) C4'-P energy: -171.395 bonds (distance) P-C4' energy: -171.382 flat angles C4'-P-C4' energy: -193.587 flat angles P-C4'-P energy: -125.531 tors. eta vs tors. theta energy: -230.350 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2697.422120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.422120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.134256 (E_RNA) where: Base-Base interactions energy: -1833.286 where: short stacking energy: -807.466 Base-Backbone interact. energy: -3.053 local terms energy: -864.794925 where: bonds (distance) C4'-P energy: -142.345 bonds (distance) P-C4' energy: -168.992 flat angles C4'-P-C4' energy: -199.204 flat angles P-C4'-P energy: -125.466 tors. eta vs tors. theta energy: -228.788 Dist. restrs. and SS energy: 3.712 (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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2672.614168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.614168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.473869 (E_RNA) where: Base-Base interactions energy: -1816.020 where: short stacking energy: -767.501 Base-Backbone interact. energy: -1.547 local terms energy: -859.907747 where: bonds (distance) C4'-P energy: -147.581 bonds (distance) P-C4' energy: -175.955 flat angles C4'-P-C4' energy: -185.201 flat angles P-C4'-P energy: -125.026 tors. eta vs tors. theta energy: -226.144 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2530.717682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.717682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.744830 (E_RNA) where: Base-Base interactions energy: -1728.209 where: short stacking energy: -745.989 Base-Backbone interact. energy: -3.521 local terms energy: -802.015073 where: bonds (distance) C4'-P energy: -156.922 bonds (distance) P-C4' energy: -139.451 flat angles C4'-P-C4' energy: -175.255 flat angles P-C4'-P energy: -122.891 tors. eta vs tors. theta energy: -207.496 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2424.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.582482 (E_RNA) where: Base-Base interactions energy: -1669.870 where: short stacking energy: -697.209 Base-Backbone interact. energy: -2.618 local terms energy: -754.094751 where: bonds (distance) C4'-P energy: -161.762 bonds (distance) P-C4' energy: -160.215 flat angles C4'-P-C4' energy: -152.795 flat angles P-C4'-P energy: -102.499 tors. eta vs tors. theta energy: -176.824 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2312.887642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.887642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.451598 (E_RNA) where: Base-Base interactions energy: -1581.303 where: short stacking energy: -659.147 Base-Backbone interact. energy: -2.473 local terms energy: -732.675449 where: bonds (distance) C4'-P energy: -133.600 bonds (distance) P-C4' energy: -157.379 flat angles C4'-P-C4' energy: -171.003 flat angles P-C4'-P energy: -97.720 tors. eta vs tors. theta energy: -172.973 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2187.238869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.589836 (E_RNA) where: Base-Base interactions energy: -1497.944 where: short stacking energy: -642.529 Base-Backbone interact. energy: 0.437 local terms energy: -701.083543 where: bonds (distance) C4'-P energy: -119.632 bonds (distance) P-C4' energy: -137.104 flat angles C4'-P-C4' energy: -163.258 flat angles P-C4'-P energy: -111.231 tors. eta vs tors. theta energy: -169.858 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -2054.068812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.068812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.650432 (E_RNA) where: Base-Base interactions energy: -1426.632 where: short stacking energy: -559.464 Base-Backbone interact. energy: 1.304 local terms energy: -633.322094 where: bonds (distance) C4'-P energy: -120.926 bonds (distance) P-C4' energy: -148.885 flat angles C4'-P-C4' energy: -123.667 flat angles P-C4'-P energy: -103.359 tors. eta vs tors. theta energy: -136.485 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1842.152876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.152876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.033080 (E_RNA) where: Base-Base interactions energy: -1298.474 where: short stacking energy: -517.729 Base-Backbone interact. energy: 0.520 local terms energy: -569.078869 where: bonds (distance) C4'-P energy: -126.012 bonds (distance) P-C4' energy: -137.746 flat angles C4'-P-C4' energy: -107.371 flat angles P-C4'-P energy: -84.028 tors. eta vs tors. theta energy: -113.922 Dist. restrs. and SS energy: 24.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2970.577881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.577881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.018215 (E_RNA) where: Base-Base interactions energy: -2037.105 where: short stacking energy: -879.766 Base-Backbone interact. energy: -0.661 local terms energy: -937.252000 where: bonds (distance) C4'-P energy: -171.413 bonds (distance) P-C4' energy: -173.466 flat angles C4'-P-C4' energy: -198.788 flat angles P-C4'-P energy: -135.697 tors. eta vs tors. theta energy: -257.887 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: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2795.354729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.354729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.578264 (E_RNA) where: Base-Base interactions energy: -1936.074 where: short stacking energy: -849.567 Base-Backbone interact. energy: -0.767 local terms energy: -864.737044 where: bonds (distance) C4'-P energy: -161.747 bonds (distance) P-C4' energy: -168.962 flat angles C4'-P-C4' energy: -183.865 flat angles P-C4'-P energy: -108.728 tors. eta vs tors. theta energy: -241.436 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2709.095020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.095020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.364648 (E_RNA) where: Base-Base interactions energy: -1830.652 where: short stacking energy: -822.182 Base-Backbone interact. energy: -3.333 local terms energy: -877.380132 where: bonds (distance) C4'-P energy: -168.928 bonds (distance) P-C4' energy: -166.085 flat angles C4'-P-C4' energy: -183.284 flat angles P-C4'-P energy: -129.127 tors. eta vs tors. theta energy: -229.957 Dist. restrs. and SS energy: 2.270 (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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2661.240072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.632521 (E_RNA) where: Base-Base interactions energy: -1824.237 where: short stacking energy: -787.825 Base-Backbone interact. energy: -1.786 local terms energy: -840.610078 where: bonds (distance) C4'-P energy: -158.409 bonds (distance) P-C4' energy: -164.062 flat angles C4'-P-C4' energy: -174.606 flat angles P-C4'-P energy: -114.543 tors. eta vs tors. theta energy: -228.990 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2545.610468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.610468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.113160 (E_RNA) where: Base-Base interactions energy: -1773.371 where: short stacking energy: -749.565 Base-Backbone interact. energy: -1.880 local terms energy: -772.862041 where: bonds (distance) C4'-P energy: -147.211 bonds (distance) P-C4' energy: -136.921 flat angles C4'-P-C4' energy: -175.811 flat angles P-C4'-P energy: -113.666 tors. eta vs tors. theta energy: -199.253 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2450.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.078475 (E_RNA) where: Base-Base interactions energy: -1709.005 where: short stacking energy: -727.761 Base-Backbone interact. energy: 2.131 local terms energy: -748.204480 where: bonds (distance) C4'-P energy: -152.732 bonds (distance) P-C4' energy: -126.930 flat angles C4'-P-C4' energy: -166.015 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -199.265 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2310.719582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.719582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.404842 (E_RNA) where: Base-Base interactions energy: -1590.682 where: short stacking energy: -658.943 Base-Backbone interact. energy: -0.283 local terms energy: -723.439365 where: bonds (distance) C4'-P energy: -148.126 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -170.095 flat angles P-C4'-P energy: -97.862 tors. eta vs tors. theta energy: -175.603 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2132.688543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.688543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.140039 (E_RNA) where: Base-Base interactions energy: -1464.701 where: short stacking energy: -611.501 Base-Backbone interact. energy: 3.637 local terms energy: -676.075221 where: bonds (distance) C4'-P energy: -152.750 bonds (distance) P-C4' energy: -133.968 flat angles C4'-P-C4' energy: -148.175 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -140.217 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2068.562221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.562221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.363934 (E_RNA) where: Base-Base interactions energy: -1436.254 where: short stacking energy: -578.277 Base-Backbone interact. energy: -1.219 local terms energy: -635.890172 where: bonds (distance) C4'-P energy: -121.852 bonds (distance) P-C4' energy: -129.231 flat angles C4'-P-C4' energy: -144.649 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1838.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.967365 (E_RNA) where: Base-Base interactions energy: -1266.493 where: short stacking energy: -520.257 Base-Backbone interact. energy: 0.020 local terms energy: -595.494722 where: bonds (distance) C4'-P energy: -113.479 bonds (distance) P-C4' energy: -137.692 flat angles C4'-P-C4' energy: -150.038 flat angles P-C4'-P energy: -85.150 tors. eta vs tors. theta energy: -109.136 Dist. restrs. and SS energy: 23.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2976.536636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.536636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.027699 (E_RNA) where: Base-Base interactions energy: -2055.307 where: short stacking energy: -873.065 Base-Backbone interact. energy: -0.401 local terms energy: -923.319914 where: bonds (distance) C4'-P energy: -163.647 bonds (distance) P-C4' energy: -168.037 flat angles C4'-P-C4' energy: -205.390 flat angles P-C4'-P energy: -123.833 tors. eta vs tors. theta energy: -262.413 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2818.637340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.637340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.704343 (E_RNA) where: Base-Base interactions energy: -1916.791 where: short stacking energy: -879.428 Base-Backbone interact. energy: -0.281 local terms energy: -909.632396 where: bonds (distance) C4'-P energy: -157.985 bonds (distance) P-C4' energy: -176.633 flat angles C4'-P-C4' energy: -200.292 flat angles P-C4'-P energy: -122.783 tors. eta vs tors. theta energy: -251.940 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2669.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.989172 (E_RNA) where: Base-Base interactions energy: -1818.400 where: short stacking energy: -830.250 Base-Backbone interact. energy: -1.687 local terms energy: -851.902244 where: bonds (distance) C4'-P energy: -130.417 bonds (distance) P-C4' energy: -169.253 flat angles C4'-P-C4' energy: -187.519 flat angles P-C4'-P energy: -122.485 tors. eta vs tors. theta energy: -242.228 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2616.595233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.595233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.961216 (E_RNA) where: Base-Base interactions energy: -1792.736 where: short stacking energy: -757.529 Base-Backbone interact. energy: -3.299 local terms energy: -823.926669 where: bonds (distance) C4'-P energy: -155.522 bonds (distance) P-C4' energy: -169.785 flat angles C4'-P-C4' energy: -170.989 flat angles P-C4'-P energy: -102.201 tors. eta vs tors. theta energy: -225.431 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2554.741473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.741473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.890662 (E_RNA) where: Base-Base interactions energy: -1772.795 where: short stacking energy: -724.641 Base-Backbone interact. energy: -3.195 local terms energy: -781.900346 where: bonds (distance) C4'-P energy: -136.089 bonds (distance) P-C4' energy: -146.569 flat angles C4'-P-C4' energy: -183.708 flat angles P-C4'-P energy: -110.008 tors. eta vs tors. theta energy: -205.526 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2424.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.379338 (E_RNA) where: Base-Base interactions energy: -1660.623 where: short stacking energy: -692.782 Base-Backbone interact. energy: -3.147 local terms energy: -765.609089 where: bonds (distance) C4'-P energy: -138.179 bonds (distance) P-C4' energy: -163.116 flat angles C4'-P-C4' energy: -170.089 flat angles P-C4'-P energy: -93.772 tors. eta vs tors. theta energy: -200.454 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2277.379073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.379073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.986196 (E_RNA) where: Base-Base interactions energy: -1553.127 where: short stacking energy: -657.259 Base-Backbone interact. energy: -2.975 local terms energy: -729.883357 where: bonds (distance) C4'-P energy: -135.267 bonds (distance) P-C4' energy: -147.425 flat angles C4'-P-C4' energy: -156.094 flat angles P-C4'-P energy: -95.440 tors. eta vs tors. theta energy: -195.657 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2179.490825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.490825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.478972 (E_RNA) where: Base-Base interactions energy: -1518.583 where: short stacking energy: -615.378 Base-Backbone interact. energy: -2.395 local terms energy: -662.501849 where: bonds (distance) C4'-P energy: -129.347 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -163.823 flat angles P-C4'-P energy: -84.507 tors. eta vs tors. theta energy: -168.208 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -2022.471345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.471345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.676302 (E_RNA) where: Base-Base interactions energy: -1389.956 where: short stacking energy: -582.444 Base-Backbone interact. energy: 0.679 local terms energy: -644.399453 where: bonds (distance) C4'-P energy: -125.097 bonds (distance) P-C4' energy: -122.453 flat angles C4'-P-C4' energy: -140.360 flat angles P-C4'-P energy: -93.138 tors. eta vs tors. theta energy: -163.352 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1862.028729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.028729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.699840 (E_RNA) where: Base-Base interactions energy: -1292.135 where: short stacking energy: -528.916 Base-Backbone interact. energy: 0.283 local terms energy: -592.848063 where: bonds (distance) C4'-P energy: -115.124 bonds (distance) P-C4' energy: -115.958 flat angles C4'-P-C4' energy: -137.687 flat angles P-C4'-P energy: -90.793 tors. eta vs tors. theta energy: -133.287 Dist. restrs. and SS energy: 22.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2999.701023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.701023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.404069 (E_RNA) where: Base-Base interactions energy: -2064.262 where: short stacking energy: -878.585 Base-Backbone interact. energy: -1.739 local terms energy: -936.403437 where: bonds (distance) C4'-P energy: -169.077 bonds (distance) P-C4' energy: -174.179 flat angles C4'-P-C4' energy: -199.018 flat angles P-C4'-P energy: -142.352 tors. eta vs tors. theta energy: -251.778 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2797.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.709159 (E_RNA) where: Base-Base interactions energy: -1916.805 where: short stacking energy: -830.006 Base-Backbone interact. energy: -0.184 local terms energy: -887.719754 where: bonds (distance) C4'-P energy: -169.384 bonds (distance) P-C4' energy: -170.078 flat angles C4'-P-C4' energy: -183.132 flat angles P-C4'-P energy: -131.056 tors. eta vs tors. theta energy: -234.070 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2688.109480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.109480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.798714 (E_RNA) where: Base-Base interactions energy: -1823.633 where: short stacking energy: -784.327 Base-Backbone interact. energy: -2.744 local terms energy: -864.421702 where: bonds (distance) C4'-P energy: -149.986 bonds (distance) P-C4' energy: -160.813 flat angles C4'-P-C4' energy: -188.935 flat angles P-C4'-P energy: -131.817 tors. eta vs tors. theta energy: -232.870 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2672.124356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.124356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.992107 (E_RNA) where: Base-Base interactions energy: -1860.901 where: short stacking energy: -806.039 Base-Backbone interact. energy: 1.002 local terms energy: -818.092675 where: bonds (distance) C4'-P energy: -153.563 bonds (distance) P-C4' energy: -156.161 flat angles C4'-P-C4' energy: -171.573 flat angles P-C4'-P energy: -108.416 tors. eta vs tors. theta energy: -228.380 Dist. restrs. and SS energy: 5.868 (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: 71 Temperature: 1.100000 Total energy: -2518.790519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.790519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.827423 (E_RNA) where: Base-Base interactions energy: -1738.590 where: short stacking energy: -723.553 Base-Backbone interact. energy: 5.143 local terms energy: -789.379776 where: bonds (distance) C4'-P energy: -151.444 bonds (distance) P-C4' energy: -166.233 flat angles C4'-P-C4' energy: -175.406 flat angles P-C4'-P energy: -107.595 tors. eta vs tors. theta energy: -188.702 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2412.130811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.130811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.430127 (E_RNA) where: Base-Base interactions energy: -1638.616 where: short stacking energy: -667.506 Base-Backbone interact. energy: -1.232 local terms energy: -776.582468 where: bonds (distance) C4'-P energy: -141.199 bonds (distance) P-C4' energy: -149.461 flat angles C4'-P-C4' energy: -172.162 flat angles P-C4'-P energy: -125.550 tors. eta vs tors. theta energy: -188.210 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: 71 Temperature: 1.200000 Total energy: -2333.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.838816 (E_RNA) where: Base-Base interactions energy: -1597.433 where: short stacking energy: -633.162 Base-Backbone interact. energy: -2.978 local terms energy: -736.427306 where: bonds (distance) C4'-P energy: -113.363 bonds (distance) P-C4' energy: -146.498 flat angles C4'-P-C4' energy: -183.271 flat angles P-C4'-P energy: -115.005 tors. eta vs tors. theta energy: -178.291 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2134.754957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.754957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.130969 (E_RNA) where: Base-Base interactions energy: -1490.193 where: short stacking energy: -620.280 Base-Backbone interact. energy: 2.563 local terms energy: -655.500938 where: bonds (distance) C4'-P energy: -135.311 bonds (distance) P-C4' energy: -138.037 flat angles C4'-P-C4' energy: -148.121 flat angles P-C4'-P energy: -85.922 tors. eta vs tors. theta energy: -148.110 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2062.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.304849 (E_RNA) where: Base-Base interactions energy: -1410.369 where: short stacking energy: -548.074 Base-Backbone interact. energy: -4.317 local terms energy: -658.618883 where: bonds (distance) C4'-P energy: -132.160 bonds (distance) P-C4' energy: -133.552 flat angles C4'-P-C4' energy: -156.070 flat angles P-C4'-P energy: -86.564 tors. eta vs tors. theta energy: -150.273 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1873.278567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.278567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.100463 (E_RNA) where: Base-Base interactions energy: -1297.419 where: short stacking energy: -531.696 Base-Backbone interact. energy: 0.200 local terms energy: -590.882177 where: bonds (distance) C4'-P energy: -131.106 bonds (distance) P-C4' energy: -119.862 flat angles C4'-P-C4' energy: -114.386 flat angles P-C4'-P energy: -98.815 tors. eta vs tors. theta energy: -126.714 Dist. restrs. and SS energy: 14.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2994.866291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.866291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.607117 (E_RNA) where: Base-Base interactions energy: -2057.756 where: short stacking energy: -866.380 Base-Backbone interact. energy: -6.530 local terms energy: -936.321659 where: bonds (distance) C4'-P energy: -174.579 bonds (distance) P-C4' energy: -166.420 flat angles C4'-P-C4' energy: -193.648 flat angles P-C4'-P energy: -138.563 tors. eta vs tors. theta energy: -263.111 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2806.869081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.869081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.835645 (E_RNA) where: Base-Base interactions energy: -1926.983 where: short stacking energy: -869.710 Base-Backbone interact. energy: -3.400 local terms energy: -880.452624 where: bonds (distance) C4'-P energy: -166.242 bonds (distance) P-C4' energy: -155.436 flat angles C4'-P-C4' energy: -191.487 flat angles P-C4'-P energy: -128.055 tors. eta vs tors. theta energy: -239.233 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2734.903377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.903377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.848719 (E_RNA) where: Base-Base interactions energy: -1867.243 where: short stacking energy: -840.036 Base-Backbone interact. energy: -0.124 local terms energy: -870.482359 where: bonds (distance) C4'-P energy: -150.051 bonds (distance) P-C4' energy: -166.327 flat angles C4'-P-C4' energy: -187.940 flat angles P-C4'-P energy: -120.885 tors. eta vs tors. theta energy: -245.279 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2668.785011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.785011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.202542 (E_RNA) where: Base-Base interactions energy: -1848.770 where: short stacking energy: -785.099 Base-Backbone interact. energy: -2.548 local terms energy: -821.884864 where: bonds (distance) C4'-P energy: -137.244 bonds (distance) P-C4' energy: -161.526 flat angles C4'-P-C4' energy: -171.374 flat angles P-C4'-P energy: -115.341 tors. eta vs tors. theta energy: -236.400 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2516.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.549211 (E_RNA) where: Base-Base interactions energy: -1725.519 where: short stacking energy: -755.040 Base-Backbone interact. energy: -4.426 local terms energy: -791.604561 where: bonds (distance) C4'-P energy: -136.693 bonds (distance) P-C4' energy: -162.621 flat angles C4'-P-C4' energy: -159.437 flat angles P-C4'-P energy: -111.704 tors. eta vs tors. theta energy: -221.150 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2439.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.973589 (E_RNA) where: Base-Base interactions energy: -1691.049 where: short stacking energy: -699.830 Base-Backbone interact. energy: -1.671 local terms energy: -750.253488 where: bonds (distance) C4'-P energy: -138.494 bonds (distance) P-C4' energy: -158.425 flat angles C4'-P-C4' energy: -159.937 flat angles P-C4'-P energy: -101.576 tors. eta vs tors. theta energy: -191.821 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2316.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.511500 (E_RNA) where: Base-Base interactions energy: -1600.073 where: short stacking energy: -677.442 Base-Backbone interact. energy: -3.205 local terms energy: -715.233600 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -169.224 flat angles P-C4'-P energy: -97.610 tors. eta vs tors. theta energy: -191.544 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2194.151349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.151349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.958086 (E_RNA) where: Base-Base interactions energy: -1532.585 where: short stacking energy: -653.501 Base-Backbone interact. energy: 0.700 local terms energy: -666.073447 where: bonds (distance) C4'-P energy: -119.488 bonds (distance) P-C4' energy: -137.746 flat angles C4'-P-C4' energy: -147.382 flat angles P-C4'-P energy: -96.421 tors. eta vs tors. theta energy: -165.036 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2090.018394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.018394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.331702 (E_RNA) where: Base-Base interactions energy: -1454.623 where: short stacking energy: -584.178 Base-Backbone interact. energy: -0.676 local terms energy: -640.033127 where: bonds (distance) C4'-P energy: -131.903 bonds (distance) P-C4' energy: -129.373 flat angles C4'-P-C4' energy: -133.209 flat angles P-C4'-P energy: -93.968 tors. eta vs tors. theta energy: -151.581 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1896.574176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.229278 (E_RNA) where: Base-Base interactions energy: -1331.128 where: short stacking energy: -524.504 Base-Backbone interact. energy: 6.360 local terms energy: -587.461232 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -120.153 flat angles C4'-P-C4' energy: -130.983 flat angles P-C4'-P energy: -83.047 tors. eta vs tors. theta energy: -127.481 Dist. restrs. and SS energy: 15.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2952.676590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.676590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.691442 (E_RNA) where: Base-Base interactions energy: -2015.941 where: short stacking energy: -857.203 Base-Backbone interact. energy: 0.963 local terms energy: -941.714112 where: bonds (distance) C4'-P energy: -173.490 bonds (distance) P-C4' energy: -187.433 flat angles C4'-P-C4' energy: -194.437 flat angles P-C4'-P energy: -130.972 tors. eta vs tors. theta energy: -255.382 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2804.438829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.438829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.188950 (E_RNA) where: Base-Base interactions energy: -1938.804 where: short stacking energy: -839.617 Base-Backbone interact. energy: -4.309 local terms energy: -864.075743 where: bonds (distance) C4'-P energy: -164.623 bonds (distance) P-C4' energy: -158.146 flat angles C4'-P-C4' energy: -195.764 flat angles P-C4'-P energy: -112.644 tors. eta vs tors. theta energy: -232.901 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2773.843216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.843216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.778447 (E_RNA) where: Base-Base interactions energy: -1879.221 where: short stacking energy: -828.230 Base-Backbone interact. energy: -4.335 local terms energy: -894.222395 where: bonds (distance) C4'-P energy: -158.873 bonds (distance) P-C4' energy: -163.575 flat angles C4'-P-C4' energy: -187.428 flat angles P-C4'-P energy: -129.225 tors. eta vs tors. theta energy: -255.122 Dist. restrs. and SS energy: 3.935 (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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2672.594892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.953645 (E_RNA) where: Base-Base interactions energy: -1848.776 where: short stacking energy: -794.464 Base-Backbone interact. energy: -0.643 local terms energy: -827.534699 where: bonds (distance) C4'-P energy: -155.317 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -182.144 flat angles P-C4'-P energy: -109.832 tors. eta vs tors. theta energy: -237.921 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2502.058225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.058225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.440945 (E_RNA) where: Base-Base interactions energy: -1720.188 where: short stacking energy: -732.681 Base-Backbone interact. energy: -1.546 local terms energy: -782.707196 where: bonds (distance) C4'-P energy: -120.582 bonds (distance) P-C4' energy: -145.308 flat angles C4'-P-C4' energy: -174.091 flat angles P-C4'-P energy: -122.665 tors. eta vs tors. theta energy: -220.061 Dist. restrs. and SS energy: 2.383 (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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2483.240930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.240930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.342002 (E_RNA) where: Base-Base interactions energy: -1695.017 where: short stacking energy: -726.805 Base-Backbone interact. energy: -2.305 local terms energy: -790.019714 where: bonds (distance) C4'-P energy: -129.239 bonds (distance) P-C4' energy: -157.034 flat angles C4'-P-C4' energy: -172.736 flat angles P-C4'-P energy: -112.960 tors. eta vs tors. theta energy: -218.051 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2374.055336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.055336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.819620 (E_RNA) where: Base-Base interactions energy: -1604.403 where: short stacking energy: -681.623 Base-Backbone interact. energy: -1.476 local terms energy: -770.940620 where: bonds (distance) C4'-P energy: -149.599 bonds (distance) P-C4' energy: -147.388 flat angles C4'-P-C4' energy: -164.235 flat angles P-C4'-P energy: -101.952 tors. eta vs tors. theta energy: -207.767 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2227.407505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.407505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.982179 (E_RNA) where: Base-Base interactions energy: -1545.560 where: short stacking energy: -644.855 Base-Backbone interact. energy: 0.902 local terms energy: -685.324472 where: bonds (distance) C4'-P energy: -147.061 bonds (distance) P-C4' energy: -141.287 flat angles C4'-P-C4' energy: -156.874 flat angles P-C4'-P energy: -71.057 tors. eta vs tors. theta energy: -169.046 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2057.647881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.647881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.728991 (E_RNA) where: Base-Base interactions energy: -1430.601 where: short stacking energy: -600.097 Base-Backbone interact. energy: 0.502 local terms energy: -632.630325 where: bonds (distance) C4'-P energy: -114.697 bonds (distance) P-C4' energy: -142.676 flat angles C4'-P-C4' energy: -164.462 flat angles P-C4'-P energy: -77.032 tors. eta vs tors. theta energy: -133.762 Dist. restrs. and SS energy: 5.081 (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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1896.016314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.016314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.426909 (E_RNA) where: Base-Base interactions energy: -1318.482 where: short stacking energy: -531.995 Base-Backbone interact. energy: -4.902 local terms energy: -586.043335 where: bonds (distance) C4'-P energy: -129.735 bonds (distance) P-C4' energy: -127.450 flat angles C4'-P-C4' energy: -121.413 flat angles P-C4'-P energy: -86.069 tors. eta vs tors. theta energy: -121.376 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2991.414219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.414219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.827456 (E_RNA) where: Base-Base interactions energy: -2083.266 where: short stacking energy: -906.388 Base-Backbone interact. energy: -2.026 local terms energy: -909.535248 where: bonds (distance) C4'-P energy: -153.895 bonds (distance) P-C4' energy: -172.497 flat angles C4'-P-C4' energy: -199.530 flat angles P-C4'-P energy: -128.442 tors. eta vs tors. theta energy: -255.171 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2815.552391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.552391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.781153 (E_RNA) where: Base-Base interactions energy: -1906.898 where: short stacking energy: -813.697 Base-Backbone interact. energy: -6.960 local terms energy: -904.923914 where: bonds (distance) C4'-P energy: -160.074 bonds (distance) P-C4' energy: -182.013 flat angles C4'-P-C4' energy: -192.540 flat angles P-C4'-P energy: -125.654 tors. eta vs tors. theta energy: -244.642 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2757.841438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.841438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.844905 (E_RNA) where: Base-Base interactions energy: -1877.731 where: short stacking energy: -823.511 Base-Backbone interact. energy: 0.768 local terms energy: -882.881325 where: bonds (distance) C4'-P energy: -158.065 bonds (distance) P-C4' energy: -155.368 flat angles C4'-P-C4' energy: -200.098 flat angles P-C4'-P energy: -126.945 tors. eta vs tors. theta energy: -242.405 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2693.345514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.345514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.039419 (E_RNA) where: Base-Base interactions energy: -1859.965 where: short stacking energy: -795.881 Base-Backbone interact. energy: -1.007 local terms energy: -836.068059 where: bonds (distance) C4'-P energy: -163.969 bonds (distance) P-C4' energy: -152.642 flat angles C4'-P-C4' energy: -178.234 flat angles P-C4'-P energy: -113.770 tors. eta vs tors. theta energy: -227.453 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2501.463408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.463408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.721997 (E_RNA) where: Base-Base interactions energy: -1736.058 where: short stacking energy: -749.167 Base-Backbone interact. energy: 4.979 local terms energy: -773.642739 where: bonds (distance) C4'-P energy: -126.042 bonds (distance) P-C4' energy: -156.154 flat angles C4'-P-C4' energy: -181.051 flat angles P-C4'-P energy: -112.322 tors. eta vs tors. theta energy: -198.075 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2397.397996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.397996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.963783 (E_RNA) where: Base-Base interactions energy: -1634.107 where: short stacking energy: -706.891 Base-Backbone interact. energy: -0.330 local terms energy: -770.526688 where: bonds (distance) C4'-P energy: -133.711 bonds (distance) P-C4' energy: -161.254 flat angles C4'-P-C4' energy: -169.097 flat angles P-C4'-P energy: -111.068 tors. eta vs tors. theta energy: -195.397 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2272.216063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.216063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.871599 (E_RNA) where: Base-Base interactions energy: -1573.492 where: short stacking energy: -673.658 Base-Backbone interact. energy: -0.206 local terms energy: -705.173834 where: bonds (distance) C4'-P energy: -152.487 bonds (distance) P-C4' energy: -131.467 flat angles C4'-P-C4' energy: -176.147 flat angles P-C4'-P energy: -79.616 tors. eta vs tors. theta energy: -165.457 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2211.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.192826 (E_RNA) where: Base-Base interactions energy: -1541.862 where: short stacking energy: -618.227 Base-Backbone interact. energy: -4.435 local terms energy: -667.896406 where: bonds (distance) C4'-P energy: -121.829 bonds (distance) P-C4' energy: -135.200 flat angles C4'-P-C4' energy: -157.002 flat angles P-C4'-P energy: -89.154 tors. eta vs tors. theta energy: -164.712 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2037.161408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.161408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.938028 (E_RNA) where: Base-Base interactions energy: -1424.143 where: short stacking energy: -583.860 Base-Backbone interact. energy: 0.666 local terms energy: -629.460631 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -119.168 flat angles C4'-P-C4' energy: -152.168 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: -153.533 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1841.637323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.637323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.571332 (E_RNA) where: Base-Base interactions energy: -1274.471 where: short stacking energy: -497.269 Base-Backbone interact. energy: 7.904 local terms energy: -587.003916 where: bonds (distance) C4'-P energy: -124.706 bonds (distance) P-C4' energy: -125.810 flat angles C4'-P-C4' energy: -135.062 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -128.379 Dist. restrs. and SS energy: 11.934 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -3008.083393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.083393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.591615 (E_RNA) where: Base-Base interactions energy: -2085.272 where: short stacking energy: -873.104 Base-Backbone interact. energy: -1.204 local terms energy: -925.115601 where: bonds (distance) C4'-P energy: -173.866 bonds (distance) P-C4' energy: -169.394 flat angles C4'-P-C4' energy: -197.601 flat angles P-C4'-P energy: -131.259 tors. eta vs tors. theta energy: -252.996 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2848.284891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.284891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.584784 (E_RNA) where: Base-Base interactions energy: -1940.133 where: short stacking energy: -851.535 Base-Backbone interact. energy: -0.635 local terms energy: -909.816607 where: bonds (distance) C4'-P energy: -158.405 bonds (distance) P-C4' energy: -163.582 flat angles C4'-P-C4' energy: -187.556 flat angles P-C4'-P energy: -121.978 tors. eta vs tors. theta energy: -278.295 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2713.377385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.377385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.308976 (E_RNA) where: Base-Base interactions energy: -1858.132 where: short stacking energy: -812.845 Base-Backbone interact. energy: 1.920 local terms energy: -863.096286 where: bonds (distance) C4'-P energy: -146.038 bonds (distance) P-C4' energy: -165.442 flat angles C4'-P-C4' energy: -182.098 flat angles P-C4'-P energy: -142.419 tors. eta vs tors. theta energy: -227.098 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2709.315953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.315953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.487597 (E_RNA) where: Base-Base interactions energy: -1860.972 where: short stacking energy: -779.394 Base-Backbone interact. energy: 2.218 local terms energy: -854.733668 where: bonds (distance) C4'-P energy: -164.869 bonds (distance) P-C4' energy: -164.551 flat angles C4'-P-C4' energy: -182.777 flat angles P-C4'-P energy: -111.362 tors. eta vs tors. theta energy: -231.174 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2525.123543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.123543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.501566 (E_RNA) where: Base-Base interactions energy: -1730.479 where: short stacking energy: -744.160 Base-Backbone interact. energy: -4.310 local terms energy: -792.712789 where: bonds (distance) C4'-P energy: -140.204 bonds (distance) P-C4' energy: -155.523 flat angles C4'-P-C4' energy: -181.120 flat angles P-C4'-P energy: -107.921 tors. eta vs tors. theta energy: -207.945 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2405.642151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.642151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.697618 (E_RNA) where: Base-Base interactions energy: -1661.400 where: short stacking energy: -669.389 Base-Backbone interact. energy: -0.275 local terms energy: -747.022286 where: bonds (distance) C4'-P energy: -124.697 bonds (distance) P-C4' energy: -161.565 flat angles C4'-P-C4' energy: -161.956 flat angles P-C4'-P energy: -111.189 tors. eta vs tors. theta energy: -187.616 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2268.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.341102 (E_RNA) where: Base-Base interactions energy: -1566.283 where: short stacking energy: -668.870 Base-Backbone interact. energy: -2.638 local terms energy: -702.419425 where: bonds (distance) C4'-P energy: -125.859 bonds (distance) P-C4' energy: -143.217 flat angles C4'-P-C4' energy: -164.444 flat angles P-C4'-P energy: -96.259 tors. eta vs tors. theta energy: -172.641 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2146.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.251151 (E_RNA) where: Base-Base interactions energy: -1466.820 where: short stacking energy: -631.175 Base-Backbone interact. energy: -2.786 local terms energy: -687.644977 where: bonds (distance) C4'-P energy: -126.680 bonds (distance) P-C4' energy: -162.234 flat angles C4'-P-C4' energy: -150.319 flat angles P-C4'-P energy: -86.993 tors. eta vs tors. theta energy: -161.419 Dist. restrs. and SS energy: 10.804 (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: 75 Temperature: 1.300000 Total energy: -2100.238425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.238425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.687452 (E_RNA) where: Base-Base interactions energy: -1457.341 where: short stacking energy: -608.858 Base-Backbone interact. energy: -1.165 local terms energy: -646.181498 where: bonds (distance) C4'-P energy: -140.066 bonds (distance) P-C4' energy: -137.344 flat angles C4'-P-C4' energy: -135.671 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -141.950 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1873.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.997084 (E_RNA) where: Base-Base interactions energy: -1282.951 where: short stacking energy: -497.975 Base-Backbone interact. energy: 14.253 local terms energy: -621.299266 where: bonds (distance) C4'-P energy: -154.522 bonds (distance) P-C4' energy: -136.534 flat angles C4'-P-C4' energy: -129.554 flat angles P-C4'-P energy: -82.346 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 16.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -3013.253329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.253329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.525710 (E_RNA) where: Base-Base interactions energy: -2078.117 where: short stacking energy: -885.540 Base-Backbone interact. energy: -2.756 local terms energy: -936.652666 where: bonds (distance) C4'-P energy: -171.955 bonds (distance) P-C4' energy: -173.328 flat angles C4'-P-C4' energy: -199.305 flat angles P-C4'-P energy: -136.252 tors. eta vs tors. theta energy: -255.812 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2796.930563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.930563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.787529 (E_RNA) where: Base-Base interactions energy: -1892.094 where: short stacking energy: -850.446 Base-Backbone interact. energy: -1.678 local terms energy: -906.015983 where: bonds (distance) C4'-P energy: -165.958 bonds (distance) P-C4' energy: -167.848 flat angles C4'-P-C4' energy: -193.238 flat angles P-C4'-P energy: -119.069 tors. eta vs tors. theta energy: -259.902 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2682.210511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.210511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.885193 (E_RNA) where: Base-Base interactions energy: -1813.363 where: short stacking energy: -782.878 Base-Backbone interact. energy: -1.894 local terms energy: -871.627638 where: bonds (distance) C4'-P energy: -154.907 bonds (distance) P-C4' energy: -172.269 flat angles C4'-P-C4' energy: -193.773 flat angles P-C4'-P energy: -118.962 tors. eta vs tors. theta energy: -231.716 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2647.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.731379 (E_RNA) where: Base-Base interactions energy: -1816.631 where: short stacking energy: -782.413 Base-Backbone interact. energy: -5.242 local terms energy: -832.858407 where: bonds (distance) C4'-P energy: -155.628 bonds (distance) P-C4' energy: -156.390 flat angles C4'-P-C4' energy: -173.615 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -226.528 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2584.126797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.126797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.439789 (E_RNA) where: Base-Base interactions energy: -1798.042 where: short stacking energy: -788.315 Base-Backbone interact. energy: -0.019 local terms energy: -788.378582 where: bonds (distance) C4'-P energy: -132.803 bonds (distance) P-C4' energy: -150.820 flat angles C4'-P-C4' energy: -183.206 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -221.795 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2390.233418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.233418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.712419 (E_RNA) where: Base-Base interactions energy: -1668.160 where: short stacking energy: -679.953 Base-Backbone interact. energy: 1.387 local terms energy: -726.939126 where: bonds (distance) C4'-P energy: -124.168 bonds (distance) P-C4' energy: -150.601 flat angles C4'-P-C4' energy: -164.143 flat angles P-C4'-P energy: -100.421 tors. eta vs tors. theta energy: -187.607 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2260.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.832844 (E_RNA) where: Base-Base interactions energy: -1538.281 where: short stacking energy: -638.731 Base-Backbone interact. energy: -2.611 local terms energy: -726.941582 where: bonds (distance) C4'-P energy: -146.763 bonds (distance) P-C4' energy: -145.105 flat angles C4'-P-C4' energy: -163.477 flat angles P-C4'-P energy: -90.666 tors. eta vs tors. theta energy: -180.931 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2192.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.988424 (E_RNA) where: Base-Base interactions energy: -1490.591 where: short stacking energy: -612.932 Base-Backbone interact. energy: -1.841 local terms energy: -705.556169 where: bonds (distance) C4'-P energy: -149.700 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -163.461 flat angles P-C4'-P energy: -76.243 tors. eta vs tors. theta energy: -178.366 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -2149.754475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.754475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.209466 (E_RNA) where: Base-Base interactions energy: -1488.544 where: short stacking energy: -618.462 Base-Backbone interact. energy: -1.370 local terms energy: -662.294584 where: bonds (distance) C4'-P energy: -135.304 bonds (distance) P-C4' energy: -130.577 flat angles C4'-P-C4' energy: -142.953 flat angles P-C4'-P energy: -94.539 tors. eta vs tors. theta energy: -158.922 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1922.203253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.602186 (E_RNA) where: Base-Base interactions energy: -1325.299 where: short stacking energy: -558.009 Base-Backbone interact. energy: 1.840 local terms energy: -617.143044 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -122.883 flat angles C4'-P-C4' energy: -137.307 flat angles P-C4'-P energy: -83.198 tors. eta vs tors. theta energy: -143.387 Dist. restrs. and SS energy: 18.399 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2994.121981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.121981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.557617 (E_RNA) where: Base-Base interactions energy: -2071.714 where: short stacking energy: -883.848 Base-Backbone interact. energy: -3.487 local terms energy: -921.356855 where: bonds (distance) C4'-P energy: -167.599 bonds (distance) P-C4' energy: -168.183 flat angles C4'-P-C4' energy: -186.348 flat angles P-C4'-P energy: -135.488 tors. eta vs tors. theta energy: -263.739 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: 77 Temperature: 0.950000 Total energy: -2795.713167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.713167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.910192 (E_RNA) where: Base-Base interactions energy: -1904.707 where: short stacking energy: -820.836 Base-Backbone interact. energy: -3.136 local terms energy: -891.067170 where: bonds (distance) C4'-P energy: -164.750 bonds (distance) P-C4' energy: -177.192 flat angles C4'-P-C4' energy: -185.693 flat angles P-C4'-P energy: -117.607 tors. eta vs tors. theta energy: -245.826 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2692.482335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.482335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.042760 (E_RNA) where: Base-Base interactions energy: -1829.974 where: short stacking energy: -804.457 Base-Backbone interact. energy: -3.092 local terms energy: -862.976876 where: bonds (distance) C4'-P energy: -155.977 bonds (distance) P-C4' energy: -162.257 flat angles C4'-P-C4' energy: -187.631 flat angles P-C4'-P energy: -127.114 tors. eta vs tors. theta energy: -229.998 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2663.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.904212 (E_RNA) where: Base-Base interactions energy: -1835.758 where: short stacking energy: -814.749 Base-Backbone interact. energy: -4.090 local terms energy: -826.055874 where: bonds (distance) C4'-P energy: -135.640 bonds (distance) P-C4' energy: -154.784 flat angles C4'-P-C4' energy: -181.926 flat angles P-C4'-P energy: -124.669 tors. eta vs tors. theta energy: -229.037 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2548.192440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.192440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.742387 (E_RNA) where: Base-Base interactions energy: -1773.387 where: short stacking energy: -733.984 Base-Backbone interact. energy: 3.226 local terms energy: -784.581038 where: bonds (distance) C4'-P energy: -159.240 bonds (distance) P-C4' energy: -140.021 flat angles C4'-P-C4' energy: -183.272 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -209.820 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. 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: -2423.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.967624 (E_RNA) where: Base-Base interactions energy: -1651.076 where: short stacking energy: -672.752 Base-Backbone interact. energy: 1.806 local terms energy: -776.697073 where: bonds (distance) C4'-P energy: -160.458 bonds (distance) P-C4' energy: -149.351 flat angles C4'-P-C4' energy: -171.419 flat angles P-C4'-P energy: -105.924 tors. eta vs tors. theta energy: -189.545 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2323.347480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.347480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.951165 (E_RNA) where: Base-Base interactions energy: -1580.223 where: short stacking energy: -664.989 Base-Backbone interact. energy: -1.097 local terms energy: -747.631942 where: bonds (distance) C4'-P energy: -124.776 bonds (distance) P-C4' energy: -149.685 flat angles C4'-P-C4' energy: -170.521 flat angles P-C4'-P energy: -105.458 tors. eta vs tors. theta energy: -197.192 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2183.400746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.400746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.104678 (E_RNA) where: Base-Base interactions energy: -1516.686 where: short stacking energy: -622.563 Base-Backbone interact. energy: -0.782 local terms energy: -667.636659 where: bonds (distance) C4'-P energy: -131.047 bonds (distance) P-C4' energy: -136.964 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -91.198 tors. eta vs tors. theta energy: -151.321 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2104.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.423240 (E_RNA) where: Base-Base interactions energy: -1440.580 where: short stacking energy: -614.653 Base-Backbone interact. energy: -2.945 local terms energy: -665.898108 where: bonds (distance) C4'-P energy: -145.987 bonds (distance) P-C4' energy: -132.285 flat angles C4'-P-C4' energy: -155.552 flat angles P-C4'-P energy: -67.724 tors. eta vs tors. theta energy: -164.351 Dist. restrs. and SS energy: 4.620 (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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1951.754507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.754507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.928933 (E_RNA) where: Base-Base interactions energy: -1374.365 where: short stacking energy: -559.949 Base-Backbone interact. energy: -2.560 local terms energy: -593.003442 where: bonds (distance) C4'-P energy: -111.567 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -129.622 flat angles P-C4'-P energy: -93.905 tors. eta vs tors. theta energy: -130.242 Dist. restrs. and SS energy: 18.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -3003.571538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.571538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.399417 (E_RNA) where: Base-Base interactions energy: -2074.352 where: short stacking energy: -885.890 Base-Backbone interact. energy: -0.795 local terms energy: -931.251796 where: bonds (distance) C4'-P energy: -170.369 bonds (distance) P-C4' energy: -175.719 flat angles C4'-P-C4' energy: -187.561 flat angles P-C4'-P energy: -131.952 tors. eta vs tors. theta energy: -265.651 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2801.673596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.673596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.615626 (E_RNA) where: Base-Base interactions energy: -1901.199 where: short stacking energy: -833.836 Base-Backbone interact. energy: -4.609 local terms energy: -898.807327 where: bonds (distance) C4'-P energy: -169.607 bonds (distance) P-C4' energy: -167.716 flat angles C4'-P-C4' energy: -187.169 flat angles P-C4'-P energy: -129.270 tors. eta vs tors. theta energy: -245.045 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2746.010891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.010891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.417537 (E_RNA) where: Base-Base interactions energy: -1885.826 where: short stacking energy: -837.473 Base-Backbone interact. energy: -1.110 local terms energy: -862.480750 where: bonds (distance) C4'-P energy: -148.388 bonds (distance) P-C4' energy: -153.854 flat angles C4'-P-C4' energy: -187.838 flat angles P-C4'-P energy: -137.531 tors. eta vs tors. theta energy: -234.871 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2626.760548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.760548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.087340 (E_RNA) where: Base-Base interactions energy: -1798.752 where: short stacking energy: -751.813 Base-Backbone interact. energy: -9.672 local terms energy: -824.663200 where: bonds (distance) C4'-P energy: -166.983 bonds (distance) P-C4' energy: -152.427 flat angles C4'-P-C4' energy: -171.241 flat angles P-C4'-P energy: -117.371 tors. eta vs tors. theta energy: -216.642 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2519.623820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.623820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.488646 (E_RNA) where: Base-Base interactions energy: -1729.265 where: short stacking energy: -728.004 Base-Backbone interact. energy: 0.542 local terms energy: -798.765292 where: bonds (distance) C4'-P energy: -147.107 bonds (distance) P-C4' energy: -152.542 flat angles C4'-P-C4' energy: -159.118 flat angles P-C4'-P energy: -119.387 tors. eta vs tors. theta energy: -220.612 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2395.300296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.300296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.277860 (E_RNA) where: Base-Base interactions energy: -1645.468 where: short stacking energy: -677.033 Base-Backbone interact. energy: -3.313 local terms energy: -752.497080 where: bonds (distance) C4'-P energy: -154.443 bonds (distance) P-C4' energy: -133.700 flat angles C4'-P-C4' energy: -163.396 flat angles P-C4'-P energy: -105.734 tors. eta vs tors. theta energy: -195.225 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2294.163237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.163237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.852819 (E_RNA) where: Base-Base interactions energy: -1539.809 where: short stacking energy: -634.405 Base-Backbone interact. energy: -2.992 local terms energy: -760.052043 where: bonds (distance) C4'-P energy: -132.916 bonds (distance) P-C4' energy: -171.699 flat angles C4'-P-C4' energy: -161.635 flat angles P-C4'-P energy: -94.908 tors. eta vs tors. theta energy: -198.895 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2212.659727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.659727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.640227 (E_RNA) where: Base-Base interactions energy: -1506.494 where: short stacking energy: -621.350 Base-Backbone interact. energy: -2.847 local terms energy: -708.299287 where: bonds (distance) C4'-P energy: -138.702 bonds (distance) P-C4' energy: -138.596 flat angles C4'-P-C4' energy: -170.301 flat angles P-C4'-P energy: -88.331 tors. eta vs tors. theta energy: -172.370 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2040.175705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.175705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.157682 (E_RNA) where: Base-Base interactions energy: -1396.924 where: short stacking energy: -571.036 Base-Backbone interact. energy: 0.381 local terms energy: -652.614043 where: bonds (distance) C4'-P energy: -125.274 bonds (distance) P-C4' energy: -155.009 flat angles C4'-P-C4' energy: -150.921 flat angles P-C4'-P energy: -90.924 tors. eta vs tors. theta energy: -130.487 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1984.569984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.569984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.327487 (E_RNA) where: Base-Base interactions energy: -1377.520 where: short stacking energy: -561.892 Base-Backbone interact. energy: -0.144 local terms energy: -622.664217 where: bonds (distance) C4'-P energy: -126.435 bonds (distance) P-C4' energy: -134.651 flat angles C4'-P-C4' energy: -138.455 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -154.644 Dist. restrs. and SS energy: 15.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -3020.519037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.519037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.442577 (E_RNA) where: Base-Base interactions energy: -2079.685 where: short stacking energy: -907.404 Base-Backbone interact. energy: -1.689 local terms energy: -942.069436 where: bonds (distance) C4'-P energy: -166.131 bonds (distance) P-C4' energy: -175.729 flat angles C4'-P-C4' energy: -199.752 flat angles P-C4'-P energy: -127.443 tors. eta vs tors. theta energy: -273.016 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2815.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.114744 (E_RNA) where: Base-Base interactions energy: -1916.794 where: short stacking energy: -837.862 Base-Backbone interact. energy: -5.003 local terms energy: -897.318285 where: bonds (distance) C4'-P energy: -148.325 bonds (distance) P-C4' energy: -179.382 flat angles C4'-P-C4' energy: -187.403 flat angles P-C4'-P energy: -130.329 tors. eta vs tors. theta energy: -251.879 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2759.033046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.033046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.391924 (E_RNA) where: Base-Base interactions energy: -1891.557 where: short stacking energy: -848.679 Base-Backbone interact. energy: -2.717 local terms energy: -867.117879 where: bonds (distance) C4'-P energy: -154.628 bonds (distance) P-C4' energy: -147.953 flat angles C4'-P-C4' energy: -188.496 flat angles P-C4'-P energy: -132.196 tors. eta vs tors. theta energy: -243.844 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2618.517893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.517893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.379912 (E_RNA) where: Base-Base interactions energy: -1799.914 where: short stacking energy: -777.171 Base-Backbone interact. energy: -0.312 local terms energy: -823.153505 where: bonds (distance) C4'-P energy: -144.276 bonds (distance) P-C4' energy: -169.789 flat angles C4'-P-C4' energy: -177.929 flat angles P-C4'-P energy: -123.229 tors. eta vs tors. theta energy: -207.931 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2568.524643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.524643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.441792 (E_RNA) where: Base-Base interactions energy: -1768.472 where: short stacking energy: -728.405 Base-Backbone interact. energy: -2.113 local terms energy: -802.857500 where: bonds (distance) C4'-P energy: -138.783 bonds (distance) P-C4' energy: -150.244 flat angles C4'-P-C4' energy: -176.325 flat angles P-C4'-P energy: -116.618 tors. eta vs tors. theta energy: -220.888 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2420.464226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.464226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.587989 (E_RNA) where: Base-Base interactions energy: -1634.356 where: short stacking energy: -667.502 Base-Backbone interact. energy: -0.794 local terms energy: -792.437993 where: bonds (distance) C4'-P energy: -140.477 bonds (distance) P-C4' energy: -168.413 flat angles C4'-P-C4' energy: -155.021 flat angles P-C4'-P energy: -129.216 tors. eta vs tors. theta energy: -199.311 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2346.203197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.203197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.375620 (E_RNA) where: Base-Base interactions energy: -1624.626 where: short stacking energy: -658.182 Base-Backbone interact. energy: 1.233 local terms energy: -727.982836 where: bonds (distance) C4'-P energy: -156.646 bonds (distance) P-C4' energy: -155.109 flat angles C4'-P-C4' energy: -149.623 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -180.655 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2196.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.784527 (E_RNA) where: Base-Base interactions energy: -1501.617 where: short stacking energy: -621.503 Base-Backbone interact. energy: -0.678 local terms energy: -700.489836 where: bonds (distance) C4'-P energy: -135.699 bonds (distance) P-C4' energy: -157.288 flat angles C4'-P-C4' energy: -146.710 flat angles P-C4'-P energy: -91.354 tors. eta vs tors. theta energy: -169.439 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2015.908682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.725907 (E_RNA) where: Base-Base interactions energy: -1422.784 where: short stacking energy: -576.732 Base-Backbone interact. energy: 3.990 local terms energy: -609.931212 where: bonds (distance) C4'-P energy: -118.921 bonds (distance) P-C4' energy: -128.053 flat angles C4'-P-C4' energy: -136.581 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -138.680 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1947.192594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.192594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.883319 (E_RNA) where: Base-Base interactions energy: -1357.389 where: short stacking energy: -561.554 Base-Backbone interact. energy: -0.332 local terms energy: -620.162429 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -133.136 flat angles C4'-P-C4' energy: -157.712 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -133.560 Dist. restrs. and SS energy: 30.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2981.793193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.716383 (E_RNA) where: Base-Base interactions energy: -2033.072 where: short stacking energy: -862.301 Base-Backbone interact. energy: -2.262 local terms energy: -949.382886 where: bonds (distance) C4'-P energy: -171.138 bonds (distance) P-C4' energy: -177.640 flat angles C4'-P-C4' energy: -203.814 flat angles P-C4'-P energy: -126.770 tors. eta vs tors. theta energy: -270.022 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2824.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.769040 (E_RNA) where: Base-Base interactions energy: -1934.938 where: short stacking energy: -872.354 Base-Backbone interact. energy: 1.137 local terms energy: -891.967673 where: bonds (distance) C4'-P energy: -156.803 bonds (distance) P-C4' energy: -160.187 flat angles C4'-P-C4' energy: -191.927 flat angles P-C4'-P energy: -128.594 tors. eta vs tors. theta energy: -254.456 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2803.041328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.041328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.776067 (E_RNA) where: Base-Base interactions energy: -1915.767 where: short stacking energy: -821.297 Base-Backbone interact. energy: -3.049 local terms energy: -886.959944 where: bonds (distance) C4'-P energy: -166.091 bonds (distance) P-C4' energy: -178.608 flat angles C4'-P-C4' energy: -179.412 flat angles P-C4'-P energy: -121.576 tors. eta vs tors. theta energy: -241.273 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2578.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.516262 (E_RNA) where: Base-Base interactions energy: -1756.092 where: short stacking energy: -708.641 Base-Backbone interact. energy: -1.426 local terms energy: -823.998043 where: bonds (distance) C4'-P energy: -149.418 bonds (distance) P-C4' energy: -162.995 flat angles C4'-P-C4' energy: -178.735 flat angles P-C4'-P energy: -126.697 tors. eta vs tors. theta energy: -206.153 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2551.429812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.429812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.272713 (E_RNA) where: Base-Base interactions energy: -1736.545 where: short stacking energy: -764.123 Base-Backbone interact. energy: -3.012 local terms energy: -816.715340 where: bonds (distance) C4'-P energy: -156.751 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -174.976 flat angles P-C4'-P energy: -111.631 tors. eta vs tors. theta energy: -220.208 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2368.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.459433 (E_RNA) where: Base-Base interactions energy: -1637.657 where: short stacking energy: -663.066 Base-Backbone interact. energy: -0.296 local terms energy: -735.506393 where: bonds (distance) C4'-P energy: -141.546 bonds (distance) P-C4' energy: -127.734 flat angles C4'-P-C4' energy: -164.630 flat angles P-C4'-P energy: -119.756 tors. eta vs tors. theta energy: -181.840 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2339.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.427873 (E_RNA) where: Base-Base interactions energy: -1604.694 where: short stacking energy: -668.449 Base-Backbone interact. energy: -1.508 local terms energy: -738.226299 where: bonds (distance) C4'-P energy: -145.449 bonds (distance) P-C4' energy: -148.556 flat angles C4'-P-C4' energy: -148.993 flat angles P-C4'-P energy: -108.779 tors. eta vs tors. theta energy: -186.450 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2249.806585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.806585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.610175 (E_RNA) where: Base-Base interactions energy: -1535.332 where: short stacking energy: -654.572 Base-Backbone interact. energy: -4.552 local terms energy: -716.726208 where: bonds (distance) C4'-P energy: -132.339 bonds (distance) P-C4' energy: -132.896 flat angles C4'-P-C4' energy: -167.889 flat angles P-C4'-P energy: -102.967 tors. eta vs tors. theta energy: -180.636 Dist. restrs. and SS energy: 6.804 (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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2093.631318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.631318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.192617 (E_RNA) where: Base-Base interactions energy: -1415.232 where: short stacking energy: -598.128 Base-Backbone interact. energy: -0.335 local terms energy: -682.625680 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -151.291 flat angles C4'-P-C4' energy: -148.932 flat angles P-C4'-P energy: -93.747 tors. eta vs tors. theta energy: -152.945 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1873.648996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.293027 (E_RNA) where: Base-Base interactions energy: -1265.025 where: short stacking energy: -515.008 Base-Backbone interact. energy: -0.352 local terms energy: -629.915970 where: bonds (distance) C4'-P energy: -141.263 bonds (distance) P-C4' energy: -146.892 flat angles C4'-P-C4' energy: -137.289 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -137.946 Dist. restrs. and SS energy: 21.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -3042.565036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.565036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.758736 (E_RNA) where: Base-Base interactions energy: -2100.258 where: short stacking energy: -927.403 Base-Backbone interact. energy: -5.021 local terms energy: -940.479332 where: bonds (distance) C4'-P energy: -168.857 bonds (distance) P-C4' energy: -168.873 flat angles C4'-P-C4' energy: -195.887 flat angles P-C4'-P energy: -134.132 tors. eta vs tors. theta energy: -272.730 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2794.132383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.132383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.393629 (E_RNA) where: Base-Base interactions energy: -1888.502 where: short stacking energy: -841.064 Base-Backbone interact. energy: -1.022 local terms energy: -907.869547 where: bonds (distance) C4'-P energy: -177.201 bonds (distance) P-C4' energy: -171.111 flat angles C4'-P-C4' energy: -192.666 flat angles P-C4'-P energy: -119.918 tors. eta vs tors. theta energy: -246.974 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2783.628599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.628599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.245558 (E_RNA) where: Base-Base interactions energy: -1909.079 where: short stacking energy: -837.176 Base-Backbone interact. energy: 1.145 local terms energy: -880.311022 where: bonds (distance) C4'-P energy: -150.404 bonds (distance) P-C4' energy: -174.001 flat angles C4'-P-C4' energy: -175.027 flat angles P-C4'-P energy: -131.833 tors. eta vs tors. theta energy: -249.046 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2585.773859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.773859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.503645 (E_RNA) where: Base-Base interactions energy: -1775.374 where: short stacking energy: -740.958 Base-Backbone interact. energy: -3.846 local terms energy: -811.284158 where: bonds (distance) C4'-P energy: -147.526 bonds (distance) P-C4' energy: -153.738 flat angles C4'-P-C4' energy: -185.551 flat angles P-C4'-P energy: -115.048 tors. eta vs tors. theta energy: -209.422 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2514.437210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.956236 (E_RNA) where: Base-Base interactions energy: -1714.406 where: short stacking energy: -733.960 Base-Backbone interact. energy: 3.806 local terms energy: -808.356990 where: bonds (distance) C4'-P energy: -149.614 bonds (distance) P-C4' energy: -158.435 flat angles C4'-P-C4' energy: -184.948 flat angles P-C4'-P energy: -118.988 tors. eta vs tors. theta energy: -196.372 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2403.431172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.431172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.725437 (E_RNA) where: Base-Base interactions energy: -1641.418 where: short stacking energy: -718.227 Base-Backbone interact. energy: -3.344 local terms energy: -763.962717 where: bonds (distance) C4'-P energy: -149.899 bonds (distance) P-C4' energy: -125.347 flat angles C4'-P-C4' energy: -169.775 flat angles P-C4'-P energy: -117.038 tors. eta vs tors. theta energy: -201.904 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2293.538381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.538381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.168198 (E_RNA) where: Base-Base interactions energy: -1527.720 where: short stacking energy: -634.357 Base-Backbone interact. energy: 0.260 local terms energy: -774.707614 where: bonds (distance) C4'-P energy: -160.792 bonds (distance) P-C4' energy: -160.555 flat angles C4'-P-C4' energy: -162.264 flat angles P-C4'-P energy: -103.998 tors. eta vs tors. theta energy: -187.098 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2248.737707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.737707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.521022 (E_RNA) where: Base-Base interactions energy: -1568.000 where: short stacking energy: -608.962 Base-Backbone interact. energy: -2.246 local terms energy: -684.275667 where: bonds (distance) C4'-P energy: -150.010 bonds (distance) P-C4' energy: -145.944 flat angles C4'-P-C4' energy: -129.113 flat angles P-C4'-P energy: -91.336 tors. eta vs tors. theta energy: -167.873 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2068.371767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.371767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.269342 (E_RNA) where: Base-Base interactions energy: -1403.460 where: short stacking energy: -580.063 Base-Backbone interact. energy: -1.420 local terms energy: -675.389907 where: bonds (distance) C4'-P energy: -141.289 bonds (distance) P-C4' energy: -143.167 flat angles C4'-P-C4' energy: -139.879 flat angles P-C4'-P energy: -105.780 tors. eta vs tors. theta energy: -145.275 Dist. restrs. and SS energy: 11.898 (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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1950.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.668802 (E_RNA) where: Base-Base interactions energy: -1321.981 where: short stacking energy: -519.182 Base-Backbone interact. energy: 1.887 local terms energy: -647.574822 where: bonds (distance) C4'-P energy: -144.206 bonds (distance) P-C4' energy: -114.101 flat angles C4'-P-C4' energy: -145.641 flat angles P-C4'-P energy: -97.398 tors. eta vs tors. theta energy: -146.228 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2999.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.090434 (E_RNA) where: Base-Base interactions energy: -2058.238 where: short stacking energy: -900.999 Base-Backbone interact. energy: -0.667 local terms energy: -943.185892 where: bonds (distance) C4'-P energy: -176.171 bonds (distance) P-C4' energy: -172.640 flat angles C4'-P-C4' energy: -200.363 flat angles P-C4'-P energy: -125.080 tors. eta vs tors. theta energy: -268.932 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2818.824676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.824676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.472005 (E_RNA) where: Base-Base interactions energy: -1929.513 where: short stacking energy: -848.623 Base-Backbone interact. energy: -3.631 local terms energy: -888.327720 where: bonds (distance) C4'-P energy: -165.255 bonds (distance) P-C4' energy: -146.458 flat angles C4'-P-C4' energy: -194.238 flat angles P-C4'-P energy: -128.562 tors. eta vs tors. theta energy: -253.815 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2774.624097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.578816 (E_RNA) where: Base-Base interactions energy: -1881.985 where: short stacking energy: -808.305 Base-Backbone interact. energy: -3.022 local terms energy: -891.571733 where: bonds (distance) C4'-P energy: -154.408 bonds (distance) P-C4' energy: -162.395 flat angles C4'-P-C4' energy: -192.781 flat angles P-C4'-P energy: -134.869 tors. eta vs tors. theta energy: -247.118 Dist. restrs. and SS energy: 1.955 (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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2594.588754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.588754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.945676 (E_RNA) where: Base-Base interactions energy: -1769.909 where: short stacking energy: -765.253 Base-Backbone interact. energy: 1.547 local terms energy: -830.583542 where: bonds (distance) C4'-P energy: -172.007 bonds (distance) P-C4' energy: -167.109 flat angles C4'-P-C4' energy: -168.736 flat angles P-C4'-P energy: -115.913 tors. eta vs tors. theta energy: -206.818 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2526.843071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.843071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.168161 (E_RNA) where: Base-Base interactions energy: -1717.239 where: short stacking energy: -739.414 Base-Backbone interact. energy: -3.954 local terms energy: -811.974900 where: bonds (distance) C4'-P energy: -146.676 bonds (distance) P-C4' energy: -154.598 flat angles C4'-P-C4' energy: -175.658 flat angles P-C4'-P energy: -119.794 tors. eta vs tors. theta energy: -215.248 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2377.454773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.344887 (E_RNA) where: Base-Base interactions energy: -1650.005 where: short stacking energy: -675.253 Base-Backbone interact. energy: 1.831 local terms energy: -733.170883 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -162.263 flat angles P-C4'-P energy: -107.374 tors. eta vs tors. theta energy: -189.613 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2270.193217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.193217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.021462 (E_RNA) where: Base-Base interactions energy: -1568.611 where: short stacking energy: -647.640 Base-Backbone interact. energy: -1.911 local terms energy: -705.499814 where: bonds (distance) C4'-P energy: -130.273 bonds (distance) P-C4' energy: -146.913 flat angles C4'-P-C4' energy: -161.534 flat angles P-C4'-P energy: -105.780 tors. eta vs tors. theta energy: -160.999 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2202.462044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.462044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.667182 (E_RNA) where: Base-Base interactions energy: -1507.859 where: short stacking energy: -600.850 Base-Backbone interact. energy: -5.979 local terms energy: -691.829320 where: bonds (distance) C4'-P energy: -129.703 bonds (distance) P-C4' energy: -142.605 flat angles C4'-P-C4' energy: -146.750 flat angles P-C4'-P energy: -106.699 tors. eta vs tors. theta energy: -166.072 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2073.149331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.149331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.783946 (E_RNA) where: Base-Base interactions energy: -1403.234 where: short stacking energy: -570.962 Base-Backbone interact. energy: 6.605 local terms energy: -689.155285 where: bonds (distance) C4'-P energy: -135.396 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -145.058 flat angles P-C4'-P energy: -103.022 tors. eta vs tors. theta energy: -164.234 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -2000.961574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.961574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.598237 (E_RNA) where: Base-Base interactions energy: -1405.649 where: short stacking energy: -545.341 Base-Backbone interact. energy: -4.005 local terms energy: -610.944200 where: bonds (distance) C4'-P energy: -134.975 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -139.535 flat angles P-C4'-P energy: -77.911 tors. eta vs tors. theta energy: -132.115 Dist. restrs. and SS energy: 19.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2976.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.014527 (E_RNA) where: Base-Base interactions energy: -2026.760 where: short stacking energy: -880.667 Base-Backbone interact. energy: -5.036 local terms energy: -947.218414 where: bonds (distance) C4'-P energy: -179.223 bonds (distance) P-C4' energy: -180.584 flat angles C4'-P-C4' energy: -209.087 flat angles P-C4'-P energy: -116.399 tors. eta vs tors. theta energy: -261.925 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2792.495234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.495234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.979947 (E_RNA) where: Base-Base interactions energy: -1914.610 where: short stacking energy: -857.327 Base-Backbone interact. energy: -0.961 local terms energy: -878.409644 where: bonds (distance) C4'-P energy: -159.775 bonds (distance) P-C4' energy: -172.225 flat angles C4'-P-C4' energy: -182.734 flat angles P-C4'-P energy: -103.162 tors. eta vs tors. theta energy: -260.514 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. 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: -2766.086520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.086520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.675643 (E_RNA) where: Base-Base interactions energy: -1868.991 where: short stacking energy: -800.203 Base-Backbone interact. energy: 1.681 local terms energy: -902.365634 where: bonds (distance) C4'-P energy: -163.229 bonds (distance) P-C4' energy: -184.718 flat angles C4'-P-C4' energy: -194.455 flat angles P-C4'-P energy: -122.188 tors. eta vs tors. theta energy: -237.776 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2599.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.651873 (E_RNA) where: Base-Base interactions energy: -1818.714 where: short stacking energy: -763.487 Base-Backbone interact. energy: -2.536 local terms energy: -781.401737 where: bonds (distance) C4'-P energy: -144.369 bonds (distance) P-C4' energy: -139.899 flat angles C4'-P-C4' energy: -182.905 flat angles P-C4'-P energy: -106.711 tors. eta vs tors. theta energy: -207.519 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2533.445427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.445427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.221030 (E_RNA) where: Base-Base interactions energy: -1740.726 where: short stacking energy: -724.863 Base-Backbone interact. energy: 7.504 local terms energy: -809.998854 where: bonds (distance) C4'-P energy: -151.651 bonds (distance) P-C4' energy: -151.558 flat angles C4'-P-C4' energy: -175.955 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -230.707 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. 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: -2410.407234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.407234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.029993 (E_RNA) where: Base-Base interactions energy: -1640.551 where: short stacking energy: -673.940 Base-Backbone interact. energy: -2.568 local terms energy: -770.911407 where: bonds (distance) C4'-P energy: -154.923 bonds (distance) P-C4' energy: -168.751 flat angles C4'-P-C4' energy: -149.983 flat angles P-C4'-P energy: -118.241 tors. eta vs tors. theta energy: -179.013 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2258.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.411483 (E_RNA) where: Base-Base interactions energy: -1581.592 where: short stacking energy: -627.435 Base-Backbone interact. energy: -1.456 local terms energy: -688.363836 where: bonds (distance) C4'-P energy: -134.057 bonds (distance) P-C4' energy: -145.771 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -108.134 tors. eta vs tors. theta energy: -160.100 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2236.794080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.794080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.702858 (E_RNA) where: Base-Base interactions energy: -1570.614 where: short stacking energy: -652.664 Base-Backbone interact. energy: 10.312 local terms energy: -680.400487 where: bonds (distance) C4'-P energy: -143.535 bonds (distance) P-C4' energy: -134.673 flat angles C4'-P-C4' energy: -142.487 flat angles P-C4'-P energy: -90.537 tors. eta vs tors. theta energy: -169.169 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2022.395401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.395401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.692272 (E_RNA) where: Base-Base interactions energy: -1376.267 where: short stacking energy: -557.448 Base-Backbone interact. energy: 2.383 local terms energy: -665.807933 where: bonds (distance) C4'-P energy: -126.403 bonds (distance) P-C4' energy: -132.583 flat angles C4'-P-C4' energy: -159.882 flat angles P-C4'-P energy: -103.484 tors. eta vs tors. theta energy: -143.456 Dist. restrs. and SS energy: 17.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1954.292503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.541418 (E_RNA) where: Base-Base interactions energy: -1354.581 where: short stacking energy: -538.857 Base-Backbone interact. energy: 2.948 local terms energy: -612.907961 where: bonds (distance) C4'-P energy: -104.511 bonds (distance) P-C4' energy: -172.904 flat angles C4'-P-C4' energy: -148.570 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -3035.467196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.467196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.839192 (E_RNA) where: Base-Base interactions energy: -2082.062 where: short stacking energy: -921.488 Base-Backbone interact. energy: -4.480 local terms energy: -952.297261 where: bonds (distance) C4'-P energy: -155.579 bonds (distance) P-C4' energy: -188.859 flat angles C4'-P-C4' energy: -192.415 flat angles P-C4'-P energy: -137.423 tors. eta vs tors. theta energy: -278.021 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2816.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.834904 (E_RNA) where: Base-Base interactions energy: -1924.943 where: short stacking energy: -828.160 Base-Backbone interact. energy: -4.511 local terms energy: -888.380638 where: bonds (distance) C4'-P energy: -172.951 bonds (distance) P-C4' energy: -158.688 flat angles C4'-P-C4' energy: -190.371 flat angles P-C4'-P energy: -117.189 tors. eta vs tors. theta energy: -249.182 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2746.989258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.989258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.966003 (E_RNA) where: Base-Base interactions energy: -1856.747 where: short stacking energy: -822.093 Base-Backbone interact. energy: -4.546 local terms energy: -888.673153 where: bonds (distance) C4'-P energy: -169.840 bonds (distance) P-C4' energy: -159.176 flat angles C4'-P-C4' energy: -177.828 flat angles P-C4'-P energy: -132.176 tors. eta vs tors. theta energy: -249.653 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2610.242682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.242682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.098172 (E_RNA) where: Base-Base interactions energy: -1801.777 where: short stacking energy: -766.316 Base-Backbone interact. energy: -2.948 local terms energy: -810.372609 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -168.564 flat angles C4'-P-C4' energy: -167.219 flat angles P-C4'-P energy: -110.237 tors. eta vs tors. theta energy: -224.188 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2496.754836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.754836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.120502 (E_RNA) where: Base-Base interactions energy: -1726.559 where: short stacking energy: -734.519 Base-Backbone interact. energy: 1.640 local terms energy: -775.201303 where: bonds (distance) C4'-P energy: -131.023 bonds (distance) P-C4' energy: -138.854 flat angles C4'-P-C4' energy: -183.965 flat angles P-C4'-P energy: -105.827 tors. eta vs tors. theta energy: -215.533 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2480.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.138877 (E_RNA) where: Base-Base interactions energy: -1698.086 where: short stacking energy: -710.728 Base-Backbone interact. energy: -0.879 local terms energy: -789.173342 where: bonds (distance) C4'-P energy: -137.242 bonds (distance) P-C4' energy: -164.728 flat angles C4'-P-C4' energy: -157.144 flat angles P-C4'-P energy: -114.899 tors. eta vs tors. theta energy: -215.161 Dist. restrs. and SS energy: 7.713 (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: 84 Temperature: 1.200000 Total energy: -2290.556956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.556956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.827198 (E_RNA) where: Base-Base interactions energy: -1543.130 where: short stacking energy: -677.138 Base-Backbone interact. energy: -4.389 local terms energy: -748.309079 where: bonds (distance) C4'-P energy: -150.816 bonds (distance) P-C4' energy: -157.646 flat angles C4'-P-C4' energy: -160.135 flat angles P-C4'-P energy: -102.990 tors. eta vs tors. theta energy: -176.721 Dist. restrs. and SS energy: 5.270 (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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2208.821313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.821313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.643357 (E_RNA) where: Base-Base interactions energy: -1520.545 where: short stacking energy: -623.422 Base-Backbone interact. energy: -2.438 local terms energy: -693.660908 where: bonds (distance) C4'-P energy: -136.695 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -164.299 flat angles P-C4'-P energy: -79.504 tors. eta vs tors. theta energy: -178.529 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2052.996062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.996062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.021859 (E_RNA) where: Base-Base interactions energy: -1381.938 where: short stacking energy: -557.802 Base-Backbone interact. energy: 0.516 local terms energy: -680.600579 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -145.318 flat angles C4'-P-C4' energy: -141.161 flat angles P-C4'-P energy: -109.342 tors. eta vs tors. theta energy: -165.323 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1961.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.027624 (E_RNA) where: Base-Base interactions energy: -1362.783 where: short stacking energy: -544.357 Base-Backbone interact. energy: 2.172 local terms energy: -613.415721 where: bonds (distance) C4'-P energy: -128.420 bonds (distance) P-C4' energy: -127.427 flat angles C4'-P-C4' energy: -139.418 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -134.371 Dist. restrs. and SS energy: 12.606 (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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2971.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.319710 (E_RNA) where: Base-Base interactions energy: -2035.005 where: short stacking energy: -896.860 Base-Backbone interact. energy: -2.498 local terms energy: -936.816601 where: bonds (distance) C4'-P energy: -166.067 bonds (distance) P-C4' energy: -171.774 flat angles C4'-P-C4' energy: -209.881 flat angles P-C4'-P energy: -125.861 tors. eta vs tors. theta energy: -263.233 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2841.727640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.727640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.547784 (E_RNA) where: Base-Base interactions energy: -1938.181 where: short stacking energy: -843.183 Base-Backbone interact. energy: -6.295 local terms energy: -901.072138 where: bonds (distance) C4'-P energy: -151.100 bonds (distance) P-C4' energy: -162.195 flat angles C4'-P-C4' energy: -203.037 flat angles P-C4'-P energy: -134.214 tors. eta vs tors. theta energy: -250.527 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2741.804387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.804387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.729293 (E_RNA) where: Base-Base interactions energy: -1869.865 where: short stacking energy: -832.185 Base-Backbone interact. energy: -1.622 local terms energy: -874.241849 where: bonds (distance) C4'-P energy: -150.062 bonds (distance) P-C4' energy: -153.298 flat angles C4'-P-C4' energy: -190.932 flat angles P-C4'-P energy: -127.270 tors. eta vs tors. theta energy: -252.680 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2587.653211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.653211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.675412 (E_RNA) where: Base-Base interactions energy: -1764.955 where: short stacking energy: -752.796 Base-Backbone interact. energy: -3.008 local terms energy: -824.712214 where: bonds (distance) C4'-P energy: -155.302 bonds (distance) P-C4' energy: -154.500 flat angles C4'-P-C4' energy: -187.804 flat angles P-C4'-P energy: -112.636 tors. eta vs tors. theta energy: -214.471 Dist. restrs. and SS energy: 5.022 (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: 85 Temperature: 1.100000 Total energy: -2553.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.298462 (E_RNA) where: Base-Base interactions energy: -1755.513 where: short stacking energy: -712.361 Base-Backbone interact. energy: -5.974 local terms energy: -795.811245 where: bonds (distance) C4'-P energy: -153.696 bonds (distance) P-C4' energy: -164.036 flat angles C4'-P-C4' energy: -165.972 flat angles P-C4'-P energy: -110.593 tors. eta vs tors. theta energy: -201.515 Dist. restrs. and SS energy: 3.757 (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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2476.595778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.595778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.189879 (E_RNA) where: Base-Base interactions energy: -1663.029 where: short stacking energy: -694.128 Base-Backbone interact. energy: -2.419 local terms energy: -817.741623 where: bonds (distance) C4'-P energy: -149.630 bonds (distance) P-C4' energy: -138.996 flat angles C4'-P-C4' energy: -185.654 flat angles P-C4'-P energy: -131.408 tors. eta vs tors. theta energy: -212.054 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2216.699239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.699239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.888536 (E_RNA) where: Base-Base interactions energy: -1502.039 where: short stacking energy: -618.857 Base-Backbone interact. energy: 2.912 local terms energy: -719.762026 where: bonds (distance) C4'-P energy: -157.665 bonds (distance) P-C4' energy: -144.376 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -110.018 tors. eta vs tors. theta energy: -158.835 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2187.007244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.276114 (E_RNA) where: Base-Base interactions energy: -1517.784 where: short stacking energy: -637.382 Base-Backbone interact. energy: 3.109 local terms energy: -676.600910 where: bonds (distance) C4'-P energy: -123.481 bonds (distance) P-C4' energy: -140.538 flat angles C4'-P-C4' energy: -148.651 flat angles P-C4'-P energy: -90.858 tors. eta vs tors. theta energy: -173.073 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2062.539978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.817691 (E_RNA) where: Base-Base interactions energy: -1435.268 where: short stacking energy: -593.602 Base-Backbone interact. energy: 0.759 local terms energy: -639.308961 where: bonds (distance) C4'-P energy: -113.593 bonds (distance) P-C4' energy: -143.898 flat angles C4'-P-C4' energy: -143.662 flat angles P-C4'-P energy: -83.659 tors. eta vs tors. theta energy: -154.496 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1951.918915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.918915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.413729 (E_RNA) where: Base-Base interactions energy: -1359.482 where: short stacking energy: -564.395 Base-Backbone interact. energy: 2.827 local terms energy: -606.759059 where: bonds (distance) C4'-P energy: -114.743 bonds (distance) P-C4' energy: -110.673 flat angles C4'-P-C4' energy: -149.241 flat angles P-C4'-P energy: -87.798 tors. eta vs tors. theta energy: -144.305 Dist. restrs. and SS energy: 11.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2970.221198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.221198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.201239 (E_RNA) where: Base-Base interactions energy: -2029.179 where: short stacking energy: -879.565 Base-Backbone interact. energy: -3.108 local terms energy: -939.913950 where: bonds (distance) C4'-P energy: -157.069 bonds (distance) P-C4' energy: -182.368 flat angles C4'-P-C4' energy: -190.633 flat angles P-C4'-P energy: -144.316 tors. eta vs tors. theta energy: -265.529 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2842.516450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.516450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.333037 (E_RNA) where: Base-Base interactions energy: -1914.324 where: short stacking energy: -844.501 Base-Backbone interact. energy: -1.459 local terms energy: -929.550515 where: bonds (distance) C4'-P energy: -175.717 bonds (distance) P-C4' energy: -173.263 flat angles C4'-P-C4' energy: -192.234 flat angles P-C4'-P energy: -138.996 tors. eta vs tors. theta energy: -249.340 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: 86 Temperature: 1.000000 Total energy: -2780.334742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.334742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.552024 (E_RNA) where: Base-Base interactions energy: -1908.344 where: short stacking energy: -815.618 Base-Backbone interact. energy: -5.481 local terms energy: -870.726908 where: bonds (distance) C4'-P energy: -145.414 bonds (distance) P-C4' energy: -151.284 flat angles C4'-P-C4' energy: -188.031 flat angles P-C4'-P energy: -134.640 tors. eta vs tors. theta energy: -251.358 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2609.300509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.300509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.640281 (E_RNA) where: Base-Base interactions energy: -1779.303 where: short stacking energy: -780.415 Base-Backbone interact. energy: -3.104 local terms energy: -830.233061 where: bonds (distance) C4'-P energy: -144.588 bonds (distance) P-C4' energy: -166.023 flat angles C4'-P-C4' energy: -177.233 flat angles P-C4'-P energy: -124.651 tors. eta vs tors. theta energy: -217.738 Dist. restrs. and SS energy: 3.340 (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: 86 Temperature: 1.100000 Total energy: -2524.499222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.499222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.020580 (E_RNA) where: Base-Base interactions energy: -1727.001 where: short stacking energy: -694.470 Base-Backbone interact. energy: -1.648 local terms energy: -799.372012 where: bonds (distance) C4'-P energy: -167.191 bonds (distance) P-C4' energy: -162.888 flat angles C4'-P-C4' energy: -169.815 flat angles P-C4'-P energy: -93.783 tors. eta vs tors. theta energy: -205.696 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2434.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.012142 (E_RNA) where: Base-Base interactions energy: -1665.931 where: short stacking energy: -692.528 Base-Backbone interact. energy: -1.666 local terms energy: -774.414478 where: bonds (distance) C4'-P energy: -151.563 bonds (distance) P-C4' energy: -146.378 flat angles C4'-P-C4' energy: -172.264 flat angles P-C4'-P energy: -109.565 tors. eta vs tors. theta energy: -194.645 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2312.008480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.008480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.910255 (E_RNA) where: Base-Base interactions energy: -1574.643 where: short stacking energy: -659.081 Base-Backbone interact. energy: -3.049 local terms energy: -738.218343 where: bonds (distance) C4'-P energy: -151.465 bonds (distance) P-C4' energy: -146.970 flat angles C4'-P-C4' energy: -160.298 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -182.854 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2172.158518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.158518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.126167 (E_RNA) where: Base-Base interactions energy: -1471.823 where: short stacking energy: -577.877 Base-Backbone interact. energy: -3.813 local terms energy: -699.489887 where: bonds (distance) C4'-P energy: -145.654 bonds (distance) P-C4' energy: -147.187 flat angles C4'-P-C4' energy: -157.986 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -157.584 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2096.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.678407 (E_RNA) where: Base-Base interactions energy: -1414.427 where: short stacking energy: -606.234 Base-Backbone interact. energy: -3.625 local terms energy: -692.625987 where: bonds (distance) C4'-P energy: -144.524 bonds (distance) P-C4' energy: -131.584 flat angles C4'-P-C4' energy: -139.831 flat angles P-C4'-P energy: -117.251 tors. eta vs tors. theta energy: -159.436 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1971.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.998753 (E_RNA) where: Base-Base interactions energy: -1348.567 where: short stacking energy: -563.139 Base-Backbone interact. energy: 0.066 local terms energy: -631.497918 where: bonds (distance) C4'-P energy: -133.044 bonds (distance) P-C4' energy: -136.461 flat angles C4'-P-C4' energy: -131.732 flat angles P-C4'-P energy: -80.192 tors. eta vs tors. theta energy: -150.069 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2985.794245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.794245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.760856 (E_RNA) where: Base-Base interactions energy: -2060.712 where: short stacking energy: -889.890 Base-Backbone interact. energy: 0.747 local terms energy: -929.795966 where: bonds (distance) C4'-P energy: -165.958 bonds (distance) P-C4' energy: -162.682 flat angles C4'-P-C4' energy: -207.218 flat angles P-C4'-P energy: -129.495 tors. eta vs tors. theta energy: -264.444 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2841.101366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.101366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.296067 (E_RNA) where: Base-Base interactions energy: -1936.067 where: short stacking energy: -847.618 Base-Backbone interact. energy: -4.739 local terms energy: -902.489499 where: bonds (distance) C4'-P energy: -154.679 bonds (distance) P-C4' energy: -162.584 flat angles C4'-P-C4' energy: -195.533 flat angles P-C4'-P energy: -133.591 tors. eta vs tors. theta energy: -256.102 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2759.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.818519 (E_RNA) where: Base-Base interactions energy: -1894.695 where: short stacking energy: -845.115 Base-Backbone interact. energy: -0.019 local terms energy: -870.105222 where: bonds (distance) C4'-P energy: -159.088 bonds (distance) P-C4' energy: -171.979 flat angles C4'-P-C4' energy: -174.058 flat angles P-C4'-P energy: -120.128 tors. eta vs tors. theta energy: -244.852 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2627.752392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.752392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.546591 (E_RNA) where: Base-Base interactions energy: -1785.004 where: short stacking energy: -775.895 Base-Backbone interact. energy: -3.651 local terms energy: -840.890738 where: bonds (distance) C4'-P energy: -161.752 bonds (distance) P-C4' energy: -160.985 flat angles C4'-P-C4' energy: -171.367 flat angles P-C4'-P energy: -112.467 tors. eta vs tors. theta energy: -234.320 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2510.048407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.048407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.378268 (E_RNA) where: Base-Base interactions energy: -1729.004 where: short stacking energy: -700.268 Base-Backbone interact. energy: 2.656 local terms energy: -789.030088 where: bonds (distance) C4'-P energy: -155.174 bonds (distance) P-C4' energy: -147.210 flat angles C4'-P-C4' energy: -167.075 flat angles P-C4'-P energy: -107.518 tors. eta vs tors. theta energy: -212.054 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2486.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.465083 (E_RNA) where: Base-Base interactions energy: -1673.842 where: short stacking energy: -702.628 Base-Backbone interact. energy: -1.718 local terms energy: -818.905916 where: bonds (distance) C4'-P energy: -162.673 bonds (distance) P-C4' energy: -147.231 flat angles C4'-P-C4' energy: -174.196 flat angles P-C4'-P energy: -118.952 tors. eta vs tors. theta energy: -215.854 Dist. restrs. and SS energy: 7.611 (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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2339.360179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.360179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.861087 (E_RNA) where: Base-Base interactions energy: -1577.586 where: short stacking energy: -669.975 Base-Backbone interact. energy: -5.092 local terms energy: -761.183128 where: bonds (distance) C4'-P energy: -150.165 bonds (distance) P-C4' energy: -160.004 flat angles C4'-P-C4' energy: -169.695 flat angles P-C4'-P energy: -96.439 tors. eta vs tors. theta energy: -184.881 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2207.416758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.416758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.003647 (E_RNA) where: Base-Base interactions energy: -1536.552 where: short stacking energy: -618.755 Base-Backbone interact. energy: 3.827 local terms energy: -682.279202 where: bonds (distance) C4'-P energy: -129.797 bonds (distance) P-C4' energy: -128.078 flat angles C4'-P-C4' energy: -155.866 flat angles P-C4'-P energy: -99.995 tors. eta vs tors. theta energy: -168.543 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2026.033232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.033232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.880352 (E_RNA) where: Base-Base interactions energy: -1382.375 where: short stacking energy: -545.314 Base-Backbone interact. energy: 5.189 local terms energy: -659.694576 where: bonds (distance) C4'-P energy: -144.318 bonds (distance) P-C4' energy: -131.077 flat angles C4'-P-C4' energy: -152.349 flat angles P-C4'-P energy: -95.365 tors. eta vs tors. theta energy: -136.586 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1972.796433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.796433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.162619 (E_RNA) where: Base-Base interactions energy: -1357.519 where: short stacking energy: -566.336 Base-Backbone interact. energy: 3.611 local terms energy: -627.254940 where: bonds (distance) C4'-P energy: -127.037 bonds (distance) P-C4' energy: -143.678 flat angles C4'-P-C4' energy: -131.432 flat angles P-C4'-P energy: -94.755 tors. eta vs tors. theta energy: -130.354 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -3004.183867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.183867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.923175 (E_RNA) where: Base-Base interactions energy: -2049.162 where: short stacking energy: -873.406 Base-Backbone interact. energy: 6.887 local terms energy: -963.648476 where: bonds (distance) C4'-P energy: -172.600 bonds (distance) P-C4' energy: -175.300 flat angles C4'-P-C4' energy: -208.961 flat angles P-C4'-P energy: -143.807 tors. eta vs tors. theta energy: -262.979 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2851.516632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.516632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.916254 (E_RNA) where: Base-Base interactions energy: -1951.638 where: short stacking energy: -821.428 Base-Backbone interact. energy: -6.288 local terms energy: -897.989631 where: bonds (distance) C4'-P energy: -172.604 bonds (distance) P-C4' energy: -172.747 flat angles C4'-P-C4' energy: -183.311 flat angles P-C4'-P energy: -121.708 tors. eta vs tors. theta energy: -247.619 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2765.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.292517 (E_RNA) where: Base-Base interactions energy: -1893.139 where: short stacking energy: -823.873 Base-Backbone interact. energy: -4.036 local terms energy: -871.117957 where: bonds (distance) C4'-P energy: -149.686 bonds (distance) P-C4' energy: -162.442 flat angles C4'-P-C4' energy: -195.158 flat angles P-C4'-P energy: -120.093 tors. eta vs tors. theta energy: -243.740 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2646.854868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.854868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.216458 (E_RNA) where: Base-Base interactions energy: -1800.168 where: short stacking energy: -776.164 Base-Backbone interact. energy: -0.492 local terms energy: -849.557163 where: bonds (distance) C4'-P energy: -155.349 bonds (distance) P-C4' energy: -181.598 flat angles C4'-P-C4' energy: -168.032 flat angles P-C4'-P energy: -107.311 tors. eta vs tors. theta energy: -237.267 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2462.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.764842 (E_RNA) where: Base-Base interactions energy: -1695.250 where: short stacking energy: -694.694 Base-Backbone interact. energy: -1.825 local terms energy: -771.689805 where: bonds (distance) C4'-P energy: -137.703 bonds (distance) P-C4' energy: -152.047 flat angles C4'-P-C4' energy: -172.868 flat angles P-C4'-P energy: -114.180 tors. eta vs tors. theta energy: -194.891 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2423.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.386075 (E_RNA) where: Base-Base interactions energy: -1649.924 where: short stacking energy: -692.235 Base-Backbone interact. energy: -1.064 local terms energy: -781.398215 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -154.481 flat angles C4'-P-C4' energy: -177.069 flat angles P-C4'-P energy: -110.469 tors. eta vs tors. theta energy: -204.884 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2302.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.251812 (E_RNA) where: Base-Base interactions energy: -1556.430 where: short stacking energy: -635.017 Base-Backbone interact. energy: -4.434 local terms energy: -744.387608 where: bonds (distance) C4'-P energy: -131.948 bonds (distance) P-C4' energy: -139.521 flat angles C4'-P-C4' energy: -174.071 flat angles P-C4'-P energy: -112.912 tors. eta vs tors. theta energy: -185.935 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2173.953181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.953181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.936058 (E_RNA) where: Base-Base interactions energy: -1485.220 where: short stacking energy: -604.880 Base-Backbone interact. energy: -1.405 local terms energy: -691.311491 where: bonds (distance) C4'-P energy: -136.982 bonds (distance) P-C4' energy: -156.912 flat angles C4'-P-C4' energy: -156.299 flat angles P-C4'-P energy: -76.807 tors. eta vs tors. theta energy: -164.312 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2038.687051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.687051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.855800 (E_RNA) where: Base-Base interactions energy: -1393.513 where: short stacking energy: -549.182 Base-Backbone interact. energy: 0.365 local terms energy: -662.708419 where: bonds (distance) C4'-P energy: -139.615 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -155.605 flat angles P-C4'-P energy: -97.616 tors. eta vs tors. theta energy: -136.249 Dist. restrs. and SS energy: 17.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1990.152962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.152962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.582945 (E_RNA) where: Base-Base interactions energy: -1382.107 where: short stacking energy: -542.820 Base-Backbone interact. energy: -0.785 local terms energy: -620.690414 where: bonds (distance) C4'-P energy: -127.278 bonds (distance) P-C4' energy: -121.743 flat angles C4'-P-C4' energy: -156.962 flat angles P-C4'-P energy: -83.252 tors. eta vs tors. theta energy: -131.456 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2975.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.656959 (E_RNA) where: Base-Base interactions energy: -2053.702 where: short stacking energy: -848.299 Base-Backbone interact. energy: -2.323 local terms energy: -920.632039 where: bonds (distance) C4'-P energy: -159.588 bonds (distance) P-C4' energy: -165.679 flat angles C4'-P-C4' energy: -205.102 flat angles P-C4'-P energy: -134.357 tors. eta vs tors. theta energy: -255.906 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2842.557256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.557256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.198719 (E_RNA) where: Base-Base interactions energy: -1948.921 where: short stacking energy: -842.524 Base-Backbone interact. energy: -3.682 local terms energy: -891.595795 where: bonds (distance) C4'-P energy: -165.378 bonds (distance) P-C4' energy: -164.285 flat angles C4'-P-C4' energy: -185.122 flat angles P-C4'-P energy: -115.547 tors. eta vs tors. theta energy: -261.264 Dist. restrs. and SS energy: 1.641 (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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2787.077504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.077504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.114722 (E_RNA) where: Base-Base interactions energy: -1900.126 where: short stacking energy: -807.424 Base-Backbone interact. energy: -2.974 local terms energy: -888.014786 where: bonds (distance) C4'-P energy: -170.493 bonds (distance) P-C4' energy: -161.890 flat angles C4'-P-C4' energy: -183.093 flat angles P-C4'-P energy: -125.101 tors. eta vs tors. theta energy: -247.438 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2610.096372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.096372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.375934 (E_RNA) where: Base-Base interactions energy: -1775.747 where: short stacking energy: -786.396 Base-Backbone interact. energy: -0.169 local terms energy: -838.459989 where: bonds (distance) C4'-P energy: -170.127 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -185.805 flat angles P-C4'-P energy: -111.778 tors. eta vs tors. theta energy: -222.669 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2533.503674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.503674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.239620 (E_RNA) where: Base-Base interactions energy: -1714.190 where: short stacking energy: -725.457 Base-Backbone interact. energy: -0.025 local terms energy: -824.024206 where: bonds (distance) C4'-P energy: -140.374 bonds (distance) P-C4' energy: -162.871 flat angles C4'-P-C4' energy: -175.853 flat angles P-C4'-P energy: -121.639 tors. eta vs tors. theta energy: -223.286 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2412.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.526387 (E_RNA) where: Base-Base interactions energy: -1656.142 where: short stacking energy: -707.395 Base-Backbone interact. energy: 5.047 local terms energy: -772.431342 where: bonds (distance) C4'-P energy: -148.234 bonds (distance) P-C4' energy: -156.735 flat angles C4'-P-C4' energy: -171.024 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -197.866 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2275.254120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.147233 (E_RNA) where: Base-Base interactions energy: -1551.030 where: short stacking energy: -625.627 Base-Backbone interact. energy: -1.615 local terms energy: -726.502933 where: bonds (distance) C4'-P energy: -163.818 bonds (distance) P-C4' energy: -140.667 flat angles C4'-P-C4' energy: -155.873 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -163.613 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2155.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.682822 (E_RNA) where: Base-Base interactions energy: -1464.975 where: short stacking energy: -603.399 Base-Backbone interact. energy: -3.121 local terms energy: -692.587418 where: bonds (distance) C4'-P energy: -137.199 bonds (distance) P-C4' energy: -144.037 flat angles C4'-P-C4' energy: -168.238 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -154.789 Dist. restrs. and SS energy: 4.917 (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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2002.075491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.075491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.996622 (E_RNA) where: Base-Base interactions energy: -1341.189 where: short stacking energy: -553.973 Base-Backbone interact. energy: -3.620 local terms energy: -674.187316 where: bonds (distance) C4'-P energy: -131.053 bonds (distance) P-C4' energy: -145.394 flat angles C4'-P-C4' energy: -156.927 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -152.699 Dist. restrs. and SS energy: 16.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -2012.591724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.591724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.160993 (E_RNA) where: Base-Base interactions energy: -1373.410 where: short stacking energy: -557.431 Base-Backbone interact. energy: 1.691 local terms energy: -647.441842 where: bonds (distance) C4'-P energy: -126.679 bonds (distance) P-C4' energy: -140.953 flat angles C4'-P-C4' energy: -133.712 flat angles P-C4'-P energy: -106.533 tors. eta vs tors. theta energy: -139.565 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2994.845447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.845447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.293174 (E_RNA) where: Base-Base interactions energy: -2055.760 where: short stacking energy: -894.298 Base-Backbone interact. energy: -3.586 local terms energy: -937.947894 where: bonds (distance) C4'-P energy: -179.767 bonds (distance) P-C4' energy: -165.978 flat angles C4'-P-C4' energy: -197.879 flat angles P-C4'-P energy: -127.223 tors. eta vs tors. theta energy: -267.101 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2867.511337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.511337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.584793 (E_RNA) where: Base-Base interactions energy: -1973.572 where: short stacking energy: -861.546 Base-Backbone interact. energy: -3.975 local terms energy: -892.037202 where: bonds (distance) C4'-P energy: -149.751 bonds (distance) P-C4' energy: -165.967 flat angles C4'-P-C4' energy: -194.238 flat angles P-C4'-P energy: -128.059 tors. eta vs tors. theta energy: -254.021 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2753.843402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.843402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.750947 (E_RNA) where: Base-Base interactions energy: -1870.642 where: short stacking energy: -838.649 Base-Backbone interact. energy: -3.027 local terms energy: -882.081897 where: bonds (distance) C4'-P energy: -158.186 bonds (distance) P-C4' energy: -161.813 flat angles C4'-P-C4' energy: -188.072 flat angles P-C4'-P energy: -127.099 tors. eta vs tors. theta energy: -246.912 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2633.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.048442 (E_RNA) where: Base-Base interactions energy: -1799.011 where: short stacking energy: -774.429 Base-Backbone interact. energy: -2.297 local terms energy: -833.740134 where: bonds (distance) C4'-P energy: -146.449 bonds (distance) P-C4' energy: -171.974 flat angles C4'-P-C4' energy: -185.380 flat angles P-C4'-P energy: -108.587 tors. eta vs tors. theta energy: -221.351 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2534.516709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.516709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.282320 (E_RNA) where: Base-Base interactions energy: -1730.851 where: short stacking energy: -717.177 Base-Backbone interact. energy: -4.134 local terms energy: -805.296672 where: bonds (distance) C4'-P energy: -137.240 bonds (distance) P-C4' energy: -152.526 flat angles C4'-P-C4' energy: -181.326 flat angles P-C4'-P energy: -121.843 tors. eta vs tors. theta energy: -212.363 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2342.915113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.915113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.673981 (E_RNA) where: Base-Base interactions energy: -1609.343 where: short stacking energy: -686.453 Base-Backbone interact. energy: 10.022 local terms energy: -752.352410 where: bonds (distance) C4'-P energy: -149.696 bonds (distance) P-C4' energy: -156.020 flat angles C4'-P-C4' energy: -163.956 flat angles P-C4'-P energy: -100.269 tors. eta vs tors. theta energy: -182.411 Dist. restrs. and SS energy: 8.759 (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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2240.894335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.894335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.398973 (E_RNA) where: Base-Base interactions energy: -1533.080 where: short stacking energy: -640.026 Base-Backbone interact. energy: -2.891 local terms energy: -710.427900 where: bonds (distance) C4'-P energy: -134.161 bonds (distance) P-C4' energy: -128.668 flat angles C4'-P-C4' energy: -180.567 flat angles P-C4'-P energy: -100.809 tors. eta vs tors. theta energy: -166.224 Dist. restrs. and SS energy: 5.505 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2174.513466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.513466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.140774 (E_RNA) where: Base-Base interactions energy: -1505.561 where: short stacking energy: -623.281 Base-Backbone interact. energy: 0.914 local terms energy: -674.493930 where: bonds (distance) C4'-P energy: -149.965 bonds (distance) P-C4' energy: -144.304 flat angles C4'-P-C4' energy: -137.863 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -155.621 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2015.818605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.916916 (E_RNA) where: Base-Base interactions energy: -1375.018 where: short stacking energy: -591.276 Base-Backbone interact. energy: -1.214 local terms energy: -657.685351 where: bonds (distance) C4'-P energy: -122.064 bonds (distance) P-C4' energy: -128.729 flat angles C4'-P-C4' energy: -141.433 flat angles P-C4'-P energy: -104.180 tors. eta vs tors. theta energy: -161.279 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1983.738233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.648069 (E_RNA) where: Base-Base interactions energy: -1367.053 where: short stacking energy: -575.699 Base-Backbone interact. energy: -2.521 local terms energy: -622.073764 where: bonds (distance) C4'-P energy: -118.099 bonds (distance) P-C4' energy: -142.145 flat angles C4'-P-C4' energy: -138.512 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -140.989 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2994.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.421603 (E_RNA) where: Base-Base interactions energy: -2067.741 where: short stacking energy: -877.017 Base-Backbone interact. energy: -4.483 local terms energy: -924.197662 where: bonds (distance) C4'-P energy: -168.217 bonds (distance) P-C4' energy: -182.919 flat angles C4'-P-C4' energy: -192.269 flat angles P-C4'-P energy: -124.028 tors. eta vs tors. theta energy: -256.765 Dist. restrs. and SS energy: 1.518 (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: 91 Temperature: 0.950000 Total energy: -2857.270987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.270987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.519552 (E_RNA) where: Base-Base interactions energy: -1952.754 where: short stacking energy: -851.504 Base-Backbone interact. energy: -3.104 local terms energy: -903.662190 where: bonds (distance) C4'-P energy: -164.929 bonds (distance) P-C4' energy: -163.083 flat angles C4'-P-C4' energy: -189.753 flat angles P-C4'-P energy: -130.007 tors. eta vs tors. theta energy: -255.889 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2788.951131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.951131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.700133 (E_RNA) where: Base-Base interactions energy: -1914.175 where: short stacking energy: -835.563 Base-Backbone interact. energy: -0.007 local terms energy: -877.517636 where: bonds (distance) C4'-P energy: -152.600 bonds (distance) P-C4' energy: -162.261 flat angles C4'-P-C4' energy: -183.987 flat angles P-C4'-P energy: -126.843 tors. eta vs tors. theta energy: -251.826 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2636.122967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.122967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.915959 (E_RNA) where: Base-Base interactions energy: -1803.904 where: short stacking energy: -782.802 Base-Backbone interact. energy: -2.304 local terms energy: -832.707624 where: bonds (distance) C4'-P energy: -149.035 bonds (distance) P-C4' energy: -161.716 flat angles C4'-P-C4' energy: -168.806 flat angles P-C4'-P energy: -127.068 tors. eta vs tors. theta energy: -226.083 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2541.932682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.932682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.051471 (E_RNA) where: Base-Base interactions energy: -1761.755 where: short stacking energy: -742.351 Base-Backbone interact. energy: 1.573 local terms energy: -785.869093 where: bonds (distance) C4'-P energy: -147.337 bonds (distance) P-C4' energy: -129.221 flat angles C4'-P-C4' energy: -180.402 flat angles P-C4'-P energy: -122.482 tors. eta vs tors. theta energy: -206.427 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2382.896950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.896950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.645144 (E_RNA) where: Base-Base interactions energy: -1638.157 where: short stacking energy: -675.814 Base-Backbone interact. energy: 5.086 local terms energy: -756.574635 where: bonds (distance) C4'-P energy: -135.578 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -171.323 flat angles P-C4'-P energy: -118.512 tors. eta vs tors. theta energy: -190.724 Dist. restrs. and SS energy: 6.748 (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: 91 Temperature: 1.200000 Total energy: -2259.104490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.528253 (E_RNA) where: Base-Base interactions energy: -1562.746 where: short stacking energy: -643.463 Base-Backbone interact. energy: -2.131 local terms energy: -697.650980 where: bonds (distance) C4'-P energy: -149.005 bonds (distance) P-C4' energy: -118.311 flat angles C4'-P-C4' energy: -160.002 flat angles P-C4'-P energy: -104.580 tors. eta vs tors. theta energy: -165.753 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2200.812201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.812201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.036569 (E_RNA) where: Base-Base interactions energy: -1512.049 where: short stacking energy: -624.121 Base-Backbone interact. energy: -1.291 local terms energy: -690.696556 where: bonds (distance) C4'-P energy: -130.633 bonds (distance) P-C4' energy: -132.277 flat angles C4'-P-C4' energy: -162.429 flat angles P-C4'-P energy: -103.559 tors. eta vs tors. theta energy: -161.798 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2021.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.681503 (E_RNA) where: Base-Base interactions energy: -1391.214 where: short stacking energy: -568.499 Base-Backbone interact. energy: -3.266 local terms energy: -643.201236 where: bonds (distance) C4'-P energy: -119.633 bonds (distance) P-C4' energy: -142.371 flat angles C4'-P-C4' energy: -144.470 flat angles P-C4'-P energy: -89.626 tors. eta vs tors. theta energy: -147.101 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1973.268563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.268563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.249792 (E_RNA) where: Base-Base interactions energy: -1382.404 where: short stacking energy: -551.958 Base-Backbone interact. energy: 0.967 local terms energy: -599.812380 where: bonds (distance) C4'-P energy: -129.062 bonds (distance) P-C4' energy: -127.900 flat angles C4'-P-C4' energy: -141.562 flat angles P-C4'-P energy: -73.123 tors. eta vs tors. theta energy: -128.166 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2998.693485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.576174 (E_RNA) where: Base-Base interactions energy: -2057.477 where: short stacking energy: -876.407 Base-Backbone interact. energy: -0.306 local terms energy: -941.793992 where: bonds (distance) C4'-P energy: -155.136 bonds (distance) P-C4' energy: -178.814 flat angles C4'-P-C4' energy: -206.913 flat angles P-C4'-P energy: -137.701 tors. eta vs tors. theta energy: -263.230 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2841.434564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.434564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.533040 (E_RNA) where: Base-Base interactions energy: -1948.564 where: short stacking energy: -857.450 Base-Backbone interact. energy: -2.405 local terms energy: -894.563487 where: bonds (distance) C4'-P energy: -162.424 bonds (distance) P-C4' energy: -174.470 flat angles C4'-P-C4' energy: -190.806 flat angles P-C4'-P energy: -120.476 tors. eta vs tors. theta energy: -246.387 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2779.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.002267 (E_RNA) where: Base-Base interactions energy: -1874.456 where: short stacking energy: -824.202 Base-Backbone interact. energy: 1.217 local terms energy: -908.763662 where: bonds (distance) C4'-P energy: -159.355 bonds (distance) P-C4' energy: -174.375 flat angles C4'-P-C4' energy: -198.887 flat angles P-C4'-P energy: -124.999 tors. eta vs tors. theta energy: -251.147 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2639.986040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.986040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.095958 (E_RNA) where: Base-Base interactions energy: -1792.081 where: short stacking energy: -746.464 Base-Backbone interact. energy: 0.874 local terms energy: -851.888869 where: bonds (distance) C4'-P energy: -162.652 bonds (distance) P-C4' energy: -171.210 flat angles C4'-P-C4' energy: -170.995 flat angles P-C4'-P energy: -115.817 tors. eta vs tors. theta energy: -231.214 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2551.079065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.079065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.184398 (E_RNA) where: Base-Base interactions energy: -1760.163 where: short stacking energy: -726.996 Base-Backbone interact. energy: 1.197 local terms energy: -796.218062 where: bonds (distance) C4'-P energy: -149.539 bonds (distance) P-C4' energy: -143.864 flat angles C4'-P-C4' energy: -182.443 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -207.320 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2382.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.484894 (E_RNA) where: Base-Base interactions energy: -1637.948 where: short stacking energy: -650.260 Base-Backbone interact. energy: -3.644 local terms energy: -750.892827 where: bonds (distance) C4'-P energy: -146.912 bonds (distance) P-C4' energy: -165.903 flat angles C4'-P-C4' energy: -162.780 flat angles P-C4'-P energy: -101.215 tors. eta vs tors. theta energy: -174.083 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2257.789403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.789403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.492234 (E_RNA) where: Base-Base interactions energy: -1537.650 where: short stacking energy: -623.828 Base-Backbone interact. energy: -0.997 local terms energy: -723.845330 where: bonds (distance) C4'-P energy: -147.162 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -164.834 flat angles P-C4'-P energy: -94.038 tors. eta vs tors. theta energy: -172.689 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2194.899173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.899173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.601143 (E_RNA) where: Base-Base interactions energy: -1498.410 where: short stacking energy: -642.205 Base-Backbone interact. energy: 3.681 local terms energy: -703.873119 where: bonds (distance) C4'-P energy: -138.743 bonds (distance) P-C4' energy: -131.220 flat angles C4'-P-C4' energy: -167.164 flat angles P-C4'-P energy: -92.884 tors. eta vs tors. theta energy: -173.863 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2038.076380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.076380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.948221 (E_RNA) where: Base-Base interactions energy: -1387.553 where: short stacking energy: -571.338 Base-Backbone interact. energy: 2.312 local terms energy: -665.707113 where: bonds (distance) C4'-P energy: -153.191 bonds (distance) P-C4' energy: -134.589 flat angles C4'-P-C4' energy: -141.478 flat angles P-C4'-P energy: -83.754 tors. eta vs tors. theta energy: -152.696 Dist. restrs. and SS energy: 12.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1915.033617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.033617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.474920 (E_RNA) where: Base-Base interactions energy: -1338.557 where: short stacking energy: -545.200 Base-Backbone interact. energy: 0.266 local terms energy: -591.184400 where: bonds (distance) C4'-P energy: -108.221 bonds (distance) P-C4' energy: -104.729 flat angles C4'-P-C4' energy: -160.862 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -136.490 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2965.815266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.815266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.633741 (E_RNA) where: Base-Base interactions energy: -2045.031 where: short stacking energy: -846.800 Base-Backbone interact. energy: -3.022 local terms energy: -919.581406 where: bonds (distance) C4'-P energy: -166.108 bonds (distance) P-C4' energy: -174.292 flat angles C4'-P-C4' energy: -191.758 flat angles P-C4'-P energy: -127.908 tors. eta vs tors. theta energy: -259.515 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2853.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.587759 (E_RNA) where: Base-Base interactions energy: -1956.373 where: short stacking energy: -857.180 Base-Backbone interact. energy: 0.024 local terms energy: -902.238591 where: bonds (distance) C4'-P energy: -165.726 bonds (distance) P-C4' energy: -174.374 flat angles C4'-P-C4' energy: -187.793 flat angles P-C4'-P energy: -128.843 tors. eta vs tors. theta energy: -245.502 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2774.180695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.180695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.844850 (E_RNA) where: Base-Base interactions energy: -1906.510 where: short stacking energy: -833.315 Base-Backbone interact. energy: -1.022 local terms energy: -869.313446 where: bonds (distance) C4'-P energy: -153.126 bonds (distance) P-C4' energy: -179.693 flat angles C4'-P-C4' energy: -169.571 flat angles P-C4'-P energy: -122.543 tors. eta vs tors. theta energy: -244.380 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2666.735720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.735720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.306660 (E_RNA) where: Base-Base interactions energy: -1847.311 where: short stacking energy: -765.327 Base-Backbone interact. energy: -0.357 local terms energy: -821.639354 where: bonds (distance) C4'-P energy: -151.512 bonds (distance) P-C4' energy: -166.812 flat angles C4'-P-C4' energy: -167.868 flat angles P-C4'-P energy: -109.866 tors. eta vs tors. theta energy: -225.581 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2559.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.993540 (E_RNA) where: Base-Base interactions energy: -1742.417 where: short stacking energy: -730.619 Base-Backbone interact. energy: -4.242 local terms energy: -818.334564 where: bonds (distance) C4'-P energy: -152.135 bonds (distance) P-C4' energy: -167.239 flat angles C4'-P-C4' energy: -183.756 flat angles P-C4'-P energy: -114.346 tors. eta vs tors. theta energy: -200.858 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2343.542674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.542674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.145153 (E_RNA) where: Base-Base interactions energy: -1573.339 where: short stacking energy: -660.172 Base-Backbone interact. energy: -0.982 local terms energy: -771.824048 where: bonds (distance) C4'-P energy: -157.537 bonds (distance) P-C4' energy: -158.215 flat angles C4'-P-C4' energy: -160.969 flat angles P-C4'-P energy: -116.870 tors. eta vs tors. theta energy: -178.232 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2303.680157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.680157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.984966 (E_RNA) where: Base-Base interactions energy: -1620.881 where: short stacking energy: -644.435 Base-Backbone interact. energy: 0.981 local terms energy: -695.084788 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -138.172 flat angles C4'-P-C4' energy: -153.532 flat angles P-C4'-P energy: -103.400 tors. eta vs tors. theta energy: -174.695 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2174.881048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.881048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.064067 (E_RNA) where: Base-Base interactions energy: -1508.616 where: short stacking energy: -628.623 Base-Backbone interact. energy: -2.706 local terms energy: -666.741851 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -147.510 flat angles C4'-P-C4' energy: -146.131 flat angles P-C4'-P energy: -92.599 tors. eta vs tors. theta energy: -165.774 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2030.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.968759 (E_RNA) where: Base-Base interactions energy: -1369.142 where: short stacking energy: -568.429 Base-Backbone interact. energy: -1.942 local terms energy: -680.884651 where: bonds (distance) C4'-P energy: -137.587 bonds (distance) P-C4' energy: -141.930 flat angles C4'-P-C4' energy: -155.941 flat angles P-C4'-P energy: -101.442 tors. eta vs tors. theta energy: -143.985 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1952.683020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.683020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.576252 (E_RNA) where: Base-Base interactions energy: -1364.468 where: short stacking energy: -556.718 Base-Backbone interact. energy: -0.383 local terms energy: -612.725132 where: bonds (distance) C4'-P energy: -135.104 bonds (distance) P-C4' energy: -139.626 flat angles C4'-P-C4' energy: -141.626 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -132.029 Dist. restrs. and SS energy: 24.893 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2985.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.816330 (E_RNA) where: Base-Base interactions energy: -2050.599 where: short stacking energy: -893.069 Base-Backbone interact. energy: -2.909 local terms energy: -935.308104 where: bonds (distance) C4'-P energy: -165.568 bonds (distance) P-C4' energy: -169.296 flat angles C4'-P-C4' energy: -193.587 flat angles P-C4'-P energy: -142.107 tors. eta vs tors. theta energy: -264.749 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2866.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.145252 (E_RNA) where: Base-Base interactions energy: -1951.868 where: short stacking energy: -849.076 Base-Backbone interact. energy: -0.885 local terms energy: -917.391822 where: bonds (distance) C4'-P energy: -162.826 bonds (distance) P-C4' energy: -166.965 flat angles C4'-P-C4' energy: -193.003 flat angles P-C4'-P energy: -131.572 tors. eta vs tors. theta energy: -263.026 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2746.048385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.048385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.271528 (E_RNA) where: Base-Base interactions energy: -1900.048 where: short stacking energy: -833.896 Base-Backbone interact. energy: -4.247 local terms energy: -843.976290 where: bonds (distance) C4'-P energy: -160.693 bonds (distance) P-C4' energy: -156.031 flat angles C4'-P-C4' energy: -173.727 flat angles P-C4'-P energy: -118.804 tors. eta vs tors. theta energy: -234.721 Dist. restrs. and SS energy: 2.223 (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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2645.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.503214 (E_RNA) where: Base-Base interactions energy: -1810.319 where: short stacking energy: -775.420 Base-Backbone interact. energy: -1.103 local terms energy: -836.080627 where: bonds (distance) C4'-P energy: -149.600 bonds (distance) P-C4' energy: -160.493 flat angles C4'-P-C4' energy: -185.833 flat angles P-C4'-P energy: -121.186 tors. eta vs tors. theta energy: -218.968 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2524.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.391274 (E_RNA) where: Base-Base interactions energy: -1726.301 where: short stacking energy: -740.915 Base-Backbone interact. energy: -3.599 local terms energy: -801.491334 where: bonds (distance) C4'-P energy: -142.072 bonds (distance) P-C4' energy: -160.102 flat angles C4'-P-C4' energy: -185.235 flat angles P-C4'-P energy: -115.852 tors. eta vs tors. theta energy: -198.231 Dist. restrs. and SS energy: 7.140 (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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2360.089971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.089971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.302690 (E_RNA) where: Base-Base interactions energy: -1597.511 where: short stacking energy: -694.340 Base-Backbone interact. energy: -3.580 local terms energy: -762.212457 where: bonds (distance) C4'-P energy: -144.741 bonds (distance) P-C4' energy: -148.239 flat angles C4'-P-C4' energy: -167.887 flat angles P-C4'-P energy: -115.256 tors. eta vs tors. theta energy: -186.089 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2272.667689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.667689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.254235 (E_RNA) where: Base-Base interactions energy: -1562.268 where: short stacking energy: -627.416 Base-Backbone interact. energy: -1.250 local terms energy: -721.736404 where: bonds (distance) C4'-P energy: -129.789 bonds (distance) P-C4' energy: -147.854 flat angles C4'-P-C4' energy: -167.684 flat angles P-C4'-P energy: -106.767 tors. eta vs tors. theta energy: -169.643 Dist. restrs. and SS energy: 12.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2261.804998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.804998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.636299 (E_RNA) where: Base-Base interactions energy: -1529.074 where: short stacking energy: -640.886 Base-Backbone interact. energy: -4.739 local terms energy: -730.823468 where: bonds (distance) C4'-P energy: -140.644 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -172.464 flat angles P-C4'-P energy: -91.673 tors. eta vs tors. theta energy: -196.545 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2046.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.545274 (E_RNA) where: Base-Base interactions energy: -1412.109 where: short stacking energy: -570.314 Base-Backbone interact. energy: 1.319 local terms energy: -653.755893 where: bonds (distance) C4'-P energy: -139.651 bonds (distance) P-C4' energy: -129.892 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -84.788 tors. eta vs tors. theta energy: -157.436 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1978.713471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.713471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.462353 (E_RNA) where: Base-Base interactions energy: -1360.364 where: short stacking energy: -568.340 Base-Backbone interact. energy: 0.154 local terms energy: -643.252209 where: bonds (distance) C4'-P energy: -136.561 bonds (distance) P-C4' energy: -140.046 flat angles C4'-P-C4' energy: -148.657 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -139.406 Dist. restrs. and SS energy: 24.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2992.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.092552 (E_RNA) where: Base-Base interactions energy: -2030.316 where: short stacking energy: -878.573 Base-Backbone interact. energy: -0.846 local terms energy: -963.931025 where: bonds (distance) C4'-P energy: -176.931 bonds (distance) P-C4' energy: -187.198 flat angles C4'-P-C4' energy: -198.979 flat angles P-C4'-P energy: -136.146 tors. eta vs tors. theta energy: -264.677 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2853.355343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.355343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.370797 (E_RNA) where: Base-Base interactions energy: -1946.449 where: short stacking energy: -846.776 Base-Backbone interact. energy: -0.747 local terms energy: -909.174964 where: bonds (distance) C4'-P energy: -159.959 bonds (distance) P-C4' energy: -183.223 flat angles C4'-P-C4' energy: -195.274 flat angles P-C4'-P energy: -114.410 tors. eta vs tors. theta energy: -256.309 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2776.987929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.987929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.868641 (E_RNA) where: Base-Base interactions energy: -1891.489 where: short stacking energy: -830.523 Base-Backbone interact. energy: -1.822 local terms energy: -885.557614 where: bonds (distance) C4'-P energy: -169.028 bonds (distance) P-C4' energy: -164.209 flat angles C4'-P-C4' energy: -188.963 flat angles P-C4'-P energy: -121.014 tors. eta vs tors. theta energy: -242.343 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2655.783634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.783634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.489522 (E_RNA) where: Base-Base interactions energy: -1831.192 where: short stacking energy: -764.370 Base-Backbone interact. energy: -0.305 local terms energy: -826.993259 where: bonds (distance) C4'-P energy: -167.139 bonds (distance) P-C4' energy: -163.926 flat angles C4'-P-C4' energy: -163.348 flat angles P-C4'-P energy: -117.655 tors. eta vs tors. theta energy: -214.925 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2559.166795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.166795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.074980 (E_RNA) where: Base-Base interactions energy: -1754.556 where: short stacking energy: -754.411 Base-Backbone interact. energy: 10.620 local terms energy: -817.138173 where: bonds (distance) C4'-P energy: -153.521 bonds (distance) P-C4' energy: -169.776 flat angles C4'-P-C4' energy: -168.749 flat angles P-C4'-P energy: -114.477 tors. eta vs tors. theta energy: -210.614 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2381.219064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.219064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.945024 (E_RNA) where: Base-Base interactions energy: -1617.893 where: short stacking energy: -702.971 Base-Backbone interact. energy: -3.211 local terms energy: -763.841499 where: bonds (distance) C4'-P energy: -133.034 bonds (distance) P-C4' energy: -159.349 flat angles C4'-P-C4' energy: -162.813 flat angles P-C4'-P energy: -105.314 tors. eta vs tors. theta energy: -203.332 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2310.076719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.076719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.018027 (E_RNA) where: Base-Base interactions energy: -1613.029 where: short stacking energy: -664.982 Base-Backbone interact. energy: -0.161 local terms energy: -709.828188 where: bonds (distance) C4'-P energy: -130.630 bonds (distance) P-C4' energy: -133.898 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -95.802 tors. eta vs tors. theta energy: -189.880 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2251.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.855398 (E_RNA) where: Base-Base interactions energy: -1554.569 where: short stacking energy: -651.249 Base-Backbone interact. energy: 0.013 local terms energy: -699.298718 where: bonds (distance) C4'-P energy: -146.365 bonds (distance) P-C4' energy: -127.151 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -100.144 tors. eta vs tors. theta energy: -182.272 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2022.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.894050 (E_RNA) where: Base-Base interactions energy: -1370.278 where: short stacking energy: -555.645 Base-Backbone interact. energy: 2.547 local terms energy: -662.163088 where: bonds (distance) C4'-P energy: -152.604 bonds (distance) P-C4' energy: -139.056 flat angles C4'-P-C4' energy: -142.872 flat angles P-C4'-P energy: -97.058 tors. eta vs tors. theta energy: -130.573 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1963.846234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.846234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.562032 (E_RNA) where: Base-Base interactions energy: -1347.764 where: short stacking energy: -560.179 Base-Backbone interact. energy: -3.186 local terms energy: -620.612494 where: bonds (distance) C4'-P energy: -140.381 bonds (distance) P-C4' energy: -144.391 flat angles C4'-P-C4' energy: -137.808 flat angles P-C4'-P energy: -69.382 tors. eta vs tors. theta energy: -128.650 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2969.112043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.112043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.401375 (E_RNA) where: Base-Base interactions energy: -2038.932 where: short stacking energy: -854.936 Base-Backbone interact. energy: -1.647 local terms energy: -931.822906 where: bonds (distance) C4'-P energy: -165.268 bonds (distance) P-C4' energy: -175.478 flat angles C4'-P-C4' energy: -197.344 flat angles P-C4'-P energy: -132.633 tors. eta vs tors. theta energy: -261.101 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2876.618536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.618536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.773401 (E_RNA) where: Base-Base interactions energy: -1979.470 where: short stacking energy: -886.727 Base-Backbone interact. energy: -2.940 local terms energy: -899.363279 where: bonds (distance) C4'-P energy: -163.570 bonds (distance) P-C4' energy: -163.662 flat angles C4'-P-C4' energy: -184.408 flat angles P-C4'-P energy: -133.714 tors. eta vs tors. theta energy: -254.009 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2769.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.110029 (E_RNA) where: Base-Base interactions energy: -1878.039 where: short stacking energy: -817.649 Base-Backbone interact. energy: -1.817 local terms energy: -891.254214 where: bonds (distance) C4'-P energy: -160.996 bonds (distance) P-C4' energy: -176.000 flat angles C4'-P-C4' energy: -177.020 flat angles P-C4'-P energy: -132.345 tors. eta vs tors. theta energy: -244.894 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2656.497590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.497590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.661606 (E_RNA) where: Base-Base interactions energy: -1832.121 where: short stacking energy: -800.756 Base-Backbone interact. energy: -5.017 local terms energy: -823.524207 where: bonds (distance) C4'-P energy: -164.119 bonds (distance) P-C4' energy: -140.112 flat angles C4'-P-C4' energy: -169.684 flat angles P-C4'-P energy: -122.633 tors. eta vs tors. theta energy: -226.976 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2543.010078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.010078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.715959 (E_RNA) where: Base-Base interactions energy: -1722.863 where: short stacking energy: -717.222 Base-Backbone interact. energy: -2.774 local terms energy: -820.078897 where: bonds (distance) C4'-P energy: -147.804 bonds (distance) P-C4' energy: -150.473 flat angles C4'-P-C4' energy: -187.181 flat angles P-C4'-P energy: -118.782 tors. eta vs tors. theta energy: -215.839 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2339.114909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.114909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.902256 (E_RNA) where: Base-Base interactions energy: -1605.604 where: short stacking energy: -676.176 Base-Backbone interact. energy: -1.410 local terms energy: -735.888963 where: bonds (distance) C4'-P energy: -128.483 bonds (distance) P-C4' energy: -148.935 flat angles C4'-P-C4' energy: -185.858 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -184.562 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2315.086066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.086066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.887554 (E_RNA) where: Base-Base interactions energy: -1598.254 where: short stacking energy: -689.748 Base-Backbone interact. energy: 2.535 local terms energy: -730.168294 where: bonds (distance) C4'-P energy: -123.589 bonds (distance) P-C4' energy: -134.840 flat angles C4'-P-C4' energy: -150.649 flat angles P-C4'-P energy: -120.262 tors. eta vs tors. theta energy: -200.828 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2258.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.337080 (E_RNA) where: Base-Base interactions energy: -1584.274 where: short stacking energy: -675.546 Base-Backbone interact. energy: 4.334 local terms energy: -684.396901 where: bonds (distance) C4'-P energy: -128.142 bonds (distance) P-C4' energy: -118.713 flat angles C4'-P-C4' energy: -169.737 flat angles P-C4'-P energy: -78.883 tors. eta vs tors. theta energy: -188.922 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2001.682772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.682772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.152587 (E_RNA) where: Base-Base interactions energy: -1374.366 where: short stacking energy: -536.855 Base-Backbone interact. energy: -2.154 local terms energy: -638.633031 where: bonds (distance) C4'-P energy: -106.298 bonds (distance) P-C4' energy: -152.025 flat angles C4'-P-C4' energy: -150.748 flat angles P-C4'-P energy: -94.444 tors. eta vs tors. theta energy: -135.117 Dist. restrs. and SS energy: 13.470 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1966.693893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.693893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.006616 (E_RNA) where: Base-Base interactions energy: -1355.884 where: short stacking energy: -549.636 Base-Backbone interact. energy: -2.854 local terms energy: -621.268819 where: bonds (distance) C4'-P energy: -121.357 bonds (distance) P-C4' energy: -127.851 flat angles C4'-P-C4' energy: -145.981 flat angles P-C4'-P energy: -84.463 tors. eta vs tors. theta energy: -141.617 Dist. restrs. and SS energy: 13.313 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2982.589376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.561711 (E_RNA) where: Base-Base interactions energy: -2038.837 where: short stacking energy: -876.254 Base-Backbone interact. energy: -4.522 local terms energy: -941.202757 where: bonds (distance) C4'-P energy: -170.893 bonds (distance) P-C4' energy: -184.446 flat angles C4'-P-C4' energy: -197.086 flat angles P-C4'-P energy: -139.352 tors. eta vs tors. theta energy: -249.427 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2902.903191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.903191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.615711 (E_RNA) where: Base-Base interactions energy: -2015.899 where: short stacking energy: -878.879 Base-Backbone interact. energy: -3.130 local terms energy: -887.586008 where: bonds (distance) C4'-P energy: -144.482 bonds (distance) P-C4' energy: -170.402 flat angles C4'-P-C4' energy: -192.830 flat angles P-C4'-P energy: -131.674 tors. eta vs tors. theta energy: -248.199 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2783.423284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.747774 (E_RNA) where: Base-Base interactions energy: -1881.227 where: short stacking energy: -835.964 Base-Backbone interact. energy: -1.434 local terms energy: -905.086596 where: bonds (distance) C4'-P energy: -171.052 bonds (distance) P-C4' energy: -164.591 flat angles C4'-P-C4' energy: -196.524 flat angles P-C4'-P energy: -120.937 tors. eta vs tors. theta energy: -251.981 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2641.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.101131 (E_RNA) where: Base-Base interactions energy: -1782.455 where: short stacking energy: -755.031 Base-Backbone interact. energy: -1.855 local terms energy: -860.791538 where: bonds (distance) C4'-P energy: -158.759 bonds (distance) P-C4' energy: -168.375 flat angles C4'-P-C4' energy: -184.949 flat angles P-C4'-P energy: -122.423 tors. eta vs tors. theta energy: -226.286 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2527.997570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.997570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.836481 (E_RNA) where: Base-Base interactions energy: -1705.381 where: short stacking energy: -725.057 Base-Backbone interact. energy: -1.400 local terms energy: -824.055345 where: bonds (distance) C4'-P energy: -137.414 bonds (distance) P-C4' energy: -161.952 flat angles C4'-P-C4' energy: -184.868 flat angles P-C4'-P energy: -123.318 tors. eta vs tors. theta energy: -216.504 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2391.013809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.013809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.652440 (E_RNA) where: Base-Base interactions energy: -1616.530 where: short stacking energy: -692.606 Base-Backbone interact. energy: 3.534 local terms energy: -783.657080 where: bonds (distance) C4'-P energy: -145.243 bonds (distance) P-C4' energy: -150.442 flat angles C4'-P-C4' energy: -165.760 flat angles P-C4'-P energy: -112.196 tors. eta vs tors. theta energy: -210.016 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2329.754538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.406460 (E_RNA) where: Base-Base interactions energy: -1605.835 where: short stacking energy: -657.237 Base-Backbone interact. energy: -2.721 local terms energy: -728.850080 where: bonds (distance) C4'-P energy: -148.205 bonds (distance) P-C4' energy: -130.279 flat angles C4'-P-C4' energy: -168.871 flat angles P-C4'-P energy: -102.004 tors. eta vs tors. theta energy: -179.491 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2237.166561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.166561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.538548 (E_RNA) where: Base-Base interactions energy: -1567.799 where: short stacking energy: -626.933 Base-Backbone interact. energy: 5.789 local terms energy: -678.528664 where: bonds (distance) C4'-P energy: -116.621 bonds (distance) P-C4' energy: -128.637 flat angles C4'-P-C4' energy: -144.406 flat angles P-C4'-P energy: -111.439 tors. eta vs tors. theta energy: -177.425 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2015.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.677514 (E_RNA) where: Base-Base interactions energy: -1387.457 where: short stacking energy: -557.202 Base-Backbone interact. energy: 2.810 local terms energy: -641.030537 where: bonds (distance) C4'-P energy: -130.992 bonds (distance) P-C4' energy: -131.432 flat angles C4'-P-C4' energy: -157.854 flat angles P-C4'-P energy: -87.536 tors. eta vs tors. theta energy: -133.216 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1901.433966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.433966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.497638 (E_RNA) where: Base-Base interactions energy: -1292.634 where: short stacking energy: -542.356 Base-Backbone interact. energy: 1.079 local terms energy: -638.942070 where: bonds (distance) C4'-P energy: -121.482 bonds (distance) P-C4' energy: -134.244 flat angles C4'-P-C4' energy: -154.191 flat angles P-C4'-P energy: -82.296 tors. eta vs tors. theta energy: -146.730 Dist. restrs. and SS energy: 29.064 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2951.859251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.859251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.675926 (E_RNA) where: Base-Base interactions energy: -2006.200 where: short stacking energy: -884.035 Base-Backbone interact. energy: -0.369 local terms energy: -948.106644 where: bonds (distance) C4'-P energy: -169.564 bonds (distance) P-C4' energy: -169.264 flat angles C4'-P-C4' energy: -212.879 flat angles P-C4'-P energy: -136.153 tors. eta vs tors. theta energy: -260.247 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2875.873630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.873630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.679133 (E_RNA) where: Base-Base interactions energy: -1969.642 where: short stacking energy: -852.793 Base-Backbone interact. energy: -2.646 local terms energy: -909.391505 where: bonds (distance) C4'-P energy: -164.012 bonds (distance) P-C4' energy: -175.670 flat angles C4'-P-C4' energy: -197.147 flat angles P-C4'-P energy: -131.784 tors. eta vs tors. theta energy: -240.779 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2757.482335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.482335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.825014 (E_RNA) where: Base-Base interactions energy: -1891.941 where: short stacking energy: -807.502 Base-Backbone interact. energy: -3.840 local terms energy: -865.043505 where: bonds (distance) C4'-P energy: -169.350 bonds (distance) P-C4' energy: -157.566 flat angles C4'-P-C4' energy: -185.739 flat angles P-C4'-P energy: -107.052 tors. eta vs tors. theta energy: -245.336 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2649.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.231751 (E_RNA) where: Base-Base interactions energy: -1814.844 where: short stacking energy: -767.622 Base-Backbone interact. energy: -2.764 local terms energy: -835.624074 where: bonds (distance) C4'-P energy: -151.362 bonds (distance) P-C4' energy: -154.689 flat angles C4'-P-C4' energy: -178.951 flat angles P-C4'-P energy: -120.457 tors. eta vs tors. theta energy: -230.165 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2530.870463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.870463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.507234 (E_RNA) where: Base-Base interactions energy: -1734.776 where: short stacking energy: -726.774 Base-Backbone interact. energy: -1.656 local terms energy: -799.075242 where: bonds (distance) C4'-P energy: -155.374 bonds (distance) P-C4' energy: -165.363 flat angles C4'-P-C4' energy: -166.620 flat angles P-C4'-P energy: -112.501 tors. eta vs tors. theta energy: -199.218 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2427.001706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.001706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.360480 (E_RNA) where: Base-Base interactions energy: -1653.350 where: short stacking energy: -708.200 Base-Backbone interact. energy: -1.018 local terms energy: -775.993118 where: bonds (distance) C4'-P energy: -137.844 bonds (distance) P-C4' energy: -163.925 flat angles C4'-P-C4' energy: -177.840 flat angles P-C4'-P energy: -97.304 tors. eta vs tors. theta energy: -199.080 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2366.532437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.532437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.960016 (E_RNA) where: Base-Base interactions energy: -1597.301 where: short stacking energy: -687.738 Base-Backbone interact. energy: 0.377 local terms energy: -776.035557 where: bonds (distance) C4'-P energy: -161.795 bonds (distance) P-C4' energy: -162.750 flat angles C4'-P-C4' energy: -162.284 flat angles P-C4'-P energy: -102.902 tors. eta vs tors. theta energy: -186.305 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. 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: -2202.463457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.463457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.314714 (E_RNA) where: Base-Base interactions energy: -1546.562 where: short stacking energy: -631.941 Base-Backbone interact. energy: 1.582 local terms energy: -661.334652 where: bonds (distance) C4'-P energy: -113.514 bonds (distance) P-C4' energy: -137.572 flat angles C4'-P-C4' energy: -151.838 flat angles P-C4'-P energy: -90.300 tors. eta vs tors. theta energy: -168.109 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2067.927657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.927657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.052975 (E_RNA) where: Base-Base interactions energy: -1404.580 where: short stacking energy: -562.401 Base-Backbone interact. energy: -6.014 local terms energy: -664.459106 where: bonds (distance) C4'-P energy: -142.950 bonds (distance) P-C4' energy: -153.811 flat angles C4'-P-C4' energy: -143.549 flat angles P-C4'-P energy: -97.577 tors. eta vs tors. theta energy: -126.571 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1888.041479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.041479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.582334 (E_RNA) where: Base-Base interactions energy: -1273.150 where: short stacking energy: -534.067 Base-Backbone interact. energy: -2.535 local terms energy: -630.896684 where: bonds (distance) C4'-P energy: -122.801 bonds (distance) P-C4' energy: -132.851 flat angles C4'-P-C4' energy: -160.252 flat angles P-C4'-P energy: -79.498 tors. eta vs tors. theta energy: -135.495 Dist. restrs. and SS energy: 18.541 (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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2946.222016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.222016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.129176 (E_RNA) where: Base-Base interactions energy: -2039.596 where: short stacking energy: -867.651 Base-Backbone interact. energy: 1.265 local terms energy: -909.798820 where: bonds (distance) C4'-P energy: -163.212 bonds (distance) P-C4' energy: -164.040 flat angles C4'-P-C4' energy: -199.920 flat angles P-C4'-P energy: -133.094 tors. eta vs tors. theta energy: -249.533 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2870.511040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.511040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.111439 (E_RNA) where: Base-Base interactions energy: -1958.799 where: short stacking energy: -839.012 Base-Backbone interact. energy: -5.047 local terms energy: -909.266226 where: bonds (distance) C4'-P energy: -172.338 bonds (distance) P-C4' energy: -182.805 flat angles C4'-P-C4' energy: -188.500 flat angles P-C4'-P energy: -119.980 tors. eta vs tors. theta energy: -245.643 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2784.913257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.913257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.533950 (E_RNA) where: Base-Base interactions energy: -1889.052 where: short stacking energy: -856.941 Base-Backbone interact. energy: -0.425 local terms energy: -899.056493 where: bonds (distance) C4'-P energy: -156.498 bonds (distance) P-C4' energy: -161.985 flat angles C4'-P-C4' energy: -191.493 flat angles P-C4'-P energy: -137.431 tors. eta vs tors. theta energy: -251.650 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2575.108466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.108466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.491843 (E_RNA) where: Base-Base interactions energy: -1771.697 where: short stacking energy: -736.451 Base-Backbone interact. energy: -2.865 local terms energy: -804.929506 where: bonds (distance) C4'-P energy: -159.663 bonds (distance) P-C4' energy: -147.129 flat angles C4'-P-C4' energy: -177.180 flat angles P-C4'-P energy: -118.522 tors. eta vs tors. theta energy: -202.436 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2513.666220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.666220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.188355 (E_RNA) where: Base-Base interactions energy: -1697.107 where: short stacking energy: -724.061 Base-Backbone interact. energy: -2.291 local terms energy: -816.789858 where: bonds (distance) C4'-P energy: -158.709 bonds (distance) P-C4' energy: -159.313 flat angles C4'-P-C4' energy: -178.680 flat angles P-C4'-P energy: -109.348 tors. eta vs tors. theta energy: -210.740 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2456.423579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.423579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.616242 (E_RNA) where: Base-Base interactions energy: -1693.565 where: short stacking energy: -716.063 Base-Backbone interact. energy: 0.755 local terms energy: -770.805950 where: bonds (distance) C4'-P energy: -127.490 bonds (distance) P-C4' energy: -152.818 flat angles C4'-P-C4' energy: -166.208 flat angles P-C4'-P energy: -115.804 tors. eta vs tors. theta energy: -208.486 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2297.789804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.789804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.486299 (E_RNA) where: Base-Base interactions energy: -1586.877 where: short stacking energy: -666.851 Base-Backbone interact. energy: -1.856 local terms energy: -712.752788 where: bonds (distance) C4'-P energy: -123.911 bonds (distance) P-C4' energy: -152.154 flat angles C4'-P-C4' energy: -159.765 flat angles P-C4'-P energy: -94.460 tors. eta vs tors. theta energy: -182.462 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2248.273444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.273444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.891722 (E_RNA) where: Base-Base interactions energy: -1569.200 where: short stacking energy: -613.574 Base-Backbone interact. energy: 3.650 local terms energy: -685.341682 where: bonds (distance) C4'-P energy: -148.467 bonds (distance) P-C4' energy: -131.766 flat angles C4'-P-C4' energy: -152.514 flat angles P-C4'-P energy: -91.940 tors. eta vs tors. theta energy: -160.654 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2100.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.847083 (E_RNA) where: Base-Base interactions energy: -1469.748 where: short stacking energy: -598.094 Base-Backbone interact. energy: -1.931 local terms energy: -635.167774 where: bonds (distance) C4'-P energy: -104.243 bonds (distance) P-C4' energy: -131.002 flat angles C4'-P-C4' energy: -154.354 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -145.330 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1903.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.528267 (E_RNA) where: Base-Base interactions energy: -1342.542 where: short stacking energy: -533.989 Base-Backbone interact. energy: -2.600 local terms energy: -573.386208 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -123.236 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: 14.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2940.227032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.227032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.601746 (E_RNA) where: Base-Base interactions energy: -2052.646 where: short stacking energy: -881.893 Base-Backbone interact. energy: -2.250 local terms energy: -887.705231 where: bonds (distance) C4'-P energy: -160.773 bonds (distance) P-C4' energy: -147.554 flat angles C4'-P-C4' energy: -195.577 flat angles P-C4'-P energy: -133.415 tors. eta vs tors. theta energy: -250.386 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2895.352365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.352365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.050485 (E_RNA) where: Base-Base interactions energy: -1987.559 where: short stacking energy: -858.687 Base-Backbone interact. energy: -3.212 local terms energy: -907.279063 where: bonds (distance) C4'-P energy: -162.214 bonds (distance) P-C4' energy: -162.029 flat angles C4'-P-C4' energy: -197.565 flat angles P-C4'-P energy: -117.121 tors. eta vs tors. theta energy: -268.350 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2758.956623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.956623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.196627 (E_RNA) where: Base-Base interactions energy: -1892.214 where: short stacking energy: -833.251 Base-Backbone interact. energy: -3.821 local terms energy: -866.161885 where: bonds (distance) C4'-P energy: -145.684 bonds (distance) P-C4' energy: -188.717 flat angles C4'-P-C4' energy: -185.409 flat angles P-C4'-P energy: -101.975 tors. eta vs tors. theta energy: -244.377 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2616.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.948615 (E_RNA) where: Base-Base interactions energy: -1786.536 where: short stacking energy: -799.559 Base-Backbone interact. energy: 0.054 local terms energy: -834.466355 where: bonds (distance) C4'-P energy: -151.593 bonds (distance) P-C4' energy: -165.123 flat angles C4'-P-C4' energy: -168.313 flat angles P-C4'-P energy: -119.739 tors. eta vs tors. theta energy: -229.699 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2550.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.677750 (E_RNA) where: Base-Base interactions energy: -1733.254 where: short stacking energy: -736.453 Base-Backbone interact. energy: 0.129 local terms energy: -822.552308 where: bonds (distance) C4'-P energy: -152.405 bonds (distance) P-C4' energy: -157.980 flat angles C4'-P-C4' energy: -174.484 flat angles P-C4'-P energy: -114.980 tors. eta vs tors. theta energy: -222.703 Dist. restrs. and SS energy: 5.605 (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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2461.129266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.129266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.559460 (E_RNA) where: Base-Base interactions energy: -1653.094 where: short stacking energy: -708.192 Base-Backbone interact. energy: -3.986 local terms energy: -806.480096 where: bonds (distance) C4'-P energy: -161.051 bonds (distance) P-C4' energy: -159.092 flat angles C4'-P-C4' energy: -181.459 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -196.710 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2207.270474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.270474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.144298 (E_RNA) where: Base-Base interactions energy: -1478.640 where: short stacking energy: -600.375 Base-Backbone interact. energy: -0.277 local terms energy: -736.227369 where: bonds (distance) C4'-P energy: -144.529 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -166.932 flat angles P-C4'-P energy: -88.602 tors. eta vs tors. theta energy: -168.113 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2250.002924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.002924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.773697 (E_RNA) where: Base-Base interactions energy: -1540.426 where: short stacking energy: -614.144 Base-Backbone interact. energy: -2.206 local terms energy: -715.142196 where: bonds (distance) C4'-P energy: -131.633 bonds (distance) P-C4' energy: -132.344 flat angles C4'-P-C4' energy: -165.776 flat angles P-C4'-P energy: -114.193 tors. eta vs tors. theta energy: -171.195 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2096.983776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.983776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.700685 (E_RNA) where: Base-Base interactions energy: -1416.310 where: short stacking energy: -567.604 Base-Backbone interact. energy: -0.843 local terms energy: -688.547095 where: bonds (distance) C4'-P energy: -152.963 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -150.644 flat angles P-C4'-P energy: -85.840 tors. eta vs tors. theta energy: -160.560 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1923.489756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.489756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.873123 (E_RNA) where: Base-Base interactions energy: -1330.090 where: short stacking energy: -560.516 Base-Backbone interact. energy: -3.668 local terms energy: -612.115987 where: bonds (distance) C4'-P energy: -97.592 bonds (distance) P-C4' energy: -137.101 flat angles C4'-P-C4' energy: -131.004 flat angles P-C4'-P energy: -103.807 tors. eta vs tors. theta energy: -142.612 Dist. restrs. and SS energy: 22.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2970.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.003883 (E_RNA) where: Base-Base interactions energy: -2048.390 where: short stacking energy: -882.822 Base-Backbone interact. energy: -3.086 local terms energy: -920.527363 where: bonds (distance) C4'-P energy: -165.892 bonds (distance) P-C4' energy: -164.155 flat angles C4'-P-C4' energy: -193.975 flat angles P-C4'-P energy: -131.717 tors. eta vs tors. theta energy: -264.790 Dist. restrs. and SS energy: 1.573 (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: 101 Temperature: 0.950000 Total energy: -2918.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.375953 (E_RNA) where: Base-Base interactions energy: -1992.105 where: short stacking energy: -880.210 Base-Backbone interact. energy: -4.065 local terms energy: -925.206204 where: bonds (distance) C4'-P energy: -163.365 bonds (distance) P-C4' energy: -155.909 flat angles C4'-P-C4' energy: -207.472 flat angles P-C4'-P energy: -134.187 tors. eta vs tors. theta energy: -264.272 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2798.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.141992 (E_RNA) where: Base-Base interactions energy: -1908.211 where: short stacking energy: -844.897 Base-Backbone interact. energy: 2.858 local terms energy: -894.788985 where: bonds (distance) C4'-P energy: -173.640 bonds (distance) P-C4' energy: -161.724 flat angles C4'-P-C4' energy: -192.568 flat angles P-C4'-P energy: -119.643 tors. eta vs tors. theta energy: -247.214 Dist. restrs. and SS energy: 1.482 (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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2601.139820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.139820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.100531 (E_RNA) where: Base-Base interactions energy: -1786.208 where: short stacking energy: -750.156 Base-Backbone interact. energy: -1.782 local terms energy: -817.110970 where: bonds (distance) C4'-P energy: -134.013 bonds (distance) P-C4' energy: -150.617 flat angles C4'-P-C4' energy: -197.130 flat angles P-C4'-P energy: -122.177 tors. eta vs tors. theta energy: -213.174 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2604.340159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.340159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.643848 (E_RNA) where: Base-Base interactions energy: -1779.885 where: short stacking energy: -776.191 Base-Backbone interact. energy: -1.773 local terms energy: -832.985797 where: bonds (distance) C4'-P energy: -145.409 bonds (distance) P-C4' energy: -163.469 flat angles C4'-P-C4' energy: -180.211 flat angles P-C4'-P energy: -101.862 tors. eta vs tors. theta energy: -242.035 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2454.332810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.332810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.631245 (E_RNA) where: Base-Base interactions energy: -1681.916 where: short stacking energy: -694.794 Base-Backbone interact. energy: -2.223 local terms energy: -775.492159 where: bonds (distance) C4'-P energy: -154.814 bonds (distance) P-C4' energy: -136.142 flat angles C4'-P-C4' energy: -166.261 flat angles P-C4'-P energy: -119.639 tors. eta vs tors. theta energy: -198.637 Dist. restrs. and SS energy: 5.298 (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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2253.137468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.137468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.100157 (E_RNA) where: Base-Base interactions energy: -1570.057 where: short stacking energy: -651.975 Base-Backbone interact. energy: -1.489 local terms energy: -687.554220 where: bonds (distance) C4'-P energy: -125.831 bonds (distance) P-C4' energy: -126.400 flat angles C4'-P-C4' energy: -163.854 flat angles P-C4'-P energy: -92.932 tors. eta vs tors. theta energy: -178.536 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2274.626905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.626905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.050078 (E_RNA) where: Base-Base interactions energy: -1593.336 where: short stacking energy: -643.283 Base-Backbone interact. energy: -2.811 local terms energy: -682.903652 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -122.084 flat angles C4'-P-C4' energy: -162.492 flat angles P-C4'-P energy: -86.218 tors. eta vs tors. theta energy: -183.489 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2045.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.918176 (E_RNA) where: Base-Base interactions energy: -1394.500 where: short stacking energy: -554.140 Base-Backbone interact. energy: 0.516 local terms energy: -657.934975 where: bonds (distance) C4'-P energy: -126.897 bonds (distance) P-C4' energy: -131.891 flat angles C4'-P-C4' energy: -145.167 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -155.892 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1908.691539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.691539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.929377 (E_RNA) where: Base-Base interactions energy: -1324.207 where: short stacking energy: -557.989 Base-Backbone interact. energy: -1.714 local terms energy: -595.008268 where: bonds (distance) C4'-P energy: -126.967 bonds (distance) P-C4' energy: -99.930 flat angles C4'-P-C4' energy: -134.801 flat angles P-C4'-P energy: -86.801 tors. eta vs tors. theta energy: -146.509 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2969.183326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.183326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.191177 (E_RNA) where: Base-Base interactions energy: -2043.861 where: short stacking energy: -890.474 Base-Backbone interact. energy: -3.943 local terms energy: -923.386341 where: bonds (distance) C4'-P energy: -169.745 bonds (distance) P-C4' energy: -154.672 flat angles C4'-P-C4' energy: -214.045 flat angles P-C4'-P energy: -127.849 tors. eta vs tors. theta energy: -257.076 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2869.838681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.838681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.403046 (E_RNA) where: Base-Base interactions energy: -1950.865 where: short stacking energy: -839.508 Base-Backbone interact. energy: -7.006 local terms energy: -915.532391 where: bonds (distance) C4'-P energy: -173.120 bonds (distance) P-C4' energy: -165.559 flat angles C4'-P-C4' energy: -193.723 flat angles P-C4'-P energy: -132.139 tors. eta vs tors. theta energy: -250.993 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2730.029636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.029636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.970112 (E_RNA) where: Base-Base interactions energy: -1854.662 where: short stacking energy: -797.107 Base-Backbone interact. energy: -3.002 local terms energy: -875.305994 where: bonds (distance) C4'-P energy: -164.575 bonds (distance) P-C4' energy: -168.412 flat angles C4'-P-C4' energy: -191.721 flat angles P-C4'-P energy: -121.673 tors. eta vs tors. theta energy: -228.925 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2607.760520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.760520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.749998 (E_RNA) where: Base-Base interactions energy: -1777.193 where: short stacking energy: -740.836 Base-Backbone interact. energy: 1.056 local terms energy: -835.613187 where: bonds (distance) C4'-P energy: -153.276 bonds (distance) P-C4' energy: -161.433 flat angles C4'-P-C4' energy: -187.168 flat angles P-C4'-P energy: -118.778 tors. eta vs tors. theta energy: -214.957 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2582.898756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.406660 (E_RNA) where: Base-Base interactions energy: -1782.217 where: short stacking energy: -774.954 Base-Backbone interact. energy: -1.172 local terms energy: -807.017926 where: bonds (distance) C4'-P energy: -151.507 bonds (distance) P-C4' energy: -133.744 flat angles C4'-P-C4' energy: -168.869 flat angles P-C4'-P energy: -127.167 tors. eta vs tors. theta energy: -225.732 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2402.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.379673 (E_RNA) where: Base-Base interactions energy: -1673.741 where: short stacking energy: -699.879 Base-Backbone interact. energy: 3.481 local terms energy: -738.120126 where: bonds (distance) C4'-P energy: -148.528 bonds (distance) P-C4' energy: -140.724 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -104.803 tors. eta vs tors. theta energy: -193.274 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2350.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.344199 (E_RNA) where: Base-Base interactions energy: -1630.911 where: short stacking energy: -659.643 Base-Backbone interact. energy: 1.435 local terms energy: -726.867743 where: bonds (distance) C4'-P energy: -144.675 bonds (distance) P-C4' energy: -150.322 flat angles C4'-P-C4' energy: -155.768 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -179.745 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2236.516509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.516509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.256848 (E_RNA) where: Base-Base interactions energy: -1531.694 where: short stacking energy: -644.092 Base-Backbone interact. energy: -2.646 local terms energy: -707.917150 where: bonds (distance) C4'-P energy: -135.732 bonds (distance) P-C4' energy: -133.671 flat angles C4'-P-C4' energy: -156.772 flat angles P-C4'-P energy: -90.846 tors. eta vs tors. theta energy: -190.896 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2077.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.940551 (E_RNA) where: Base-Base interactions energy: -1431.190 where: short stacking energy: -596.646 Base-Backbone interact. energy: 9.519 local terms energy: -667.270335 where: bonds (distance) C4'-P energy: -126.063 bonds (distance) P-C4' energy: -145.760 flat angles C4'-P-C4' energy: -161.861 flat angles P-C4'-P energy: -87.922 tors. eta vs tors. theta energy: -145.664 Dist. restrs. and SS energy: 11.618 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1866.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.753010 (E_RNA) where: Base-Base interactions energy: -1278.173 where: short stacking energy: -497.245 Base-Backbone interact. energy: 3.436 local terms energy: -607.015782 where: bonds (distance) C4'-P energy: -128.161 bonds (distance) P-C4' energy: -129.383 flat angles C4'-P-C4' energy: -135.770 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -126.963 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2941.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.599531 (E_RNA) where: Base-Base interactions energy: -2027.367 where: short stacking energy: -856.120 Base-Backbone interact. energy: -3.002 local terms energy: -913.229980 where: bonds (distance) C4'-P energy: -178.668 bonds (distance) P-C4' energy: -159.175 flat angles C4'-P-C4' energy: -189.175 flat angles P-C4'-P energy: -131.048 tors. eta vs tors. theta energy: -255.163 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2864.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.732768 (E_RNA) where: Base-Base interactions energy: -1965.384 where: short stacking energy: -878.605 Base-Backbone interact. energy: 2.077 local terms energy: -904.425218 where: bonds (distance) C4'-P energy: -165.510 bonds (distance) P-C4' energy: -170.464 flat angles C4'-P-C4' energy: -193.721 flat angles P-C4'-P energy: -116.932 tors. eta vs tors. theta energy: -257.798 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2755.028096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.028096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.221042 (E_RNA) where: Base-Base interactions energy: -1867.635 where: short stacking energy: -797.160 Base-Backbone interact. energy: -5.695 local terms energy: -883.890228 where: bonds (distance) C4'-P energy: -152.366 bonds (distance) P-C4' energy: -161.610 flat angles C4'-P-C4' energy: -194.165 flat angles P-C4'-P energy: -136.129 tors. eta vs tors. theta energy: -239.620 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2647.314833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.314833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.646665 (E_RNA) where: Base-Base interactions energy: -1810.326 where: short stacking energy: -766.577 Base-Backbone interact. energy: 0.295 local terms energy: -843.616214 where: bonds (distance) C4'-P energy: -148.295 bonds (distance) P-C4' energy: -173.744 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -111.229 tors. eta vs tors. theta energy: -228.772 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2555.009095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.009095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.712646 (E_RNA) where: Base-Base interactions energy: -1748.613 where: short stacking energy: -746.350 Base-Backbone interact. energy: -3.255 local terms energy: -807.844667 where: bonds (distance) C4'-P energy: -158.008 bonds (distance) P-C4' energy: -158.713 flat angles C4'-P-C4' energy: -179.322 flat angles P-C4'-P energy: -99.019 tors. eta vs tors. theta energy: -212.783 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2410.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.858210 (E_RNA) where: Base-Base interactions energy: -1628.805 where: short stacking energy: -686.015 Base-Backbone interact. energy: -1.560 local terms energy: -781.493859 where: bonds (distance) C4'-P energy: -138.273 bonds (distance) P-C4' energy: -153.697 flat angles C4'-P-C4' energy: -171.338 flat angles P-C4'-P energy: -115.124 tors. eta vs tors. theta energy: -203.062 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2389.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.275530 (E_RNA) where: Base-Base interactions energy: -1634.907 where: short stacking energy: -663.808 Base-Backbone interact. energy: -3.934 local terms energy: -756.434214 where: bonds (distance) C4'-P energy: -139.665 bonds (distance) P-C4' energy: -157.825 flat angles C4'-P-C4' energy: -160.331 flat angles P-C4'-P energy: -102.931 tors. eta vs tors. theta energy: -195.683 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2243.880082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.880082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.943052 (E_RNA) where: Base-Base interactions energy: -1536.649 where: short stacking energy: -634.781 Base-Backbone interact. energy: -1.782 local terms energy: -709.511572 where: bonds (distance) C4'-P energy: -154.411 bonds (distance) P-C4' energy: -146.115 flat angles C4'-P-C4' energy: -154.793 flat angles P-C4'-P energy: -85.623 tors. eta vs tors. theta energy: -168.570 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2064.396411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.396411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.087850 (E_RNA) where: Base-Base interactions energy: -1407.332 where: short stacking energy: -576.751 Base-Backbone interact. energy: -1.173 local terms energy: -660.583148 where: bonds (distance) C4'-P energy: -148.537 bonds (distance) P-C4' energy: -158.319 flat angles C4'-P-C4' energy: -130.267 flat angles P-C4'-P energy: -81.437 tors. eta vs tors. theta energy: -142.024 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1916.318356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.318356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.511706 (E_RNA) where: Base-Base interactions energy: -1307.675 where: short stacking energy: -543.095 Base-Backbone interact. energy: -2.165 local terms energy: -618.672242 where: bonds (distance) C4'-P energy: -118.826 bonds (distance) P-C4' energy: -158.676 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -91.106 tors. eta vs tors. theta energy: -127.787 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2966.803746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.803746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.454395 (E_RNA) where: Base-Base interactions energy: -2031.557 where: short stacking energy: -879.548 Base-Backbone interact. energy: -0.397 local terms energy: -937.500653 where: bonds (distance) C4'-P energy: -169.374 bonds (distance) P-C4' energy: -162.474 flat angles C4'-P-C4' energy: -206.189 flat angles P-C4'-P energy: -144.441 tors. eta vs tors. theta energy: -255.023 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2871.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.086636 (E_RNA) where: Base-Base interactions energy: -1972.051 where: short stacking energy: -849.700 Base-Backbone interact. energy: -4.031 local terms energy: -901.004288 where: bonds (distance) C4'-P energy: -146.037 bonds (distance) P-C4' energy: -182.362 flat angles C4'-P-C4' energy: -198.250 flat angles P-C4'-P energy: -116.734 tors. eta vs tors. theta energy: -257.621 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2758.923765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.923765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.092692 (E_RNA) where: Base-Base interactions energy: -1891.808 where: short stacking energy: -830.206 Base-Backbone interact. energy: -5.637 local terms energy: -864.648086 where: bonds (distance) C4'-P energy: -144.846 bonds (distance) P-C4' energy: -173.088 flat angles C4'-P-C4' energy: -181.137 flat angles P-C4'-P energy: -126.217 tors. eta vs tors. theta energy: -239.361 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2662.470502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.470502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.974819 (E_RNA) where: Base-Base interactions energy: -1800.338 where: short stacking energy: -769.854 Base-Backbone interact. energy: 0.770 local terms energy: -867.407386 where: bonds (distance) C4'-P energy: -166.634 bonds (distance) P-C4' energy: -169.124 flat angles C4'-P-C4' energy: -191.304 flat angles P-C4'-P energy: -115.171 tors. eta vs tors. theta energy: -225.174 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2532.450879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.221478 (E_RNA) where: Base-Base interactions energy: -1761.908 where: short stacking energy: -723.176 Base-Backbone interact. energy: -6.638 local terms energy: -768.675571 where: bonds (distance) C4'-P energy: -159.609 bonds (distance) P-C4' energy: -143.429 flat angles C4'-P-C4' energy: -167.236 flat angles P-C4'-P energy: -109.712 tors. eta vs tors. theta energy: -188.689 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2449.260106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.260106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.337287 (E_RNA) where: Base-Base interactions energy: -1687.553 where: short stacking energy: -694.087 Base-Backbone interact. energy: -3.004 local terms energy: -762.780303 where: bonds (distance) C4'-P energy: -148.692 bonds (distance) P-C4' energy: -136.249 flat angles C4'-P-C4' energy: -169.610 flat angles P-C4'-P energy: -104.835 tors. eta vs tors. theta energy: -203.394 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2388.937579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.937579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.773501 (E_RNA) where: Base-Base interactions energy: -1646.926 where: short stacking energy: -660.747 Base-Backbone interact. energy: 0.081 local terms energy: -748.928299 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -162.856 flat angles C4'-P-C4' energy: -162.584 flat angles P-C4'-P energy: -112.679 tors. eta vs tors. theta energy: -191.517 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2196.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.202546 (E_RNA) where: Base-Base interactions energy: -1516.858 where: short stacking energy: -636.369 Base-Backbone interact. energy: -2.198 local terms energy: -685.146228 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -143.362 flat angles C4'-P-C4' energy: -152.787 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -164.211 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2032.861387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.861387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.641893 (E_RNA) where: Base-Base interactions energy: -1418.656 where: short stacking energy: -563.049 Base-Backbone interact. energy: 5.513 local terms energy: -632.498750 where: bonds (distance) C4'-P energy: -112.928 bonds (distance) P-C4' energy: -161.682 flat angles C4'-P-C4' energy: -134.565 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -145.590 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1928.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.745177 (E_RNA) where: Base-Base interactions energy: -1318.532 where: short stacking energy: -538.016 Base-Backbone interact. energy: 8.598 local terms energy: -628.810829 where: bonds (distance) C4'-P energy: -125.725 bonds (distance) P-C4' energy: -131.701 flat angles C4'-P-C4' energy: -146.122 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -146.240 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -3019.117447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.117447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.969683 (E_RNA) where: Base-Base interactions energy: -2079.061 where: short stacking energy: -884.297 Base-Backbone interact. energy: 0.714 local terms energy: -943.622718 where: bonds (distance) C4'-P energy: -173.759 bonds (distance) P-C4' energy: -176.475 flat angles C4'-P-C4' energy: -205.912 flat angles P-C4'-P energy: -130.026 tors. eta vs tors. theta energy: -257.451 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2878.285615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.285615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.603277 (E_RNA) where: Base-Base interactions energy: -1959.625 where: short stacking energy: -874.623 Base-Backbone interact. energy: -1.409 local terms energy: -920.568563 where: bonds (distance) C4'-P energy: -169.676 bonds (distance) P-C4' energy: -166.486 flat angles C4'-P-C4' energy: -189.558 flat angles P-C4'-P energy: -135.087 tors. eta vs tors. theta energy: -259.762 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2748.563733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.563733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.126702 (E_RNA) where: Base-Base interactions energy: -1897.087 where: short stacking energy: -811.593 Base-Backbone interact. energy: -2.975 local terms energy: -850.064905 where: bonds (distance) C4'-P energy: -157.951 bonds (distance) P-C4' energy: -155.363 flat angles C4'-P-C4' energy: -188.318 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -226.650 Dist. restrs. and SS energy: 1.563 (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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2675.806276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.806276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.365179 (E_RNA) where: Base-Base interactions energy: -1837.329 where: short stacking energy: -782.662 Base-Backbone interact. energy: -1.155 local terms energy: -843.881298 where: bonds (distance) C4'-P energy: -152.374 bonds (distance) P-C4' energy: -166.459 flat angles C4'-P-C4' energy: -171.096 flat angles P-C4'-P energy: -114.869 tors. eta vs tors. theta energy: -239.084 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2529.165770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.165770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.582216 (E_RNA) where: Base-Base interactions energy: -1765.141 where: short stacking energy: -753.526 Base-Backbone interact. energy: -0.434 local terms energy: -768.007014 where: bonds (distance) C4'-P energy: -143.078 bonds (distance) P-C4' energy: -146.790 flat angles C4'-P-C4' energy: -167.730 flat angles P-C4'-P energy: -107.034 tors. eta vs tors. theta energy: -203.376 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2420.249258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.249258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.333480 (E_RNA) where: Base-Base interactions energy: -1645.440 where: short stacking energy: -692.454 Base-Backbone interact. energy: -2.892 local terms energy: -776.001286 where: bonds (distance) C4'-P energy: -161.225 bonds (distance) P-C4' energy: -163.205 flat angles C4'-P-C4' energy: -166.107 flat angles P-C4'-P energy: -102.098 tors. eta vs tors. theta energy: -183.367 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2374.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.732104 (E_RNA) where: Base-Base interactions energy: -1626.478 where: short stacking energy: -671.549 Base-Backbone interact. energy: -2.344 local terms energy: -753.909937 where: bonds (distance) C4'-P energy: -125.535 bonds (distance) P-C4' energy: -160.801 flat angles C4'-P-C4' energy: -166.692 flat angles P-C4'-P energy: -109.855 tors. eta vs tors. theta energy: -191.026 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2235.211036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.211036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.101421 (E_RNA) where: Base-Base interactions energy: -1562.137 where: short stacking energy: -651.244 Base-Backbone interact. energy: -1.011 local terms energy: -684.952845 where: bonds (distance) C4'-P energy: -129.310 bonds (distance) P-C4' energy: -129.595 flat angles C4'-P-C4' energy: -155.448 flat angles P-C4'-P energy: -82.643 tors. eta vs tors. theta energy: -187.957 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2049.728425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.728425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.488437 (E_RNA) where: Base-Base interactions energy: -1395.320 where: short stacking energy: -554.446 Base-Backbone interact. energy: -2.603 local terms energy: -662.565411 where: bonds (distance) C4'-P energy: -153.899 bonds (distance) P-C4' energy: -126.869 flat angles C4'-P-C4' energy: -134.943 flat angles P-C4'-P energy: -92.711 tors. eta vs tors. theta energy: -154.144 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1894.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.923901 (E_RNA) where: Base-Base interactions energy: -1304.028 where: short stacking energy: -502.180 Base-Backbone interact. energy: -1.691 local terms energy: -613.204725 where: bonds (distance) C4'-P energy: -123.330 bonds (distance) P-C4' energy: -143.972 flat angles C4'-P-C4' energy: -128.175 flat angles P-C4'-P energy: -86.785 tors. eta vs tors. theta energy: -130.943 Dist. restrs. and SS energy: 24.442 (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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2981.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.249102 (E_RNA) where: Base-Base interactions energy: -2043.379 where: short stacking energy: -885.027 Base-Backbone interact. energy: -2.830 local terms energy: -938.040034 where: bonds (distance) C4'-P energy: -168.020 bonds (distance) P-C4' energy: -173.228 flat angles C4'-P-C4' energy: -205.081 flat angles P-C4'-P energy: -126.655 tors. eta vs tors. theta energy: -265.055 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2839.389599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.389599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.377294 (E_RNA) where: Base-Base interactions energy: -1940.621 where: short stacking energy: -821.349 Base-Backbone interact. energy: -3.105 local terms energy: -899.651185 where: bonds (distance) C4'-P energy: -160.662 bonds (distance) P-C4' energy: -176.585 flat angles C4'-P-C4' energy: -186.584 flat angles P-C4'-P energy: -135.246 tors. eta vs tors. theta energy: -240.575 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2736.789763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.789763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.944703 (E_RNA) where: Base-Base interactions energy: -1847.271 where: short stacking energy: -798.732 Base-Backbone interact. energy: -0.348 local terms energy: -891.325361 where: bonds (distance) C4'-P energy: -172.657 bonds (distance) P-C4' energy: -167.122 flat angles C4'-P-C4' energy: -192.986 flat angles P-C4'-P energy: -120.277 tors. eta vs tors. theta energy: -238.283 Dist. restrs. and SS energy: 2.155 (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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2675.755491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.070933 (E_RNA) where: Base-Base interactions energy: -1845.133 where: short stacking energy: -789.474 Base-Backbone interact. energy: -1.638 local terms energy: -837.300442 where: bonds (distance) C4'-P energy: -140.891 bonds (distance) P-C4' energy: -158.243 flat angles C4'-P-C4' energy: -187.835 flat angles P-C4'-P energy: -108.985 tors. eta vs tors. theta energy: -241.347 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2504.960829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.960829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.244785 (E_RNA) where: Base-Base interactions energy: -1736.427 where: short stacking energy: -741.800 Base-Backbone interact. energy: -3.699 local terms energy: -768.118929 where: bonds (distance) C4'-P energy: -137.835 bonds (distance) P-C4' energy: -150.081 flat angles C4'-P-C4' energy: -166.759 flat angles P-C4'-P energy: -109.825 tors. eta vs tors. theta energy: -203.619 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2415.453069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.453069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.583902 (E_RNA) where: Base-Base interactions energy: -1666.825 where: short stacking energy: -723.971 Base-Backbone interact. energy: -1.422 local terms energy: -751.336685 where: bonds (distance) C4'-P energy: -140.410 bonds (distance) P-C4' energy: -145.213 flat angles C4'-P-C4' energy: -165.624 flat angles P-C4'-P energy: -115.442 tors. eta vs tors. theta energy: -184.648 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2378.045075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.045075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.044172 (E_RNA) where: Base-Base interactions energy: -1633.794 where: short stacking energy: -653.537 Base-Backbone interact. energy: 2.340 local terms energy: -756.590036 where: bonds (distance) C4'-P energy: -138.699 bonds (distance) P-C4' energy: -163.434 flat angles C4'-P-C4' energy: -155.636 flat angles P-C4'-P energy: -105.095 tors. eta vs tors. theta energy: -193.726 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2212.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.039514 (E_RNA) where: Base-Base interactions energy: -1515.959 where: short stacking energy: -638.959 Base-Backbone interact. energy: -1.957 local terms energy: -700.123413 where: bonds (distance) C4'-P energy: -141.420 bonds (distance) P-C4' energy: -136.034 flat angles C4'-P-C4' energy: -150.986 flat angles P-C4'-P energy: -103.977 tors. eta vs tors. theta energy: -167.706 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2049.359825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.595402 (E_RNA) where: Base-Base interactions energy: -1379.656 where: short stacking energy: -550.378 Base-Backbone interact. energy: -3.429 local terms energy: -679.510355 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -157.401 flat angles C4'-P-C4' energy: -154.085 flat angles P-C4'-P energy: -87.294 tors. eta vs tors. theta energy: -146.319 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1927.457237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.457237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.807232 (E_RNA) where: Base-Base interactions energy: -1292.384 where: short stacking energy: -501.359 Base-Backbone interact. energy: -1.132 local terms energy: -646.291466 where: bonds (distance) C4'-P energy: -135.130 bonds (distance) P-C4' energy: -134.463 flat angles C4'-P-C4' energy: -154.501 flat angles P-C4'-P energy: -88.006 tors. eta vs tors. theta energy: -134.192 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -3014.988017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.887849 (E_RNA) where: Base-Base interactions energy: -2085.457 where: short stacking energy: -919.892 Base-Backbone interact. energy: -3.174 local terms energy: -929.256485 where: bonds (distance) C4'-P energy: -181.987 bonds (distance) P-C4' energy: -154.546 flat angles C4'-P-C4' energy: -194.952 flat angles P-C4'-P energy: -132.046 tors. eta vs tors. theta energy: -265.726 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2850.000832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.000832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.036051 (E_RNA) where: Base-Base interactions energy: -1947.680 where: short stacking energy: -875.038 Base-Backbone interact. energy: 1.164 local terms energy: -907.519179 where: bonds (distance) C4'-P energy: -167.598 bonds (distance) P-C4' energy: -162.146 flat angles C4'-P-C4' energy: -188.703 flat angles P-C4'-P energy: -138.800 tors. eta vs tors. theta energy: -250.272 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2800.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.218547 (E_RNA) where: Base-Base interactions energy: -1877.572 where: short stacking energy: -853.686 Base-Backbone interact. energy: -2.297 local terms energy: -924.349843 where: bonds (distance) C4'-P energy: -173.095 bonds (distance) P-C4' energy: -170.633 flat angles C4'-P-C4' energy: -193.180 flat angles P-C4'-P energy: -128.853 tors. eta vs tors. theta energy: -258.590 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2654.709657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.709657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.156905 (E_RNA) where: Base-Base interactions energy: -1837.426 where: short stacking energy: -755.337 Base-Backbone interact. energy: -3.480 local terms energy: -819.250814 where: bonds (distance) C4'-P energy: -156.080 bonds (distance) P-C4' energy: -147.540 flat angles C4'-P-C4' energy: -175.507 flat angles P-C4'-P energy: -115.712 tors. eta vs tors. theta energy: -224.412 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2518.253926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.253926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.173672 (E_RNA) where: Base-Base interactions energy: -1733.862 where: short stacking energy: -717.493 Base-Backbone interact. energy: -0.172 local terms energy: -789.139785 where: bonds (distance) C4'-P energy: -151.995 bonds (distance) P-C4' energy: -154.848 flat angles C4'-P-C4' energy: -181.929 flat angles P-C4'-P energy: -96.493 tors. eta vs tors. theta energy: -203.876 Dist. restrs. and SS energy: 4.920 (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: 107 Temperature: 1.150000 Total energy: -2407.685966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.685966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.488579 (E_RNA) where: Base-Base interactions energy: -1695.991 where: short stacking energy: -718.797 Base-Backbone interact. energy: -2.905 local terms energy: -713.593104 where: bonds (distance) C4'-P energy: -138.965 bonds (distance) P-C4' energy: -112.003 flat angles C4'-P-C4' energy: -144.953 flat angles P-C4'-P energy: -113.724 tors. eta vs tors. theta energy: -203.949 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2435.343783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.343783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.890075 (E_RNA) where: Base-Base interactions energy: -1714.023 where: short stacking energy: -714.083 Base-Backbone interact. energy: 0.000 local terms energy: -726.867200 where: bonds (distance) C4'-P energy: -129.069 bonds (distance) P-C4' energy: -133.734 flat angles C4'-P-C4' energy: -162.685 flat angles P-C4'-P energy: -85.471 tors. eta vs tors. theta energy: -215.907 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2195.207208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.207208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.219798 (E_RNA) where: Base-Base interactions energy: -1535.363 where: short stacking energy: -631.631 Base-Backbone interact. energy: -1.644 local terms energy: -663.212845 where: bonds (distance) C4'-P energy: -120.450 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -88.371 tors. eta vs tors. theta energy: -180.997 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2076.335669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.335669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.556233 (E_RNA) where: Base-Base interactions energy: -1421.257 where: short stacking energy: -567.618 Base-Backbone interact. energy: 3.929 local terms energy: -664.227709 where: bonds (distance) C4'-P energy: -107.454 bonds (distance) P-C4' energy: -154.851 flat angles C4'-P-C4' energy: -157.417 flat angles P-C4'-P energy: -108.210 tors. eta vs tors. theta energy: -136.295 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1937.546795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.546795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.643266 (E_RNA) where: Base-Base interactions energy: -1304.748 where: short stacking energy: -529.805 Base-Backbone interact. energy: 1.054 local terms energy: -646.949916 where: bonds (distance) C4'-P energy: -135.094 bonds (distance) P-C4' energy: -152.898 flat angles C4'-P-C4' energy: -136.577 flat angles P-C4'-P energy: -90.140 tors. eta vs tors. theta energy: -132.241 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2998.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.991034 (E_RNA) where: Base-Base interactions energy: -2061.532 where: short stacking energy: -888.349 Base-Backbone interact. energy: -0.259 local terms energy: -939.199843 where: bonds (distance) C4'-P energy: -177.040 bonds (distance) P-C4' energy: -160.797 flat angles C4'-P-C4' energy: -199.979 flat angles P-C4'-P energy: -132.250 tors. eta vs tors. theta energy: -269.133 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2892.357327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.357327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.503301 (E_RNA) where: Base-Base interactions energy: -1965.791 where: short stacking energy: -874.554 Base-Backbone interact. energy: -3.129 local terms energy: -928.583176 where: bonds (distance) C4'-P energy: -172.841 bonds (distance) P-C4' energy: -163.990 flat angles C4'-P-C4' energy: -188.483 flat angles P-C4'-P energy: -141.315 tors. eta vs tors. theta energy: -261.954 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: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2813.207289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.113940 (E_RNA) where: Base-Base interactions energy: -1923.371 where: short stacking energy: -845.920 Base-Backbone interact. energy: -2.294 local terms energy: -890.448464 where: bonds (distance) C4'-P energy: -149.583 bonds (distance) P-C4' energy: -169.943 flat angles C4'-P-C4' energy: -197.580 flat angles P-C4'-P energy: -125.673 tors. eta vs tors. theta energy: -247.670 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2691.564563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.564563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.661971 (E_RNA) where: Base-Base interactions energy: -1839.522 where: short stacking energy: -779.044 Base-Backbone interact. energy: -1.842 local terms energy: -858.297924 where: bonds (distance) C4'-P energy: -147.424 bonds (distance) P-C4' energy: -174.390 flat angles C4'-P-C4' energy: -182.051 flat angles P-C4'-P energy: -114.442 tors. eta vs tors. theta energy: -239.991 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2543.935594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.935594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.666227 (E_RNA) where: Base-Base interactions energy: -1728.036 where: short stacking energy: -728.936 Base-Backbone interact. energy: -2.469 local terms energy: -818.161427 where: bonds (distance) C4'-P energy: -133.187 bonds (distance) P-C4' energy: -171.318 flat angles C4'-P-C4' energy: -174.862 flat angles P-C4'-P energy: -121.333 tors. eta vs tors. theta energy: -217.460 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2404.810065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.937973 (E_RNA) where: Base-Base interactions energy: -1659.038 where: short stacking energy: -660.310 Base-Backbone interact. energy: -3.656 local terms energy: -745.244184 where: bonds (distance) C4'-P energy: -150.762 bonds (distance) P-C4' energy: -143.032 flat angles C4'-P-C4' energy: -165.513 flat angles P-C4'-P energy: -105.029 tors. eta vs tors. theta energy: -180.909 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2378.251791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.544106 (E_RNA) where: Base-Base interactions energy: -1623.051 where: short stacking energy: -674.929 Base-Backbone interact. energy: -1.503 local terms energy: -762.989647 where: bonds (distance) C4'-P energy: -146.319 bonds (distance) P-C4' energy: -134.351 flat angles C4'-P-C4' energy: -174.898 flat angles P-C4'-P energy: -108.695 tors. eta vs tors. theta energy: -198.727 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2147.989356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.989356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.784354 (E_RNA) where: Base-Base interactions energy: -1473.100 where: short stacking energy: -630.188 Base-Backbone interact. energy: -1.644 local terms energy: -678.040726 where: bonds (distance) C4'-P energy: -125.060 bonds (distance) P-C4' energy: -140.522 flat angles C4'-P-C4' energy: -156.834 flat angles P-C4'-P energy: -87.045 tors. eta vs tors. theta energy: -168.579 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2094.373576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.373576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.388481 (E_RNA) where: Base-Base interactions energy: -1409.874 where: short stacking energy: -585.087 Base-Backbone interact. energy: -2.862 local terms energy: -690.652838 where: bonds (distance) C4'-P energy: -141.378 bonds (distance) P-C4' energy: -145.365 flat angles C4'-P-C4' energy: -151.142 flat angles P-C4'-P energy: -78.385 tors. eta vs tors. theta energy: -174.383 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1951.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.281056 (E_RNA) where: Base-Base interactions energy: -1351.388 where: short stacking energy: -532.059 Base-Backbone interact. energy: 1.013 local terms energy: -620.906866 where: bonds (distance) C4'-P energy: -117.863 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -143.194 flat angles P-C4'-P energy: -92.578 tors. eta vs tors. theta energy: -136.018 Dist. restrs. and SS energy: 19.738 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2962.572158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.572158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.952571 (E_RNA) where: Base-Base interactions energy: -2055.482 where: short stacking energy: -888.549 Base-Backbone interact. energy: 5.588 local terms energy: -916.058365 where: bonds (distance) C4'-P energy: -170.650 bonds (distance) P-C4' energy: -173.747 flat angles C4'-P-C4' energy: -191.894 flat angles P-C4'-P energy: -125.050 tors. eta vs tors. theta energy: -254.717 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2845.913645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.913645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.236233 (E_RNA) where: Base-Base interactions energy: -1932.135 where: short stacking energy: -843.216 Base-Backbone interact. energy: -1.472 local terms energy: -915.629833 where: bonds (distance) C4'-P energy: -174.135 bonds (distance) P-C4' energy: -157.095 flat angles C4'-P-C4' energy: -199.438 flat angles P-C4'-P energy: -137.486 tors. eta vs tors. theta energy: -247.476 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2761.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.970561 (E_RNA) where: Base-Base interactions energy: -1901.354 where: short stacking energy: -831.542 Base-Backbone interact. energy: 0.871 local terms energy: -864.487431 where: bonds (distance) C4'-P energy: -155.516 bonds (distance) P-C4' energy: -157.672 flat angles C4'-P-C4' energy: -195.255 flat angles P-C4'-P energy: -111.896 tors. eta vs tors. theta energy: -244.149 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2679.289281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.289281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.494232 (E_RNA) where: Base-Base interactions energy: -1840.057 where: short stacking energy: -799.725 Base-Backbone interact. energy: -1.738 local terms energy: -843.699210 where: bonds (distance) C4'-P energy: -145.890 bonds (distance) P-C4' energy: -169.037 flat angles C4'-P-C4' energy: -184.404 flat angles P-C4'-P energy: -108.355 tors. eta vs tors. theta energy: -236.013 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2512.589232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.589232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.568478 (E_RNA) where: Base-Base interactions energy: -1703.573 where: short stacking energy: -723.099 Base-Backbone interact. energy: -1.553 local terms energy: -811.442492 where: bonds (distance) C4'-P energy: -151.121 bonds (distance) P-C4' energy: -147.510 flat angles C4'-P-C4' energy: -178.653 flat angles P-C4'-P energy: -131.877 tors. eta vs tors. theta energy: -202.281 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2390.069534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.069534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.709049 (E_RNA) where: Base-Base interactions energy: -1654.885 where: short stacking energy: -696.551 Base-Backbone interact. energy: 3.597 local terms energy: -743.421534 where: bonds (distance) C4'-P energy: -132.392 bonds (distance) P-C4' energy: -146.978 flat angles C4'-P-C4' energy: -175.812 flat angles P-C4'-P energy: -89.386 tors. eta vs tors. theta energy: -198.854 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2406.708078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.708078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.130345 (E_RNA) where: Base-Base interactions energy: -1667.923 where: short stacking energy: -683.981 Base-Backbone interact. energy: -2.513 local terms energy: -744.694795 where: bonds (distance) C4'-P energy: -145.173 bonds (distance) P-C4' energy: -153.773 flat angles C4'-P-C4' energy: -172.215 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -184.732 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2204.839945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.276198 (E_RNA) where: Base-Base interactions energy: -1500.548 where: short stacking energy: -612.155 Base-Backbone interact. energy: -4.735 local terms energy: -701.992823 where: bonds (distance) C4'-P energy: -138.933 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -160.907 flat angles P-C4'-P energy: -95.561 tors. eta vs tors. theta energy: -167.827 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2085.117878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.117878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.773310 (E_RNA) where: Base-Base interactions energy: -1429.731 where: short stacking energy: -616.554 Base-Backbone interact. energy: -1.022 local terms energy: -658.020773 where: bonds (distance) C4'-P energy: -125.982 bonds (distance) P-C4' energy: -142.397 flat angles C4'-P-C4' energy: -144.414 flat angles P-C4'-P energy: -83.693 tors. eta vs tors. theta energy: -161.535 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1949.380706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.380706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.944968 (E_RNA) where: Base-Base interactions energy: -1350.412 where: short stacking energy: -543.551 Base-Backbone interact. energy: 2.069 local terms energy: -613.601995 where: bonds (distance) C4'-P energy: -120.810 bonds (distance) P-C4' energy: -136.127 flat angles C4'-P-C4' energy: -156.117 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -127.964 Dist. restrs. and SS energy: 12.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2997.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.132069 (E_RNA) where: Base-Base interactions energy: -2081.508 where: short stacking energy: -886.649 Base-Backbone interact. energy: -0.993 local terms energy: -918.631457 where: bonds (distance) C4'-P energy: -160.516 bonds (distance) P-C4' energy: -169.914 flat angles C4'-P-C4' energy: -186.353 flat angles P-C4'-P energy: -140.304 tors. eta vs tors. theta energy: -261.545 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2835.077944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.077944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.419458 (E_RNA) where: Base-Base interactions energy: -1929.156 where: short stacking energy: -850.196 Base-Backbone interact. energy: -0.438 local terms energy: -908.825633 where: bonds (distance) C4'-P energy: -161.761 bonds (distance) P-C4' energy: -173.503 flat angles C4'-P-C4' energy: -191.580 flat angles P-C4'-P energy: -135.129 tors. eta vs tors. theta energy: -246.851 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2783.844522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.844522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.703471 (E_RNA) where: Base-Base interactions energy: -1897.666 where: short stacking energy: -838.698 Base-Backbone interact. energy: -1.907 local terms energy: -887.130213 where: bonds (distance) C4'-P energy: -151.573 bonds (distance) P-C4' energy: -156.857 flat angles C4'-P-C4' energy: -188.788 flat angles P-C4'-P energy: -143.990 tors. eta vs tors. theta energy: -245.922 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2697.011796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.011796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.447513 (E_RNA) where: Base-Base interactions energy: -1835.403 where: short stacking energy: -776.920 Base-Backbone interact. energy: -0.147 local terms energy: -866.897339 where: bonds (distance) C4'-P energy: -158.893 bonds (distance) P-C4' energy: -161.696 flat angles C4'-P-C4' energy: -180.654 flat angles P-C4'-P energy: -133.445 tors. eta vs tors. theta energy: -232.210 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2511.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.103497 (E_RNA) where: Base-Base interactions energy: -1726.973 where: short stacking energy: -721.880 Base-Backbone interact. energy: 1.185 local terms energy: -790.314949 where: bonds (distance) C4'-P energy: -165.341 bonds (distance) P-C4' energy: -141.408 flat angles C4'-P-C4' energy: -174.727 flat angles P-C4'-P energy: -116.902 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2385.290821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.290821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.449055 (E_RNA) where: Base-Base interactions energy: -1635.053 where: short stacking energy: -692.135 Base-Backbone interact. energy: -2.486 local terms energy: -752.909496 where: bonds (distance) C4'-P energy: -152.610 bonds (distance) P-C4' energy: -151.076 flat angles C4'-P-C4' energy: -167.281 flat angles P-C4'-P energy: -105.192 tors. eta vs tors. theta energy: -176.750 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2374.717327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.717327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.725877 (E_RNA) where: Base-Base interactions energy: -1635.826 where: short stacking energy: -650.373 Base-Backbone interact. energy: -3.317 local terms energy: -741.582306 where: bonds (distance) C4'-P energy: -149.396 bonds (distance) P-C4' energy: -140.487 flat angles C4'-P-C4' energy: -162.034 flat angles P-C4'-P energy: -105.465 tors. eta vs tors. theta energy: -184.200 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2184.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.596682 (E_RNA) where: Base-Base interactions energy: -1537.688 where: short stacking energy: -623.320 Base-Backbone interact. energy: -4.059 local terms energy: -646.849876 where: bonds (distance) C4'-P energy: -127.840 bonds (distance) P-C4' energy: -137.694 flat angles C4'-P-C4' energy: -144.620 flat angles P-C4'-P energy: -85.931 tors. eta vs tors. theta energy: -150.765 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2095.962903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.962903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.114938 (E_RNA) where: Base-Base interactions energy: -1460.612 where: short stacking energy: -618.111 Base-Backbone interact. energy: -1.953 local terms energy: -642.549585 where: bonds (distance) C4'-P energy: -115.500 bonds (distance) P-C4' energy: -138.710 flat angles C4'-P-C4' energy: -144.830 flat angles P-C4'-P energy: -83.348 tors. eta vs tors. theta energy: -160.162 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1933.124700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.124700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.752937 (E_RNA) where: Base-Base interactions energy: -1353.780 where: short stacking energy: -550.284 Base-Backbone interact. energy: 7.563 local terms energy: -607.536078 where: bonds (distance) C4'-P energy: -110.661 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -127.344 flat angles P-C4'-P energy: -96.785 tors. eta vs tors. theta energy: -146.540 Dist. restrs. and SS energy: 20.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2979.624033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.624033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.183077 (E_RNA) where: Base-Base interactions energy: -2051.049 where: short stacking energy: -882.554 Base-Backbone interact. energy: -4.551 local terms energy: -925.582976 where: bonds (distance) C4'-P energy: -153.800 bonds (distance) P-C4' energy: -179.551 flat angles C4'-P-C4' energy: -196.579 flat angles P-C4'-P energy: -134.716 tors. eta vs tors. theta energy: -260.938 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2853.195487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.195487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.114659 (E_RNA) where: Base-Base interactions energy: -1916.847 where: short stacking energy: -843.819 Base-Backbone interact. energy: -1.410 local terms energy: -937.857552 where: bonds (distance) C4'-P energy: -170.170 bonds (distance) P-C4' energy: -187.495 flat angles C4'-P-C4' energy: -194.033 flat angles P-C4'-P energy: -127.975 tors. eta vs tors. theta energy: -258.183 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2781.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.019090 (E_RNA) where: Base-Base interactions energy: -1907.308 where: short stacking energy: -856.828 Base-Backbone interact. energy: -4.066 local terms energy: -872.645174 where: bonds (distance) C4'-P energy: -155.861 bonds (distance) P-C4' energy: -162.147 flat angles C4'-P-C4' energy: -189.277 flat angles P-C4'-P energy: -112.179 tors. eta vs tors. theta energy: -253.182 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2654.619804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.619804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.120611 (E_RNA) where: Base-Base interactions energy: -1837.380 where: short stacking energy: -780.028 Base-Backbone interact. energy: -0.043 local terms energy: -823.698278 where: bonds (distance) C4'-P energy: -158.084 bonds (distance) P-C4' energy: -136.756 flat angles C4'-P-C4' energy: -185.622 flat angles P-C4'-P energy: -103.580 tors. eta vs tors. theta energy: -239.657 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2475.125217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.125217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.207984 (E_RNA) where: Base-Base interactions energy: -1726.217 where: short stacking energy: -761.558 Base-Backbone interact. energy: 8.426 local terms energy: -761.416475 where: bonds (distance) C4'-P energy: -130.192 bonds (distance) P-C4' energy: -143.840 flat angles C4'-P-C4' energy: -163.053 flat angles P-C4'-P energy: -112.692 tors. eta vs tors. theta energy: -211.640 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2398.458707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.458707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.572564 (E_RNA) where: Base-Base interactions energy: -1654.406 where: short stacking energy: -681.372 Base-Backbone interact. energy: 1.148 local terms energy: -747.314676 where: bonds (distance) C4'-P energy: -130.383 bonds (distance) P-C4' energy: -146.098 flat angles C4'-P-C4' energy: -160.806 flat angles P-C4'-P energy: -121.520 tors. eta vs tors. theta energy: -188.508 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2372.601695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.601695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.293858 (E_RNA) where: Base-Base interactions energy: -1638.187 where: short stacking energy: -688.826 Base-Backbone interact. energy: 0.514 local terms energy: -738.620703 where: bonds (distance) C4'-P energy: -152.077 bonds (distance) P-C4' energy: -122.761 flat angles C4'-P-C4' energy: -171.107 flat angles P-C4'-P energy: -104.995 tors. eta vs tors. theta energy: -187.681 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2203.026715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.026715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.090601 (E_RNA) where: Base-Base interactions energy: -1532.630 where: short stacking energy: -661.249 Base-Backbone interact. energy: -2.929 local terms energy: -671.532170 where: bonds (distance) C4'-P energy: -132.845 bonds (distance) P-C4' energy: -131.024 flat angles C4'-P-C4' energy: -143.821 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -178.764 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2045.241458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.241458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.252630 (E_RNA) where: Base-Base interactions energy: -1387.450 where: short stacking energy: -575.746 Base-Backbone interact. energy: -1.375 local terms energy: -663.427517 where: bonds (distance) C4'-P energy: -122.255 bonds (distance) P-C4' energy: -136.895 flat angles C4'-P-C4' energy: -165.134 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -148.571 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1882.317888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.317888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.653716 (E_RNA) where: Base-Base interactions energy: -1313.707 where: short stacking energy: -525.949 Base-Backbone interact. energy: 10.649 local terms energy: -593.595215 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -141.703 flat angles C4'-P-C4' energy: -139.100 flat angles P-C4'-P energy: -87.825 tors. eta vs tors. theta energy: -116.213 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -3015.897822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.897822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.360709 (E_RNA) where: Base-Base interactions energy: -2041.520 where: short stacking energy: -879.720 Base-Backbone interact. energy: -4.948 local terms energy: -971.893338 where: bonds (distance) C4'-P energy: -173.689 bonds (distance) P-C4' energy: -181.973 flat angles C4'-P-C4' energy: -202.896 flat angles P-C4'-P energy: -154.468 tors. eta vs tors. theta energy: -258.868 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2861.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.384340 (E_RNA) where: Base-Base interactions energy: -1948.627 where: short stacking energy: -861.746 Base-Backbone interact. energy: -2.076 local terms energy: -913.681190 where: bonds (distance) C4'-P energy: -164.879 bonds (distance) P-C4' energy: -169.553 flat angles C4'-P-C4' energy: -194.537 flat angles P-C4'-P energy: -131.384 tors. eta vs tors. theta energy: -253.329 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2753.173810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.173810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.128864 (E_RNA) where: Base-Base interactions energy: -1896.368 where: short stacking energy: -824.949 Base-Backbone interact. energy: -2.955 local terms energy: -856.806083 where: bonds (distance) C4'-P energy: -158.643 bonds (distance) P-C4' energy: -165.221 flat angles C4'-P-C4' energy: -181.361 flat angles P-C4'-P energy: -122.216 tors. eta vs tors. theta energy: -229.365 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2697.864317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.864317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.668677 (E_RNA) where: Base-Base interactions energy: -1880.235 where: short stacking energy: -807.410 Base-Backbone interact. energy: 0.718 local terms energy: -824.152295 where: bonds (distance) C4'-P energy: -161.288 bonds (distance) P-C4' energy: -134.001 flat angles C4'-P-C4' energy: -193.533 flat angles P-C4'-P energy: -104.339 tors. eta vs tors. theta energy: -230.991 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2483.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.731014 (E_RNA) where: Base-Base interactions energy: -1707.144 where: short stacking energy: -715.463 Base-Backbone interact. energy: 3.837 local terms energy: -783.423801 where: bonds (distance) C4'-P energy: -130.208 bonds (distance) P-C4' energy: -151.083 flat angles C4'-P-C4' energy: -180.502 flat angles P-C4'-P energy: -109.629 tors. eta vs tors. theta energy: -212.002 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2415.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.179674 (E_RNA) where: Base-Base interactions energy: -1615.526 where: short stacking energy: -700.880 Base-Backbone interact. energy: -1.745 local terms energy: -803.908553 where: bonds (distance) C4'-P energy: -161.878 bonds (distance) P-C4' energy: -162.771 flat angles C4'-P-C4' energy: -161.400 flat angles P-C4'-P energy: -116.212 tors. eta vs tors. theta energy: -201.648 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2335.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.017030 (E_RNA) where: Base-Base interactions energy: -1611.914 where: short stacking energy: -656.998 Base-Backbone interact. energy: 4.016 local terms energy: -734.119592 where: bonds (distance) C4'-P energy: -146.139 bonds (distance) P-C4' energy: -126.755 flat angles C4'-P-C4' energy: -168.986 flat angles P-C4'-P energy: -112.525 tors. eta vs tors. theta energy: -179.714 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2174.070644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.070644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.585028 (E_RNA) where: Base-Base interactions energy: -1520.977 where: short stacking energy: -641.434 Base-Backbone interact. energy: -1.441 local terms energy: -660.166943 where: bonds (distance) C4'-P energy: -127.812 bonds (distance) P-C4' energy: -123.929 flat angles C4'-P-C4' energy: -147.824 flat angles P-C4'-P energy: -87.716 tors. eta vs tors. theta energy: -172.886 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2042.764106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.764106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.334861 (E_RNA) where: Base-Base interactions energy: -1418.401 where: short stacking energy: -586.697 Base-Backbone interact. energy: 2.810 local terms energy: -639.744407 where: bonds (distance) C4'-P energy: -141.438 bonds (distance) P-C4' energy: -137.301 flat angles C4'-P-C4' energy: -134.145 flat angles P-C4'-P energy: -77.505 tors. eta vs tors. theta energy: -149.354 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1849.124464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.124464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.904638 (E_RNA) where: Base-Base interactions energy: -1226.575 where: short stacking energy: -522.720 Base-Backbone interact. energy: -3.313 local terms energy: -653.016688 where: bonds (distance) C4'-P energy: -134.352 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -153.348 flat angles P-C4'-P energy: -106.690 tors. eta vs tors. theta energy: -129.080 Dist. restrs. and SS energy: 33.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2976.857997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.857997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.338926 (E_RNA) where: Base-Base interactions energy: -2038.714 where: short stacking energy: -882.781 Base-Backbone interact. energy: -1.536 local terms energy: -939.088701 where: bonds (distance) C4'-P energy: -164.356 bonds (distance) P-C4' energy: -180.262 flat angles C4'-P-C4' energy: -200.049 flat angles P-C4'-P energy: -136.608 tors. eta vs tors. theta energy: -257.813 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2815.247237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.247237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.448859 (E_RNA) where: Base-Base interactions energy: -1922.484 where: short stacking energy: -836.327 Base-Backbone interact. energy: 0.416 local terms energy: -896.380924 where: bonds (distance) C4'-P energy: -174.204 bonds (distance) P-C4' energy: -161.685 flat angles C4'-P-C4' energy: -182.031 flat angles P-C4'-P energy: -127.508 tors. eta vs tors. theta energy: -250.954 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2753.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.197127 (E_RNA) where: Base-Base interactions energy: -1888.351 where: short stacking energy: -843.725 Base-Backbone interact. energy: 0.792 local terms energy: -868.637532 where: bonds (distance) C4'-P energy: -147.490 bonds (distance) P-C4' energy: -177.926 flat angles C4'-P-C4' energy: -190.642 flat angles P-C4'-P energy: -109.630 tors. eta vs tors. theta energy: -242.949 Dist. restrs. and SS energy: 3.100 (S_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: 113 Temperature: 1.050000 Total energy: -2731.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.092833 (E_RNA) where: Base-Base interactions energy: -1889.802 where: short stacking energy: -797.983 Base-Backbone interact. energy: -4.087 local terms energy: -845.203996 where: bonds (distance) C4'-P energy: -151.506 bonds (distance) P-C4' energy: -166.796 flat angles C4'-P-C4' energy: -185.173 flat angles P-C4'-P energy: -109.045 tors. eta vs tors. theta energy: -232.684 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2517.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.741557 (E_RNA) where: Base-Base interactions energy: -1735.865 where: short stacking energy: -743.445 Base-Backbone interact. energy: 1.102 local terms energy: -785.978160 where: bonds (distance) C4'-P energy: -152.582 bonds (distance) P-C4' energy: -150.553 flat angles C4'-P-C4' energy: -151.997 flat angles P-C4'-P energy: -113.078 tors. eta vs tors. theta energy: -217.768 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2427.427274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.427274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.427159 (E_RNA) where: Base-Base interactions energy: -1664.382 where: short stacking energy: -720.667 Base-Backbone interact. energy: 1.221 local terms energy: -767.265950 where: bonds (distance) C4'-P energy: -131.689 bonds (distance) P-C4' energy: -142.115 flat angles C4'-P-C4' energy: -168.631 flat angles P-C4'-P energy: -122.739 tors. eta vs tors. theta energy: -202.092 Dist. restrs. and SS energy: 3.000 (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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2385.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.536003 (E_RNA) where: Base-Base interactions energy: -1621.861 where: short stacking energy: -659.228 Base-Backbone interact. energy: 4.300 local terms energy: -772.975204 where: bonds (distance) C4'-P energy: -137.334 bonds (distance) P-C4' energy: -165.024 flat angles C4'-P-C4' energy: -163.965 flat angles P-C4'-P energy: -115.285 tors. eta vs tors. theta energy: -191.367 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2214.968141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.968141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.498914 (E_RNA) where: Base-Base interactions energy: -1525.990 where: short stacking energy: -655.182 Base-Backbone interact. energy: 2.004 local terms energy: -694.513092 where: bonds (distance) C4'-P energy: -107.590 bonds (distance) P-C4' energy: -141.291 flat angles C4'-P-C4' energy: -140.890 flat angles P-C4'-P energy: -115.543 tors. eta vs tors. theta energy: -189.198 Dist. restrs. and SS energy: 3.531 (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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2086.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.560232 (E_RNA) where: Base-Base interactions energy: -1437.594 where: short stacking energy: -574.770 Base-Backbone interact. energy: 1.462 local terms energy: -655.427818 where: bonds (distance) C4'-P energy: -122.917 bonds (distance) P-C4' energy: -150.793 flat angles C4'-P-C4' energy: -144.965 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -160.450 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1975.916961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.916961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.740985 (E_RNA) where: Base-Base interactions energy: -1346.588 where: short stacking energy: -540.520 Base-Backbone interact. energy: 0.602 local terms energy: -640.755111 where: bonds (distance) C4'-P energy: -137.744 bonds (distance) P-C4' energy: -126.458 flat angles C4'-P-C4' energy: -153.386 flat angles P-C4'-P energy: -70.897 tors. eta vs tors. theta energy: -152.270 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2997.468416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.468416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.193862 (E_RNA) where: Base-Base interactions energy: -2077.057 where: short stacking energy: -900.228 Base-Backbone interact. energy: -2.436 local terms energy: -921.700572 where: bonds (distance) C4'-P energy: -152.523 bonds (distance) P-C4' energy: -169.614 flat angles C4'-P-C4' energy: -200.106 flat angles P-C4'-P energy: -136.600 tors. eta vs tors. theta energy: -262.858 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2850.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.238016 (E_RNA) where: Base-Base interactions energy: -1930.418 where: short stacking energy: -877.582 Base-Backbone interact. energy: 2.283 local terms energy: -925.102400 where: bonds (distance) C4'-P energy: -169.408 bonds (distance) P-C4' energy: -177.718 flat angles C4'-P-C4' energy: -193.830 flat angles P-C4'-P energy: -132.265 tors. eta vs tors. theta energy: -251.881 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2781.501940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.501940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.772659 (E_RNA) where: Base-Base interactions energy: -1919.839 where: short stacking energy: -824.245 Base-Backbone interact. energy: -4.874 local terms energy: -863.060306 where: bonds (distance) C4'-P energy: -159.960 bonds (distance) P-C4' energy: -148.676 flat angles C4'-P-C4' energy: -184.650 flat angles P-C4'-P energy: -121.767 tors. eta vs tors. theta energy: -248.008 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2678.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.688527 (E_RNA) where: Base-Base interactions energy: -1853.874 where: short stacking energy: -804.912 Base-Backbone interact. energy: -3.391 local terms energy: -823.423465 where: bonds (distance) C4'-P energy: -161.776 bonds (distance) P-C4' energy: -151.666 flat angles C4'-P-C4' energy: -177.121 flat angles P-C4'-P energy: -110.834 tors. eta vs tors. theta energy: -222.026 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2533.973870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.973870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.289869 (E_RNA) where: Base-Base interactions energy: -1718.854 where: short stacking energy: -750.731 Base-Backbone interact. energy: 3.393 local terms energy: -821.828224 where: bonds (distance) C4'-P energy: -160.417 bonds (distance) P-C4' energy: -167.579 flat angles C4'-P-C4' energy: -172.002 flat angles P-C4'-P energy: -100.004 tors. eta vs tors. theta energy: -221.825 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2442.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.500206 (E_RNA) where: Base-Base interactions energy: -1677.425 where: short stacking energy: -684.439 Base-Backbone interact. energy: 0.929 local terms energy: -769.004345 where: bonds (distance) C4'-P energy: -145.652 bonds (distance) P-C4' energy: -154.110 flat angles C4'-P-C4' energy: -161.598 flat angles P-C4'-P energy: -107.031 tors. eta vs tors. theta energy: -200.614 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2375.041198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.041198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.094448 (E_RNA) where: Base-Base interactions energy: -1623.558 where: short stacking energy: -657.357 Base-Backbone interact. energy: 5.619 local terms energy: -760.154825 where: bonds (distance) C4'-P energy: -137.409 bonds (distance) P-C4' energy: -167.075 flat angles C4'-P-C4' energy: -165.442 flat angles P-C4'-P energy: -97.149 tors. eta vs tors. theta energy: -193.080 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2220.655544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.655544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.386930 (E_RNA) where: Base-Base interactions energy: -1500.636 where: short stacking energy: -656.650 Base-Backbone interact. energy: 0.141 local terms energy: -723.891898 where: bonds (distance) C4'-P energy: -147.118 bonds (distance) P-C4' energy: -136.034 flat angles C4'-P-C4' energy: -159.909 flat angles P-C4'-P energy: -100.710 tors. eta vs tors. theta energy: -180.121 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2086.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.550539 (E_RNA) where: Base-Base interactions energy: -1443.583 where: short stacking energy: -580.352 Base-Backbone interact. energy: 2.325 local terms energy: -650.293093 where: bonds (distance) C4'-P energy: -123.660 bonds (distance) P-C4' energy: -131.370 flat angles C4'-P-C4' energy: -160.080 flat angles P-C4'-P energy: -87.551 tors. eta vs tors. theta energy: -147.632 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1986.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.779852 (E_RNA) where: Base-Base interactions energy: -1337.045 where: short stacking energy: -537.660 Base-Backbone interact. energy: 1.564 local terms energy: -657.298970 where: bonds (distance) C4'-P energy: -144.070 bonds (distance) P-C4' energy: -125.733 flat angles C4'-P-C4' energy: -135.879 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -156.709 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2955.638411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.638411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.040366 (E_RNA) where: Base-Base interactions energy: -2020.371 where: short stacking energy: -883.844 Base-Backbone interact. energy: -0.224 local terms energy: -937.445493 where: bonds (distance) C4'-P energy: -174.626 bonds (distance) P-C4' energy: -172.584 flat angles C4'-P-C4' energy: -197.225 flat angles P-C4'-P energy: -128.540 tors. eta vs tors. theta energy: -264.471 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2866.274798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.274798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.134381 (E_RNA) where: Base-Base interactions energy: -1946.769 where: short stacking energy: -854.552 Base-Backbone interact. energy: -0.177 local terms energy: -923.187519 where: bonds (distance) C4'-P energy: -162.968 bonds (distance) P-C4' energy: -172.739 flat angles C4'-P-C4' energy: -196.604 flat angles P-C4'-P energy: -124.064 tors. eta vs tors. theta energy: -266.813 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2801.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.532875 (E_RNA) where: Base-Base interactions energy: -1934.631 where: short stacking energy: -848.615 Base-Backbone interact. energy: 2.151 local terms energy: -876.052220 where: bonds (distance) C4'-P energy: -154.079 bonds (distance) P-C4' energy: -160.070 flat angles C4'-P-C4' energy: -194.371 flat angles P-C4'-P energy: -122.587 tors. eta vs tors. theta energy: -244.944 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2696.092938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.002141 (E_RNA) where: Base-Base interactions energy: -1855.398 where: short stacking energy: -839.317 Base-Backbone interact. energy: 1.938 local terms energy: -847.542160 where: bonds (distance) C4'-P energy: -144.650 bonds (distance) P-C4' energy: -143.703 flat angles C4'-P-C4' energy: -186.954 flat angles P-C4'-P energy: -125.475 tors. eta vs tors. theta energy: -246.761 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2557.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.490460 (E_RNA) where: Base-Base interactions energy: -1755.556 where: short stacking energy: -752.651 Base-Backbone interact. energy: -3.905 local terms energy: -800.029677 where: bonds (distance) C4'-P energy: -124.958 bonds (distance) P-C4' energy: -174.112 flat angles C4'-P-C4' energy: -161.486 flat angles P-C4'-P energy: -117.096 tors. eta vs tors. theta energy: -222.377 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2436.003067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.003067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.919584 (E_RNA) where: Base-Base interactions energy: -1682.812 where: short stacking energy: -711.335 Base-Backbone interact. energy: -0.384 local terms energy: -756.723880 where: bonds (distance) C4'-P energy: -131.318 bonds (distance) P-C4' energy: -155.254 flat angles C4'-P-C4' energy: -183.313 flat angles P-C4'-P energy: -91.814 tors. eta vs tors. theta energy: -195.026 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2368.083725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.083725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.178704 (E_RNA) where: Base-Base interactions energy: -1643.866 where: short stacking energy: -688.703 Base-Backbone interact. energy: -2.043 local terms energy: -731.270268 where: bonds (distance) C4'-P energy: -139.399 bonds (distance) P-C4' energy: -142.258 flat angles C4'-P-C4' energy: -149.828 flat angles P-C4'-P energy: -99.102 tors. eta vs tors. theta energy: -200.682 Dist. restrs. and SS energy: 9.095 (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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2256.475041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.475041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.428881 (E_RNA) where: Base-Base interactions energy: -1552.171 where: short stacking energy: -625.341 Base-Backbone interact. energy: -0.408 local terms energy: -706.849614 where: bonds (distance) C4'-P energy: -125.147 bonds (distance) P-C4' energy: -140.539 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -115.306 tors. eta vs tors. theta energy: -175.668 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2095.191648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.191648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.699123 (E_RNA) where: Base-Base interactions energy: -1455.260 where: short stacking energy: -584.229 Base-Backbone interact. energy: -0.552 local terms energy: -643.887417 where: bonds (distance) C4'-P energy: -112.259 bonds (distance) P-C4' energy: -135.219 flat angles C4'-P-C4' energy: -153.600 flat angles P-C4'-P energy: -96.783 tors. eta vs tors. theta energy: -146.026 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -2004.426247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.426247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.444126 (E_RNA) where: Base-Base interactions energy: -1402.309 where: short stacking energy: -556.046 Base-Backbone interact. energy: -4.522 local terms energy: -603.612829 where: bonds (distance) C4'-P energy: -100.981 bonds (distance) P-C4' energy: -141.325 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -89.986 tors. eta vs tors. theta energy: -132.802 Dist. restrs. and SS energy: 6.018 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2988.005733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.005733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.839832 (E_RNA) where: Base-Base interactions energy: -2077.900 where: short stacking energy: -897.475 Base-Backbone interact. energy: 1.763 local terms energy: -913.702428 where: bonds (distance) C4'-P energy: -161.256 bonds (distance) P-C4' energy: -170.230 flat angles C4'-P-C4' energy: -196.603 flat angles P-C4'-P energy: -123.225 tors. eta vs tors. theta energy: -262.389 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2805.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.134177 (E_RNA) where: Base-Base interactions energy: -1919.848 where: short stacking energy: -843.243 Base-Backbone interact. energy: -2.221 local terms energy: -886.064963 where: bonds (distance) C4'-P energy: -144.155 bonds (distance) P-C4' energy: -176.160 flat angles C4'-P-C4' energy: -188.409 flat angles P-C4'-P energy: -123.065 tors. eta vs tors. theta energy: -254.276 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2834.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.284164 (E_RNA) where: Base-Base interactions energy: -1970.352 where: short stacking energy: -839.014 Base-Backbone interact. energy: 0.089 local terms energy: -871.020228 where: bonds (distance) C4'-P energy: -147.581 bonds (distance) P-C4' energy: -157.290 flat angles C4'-P-C4' energy: -187.089 flat angles P-C4'-P energy: -120.075 tors. eta vs tors. theta energy: -258.985 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2693.161247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.161247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.322211 (E_RNA) where: Base-Base interactions energy: -1866.613 where: short stacking energy: -801.365 Base-Backbone interact. energy: -1.596 local terms energy: -829.113859 where: bonds (distance) C4'-P energy: -141.125 bonds (distance) P-C4' energy: -172.379 flat angles C4'-P-C4' energy: -171.500 flat angles P-C4'-P energy: -110.663 tors. eta vs tors. theta energy: -233.448 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2585.708635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.708635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.715323 (E_RNA) where: Base-Base interactions energy: -1816.731 where: short stacking energy: -794.912 Base-Backbone interact. energy: 0.186 local terms energy: -771.170630 where: bonds (distance) C4'-P energy: -130.861 bonds (distance) P-C4' energy: -155.922 flat angles C4'-P-C4' energy: -160.240 flat angles P-C4'-P energy: -106.459 tors. eta vs tors. theta energy: -217.689 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2440.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.988151 (E_RNA) where: Base-Base interactions energy: -1682.590 where: short stacking energy: -711.190 Base-Backbone interact. energy: 1.812 local terms energy: -763.210742 where: bonds (distance) C4'-P energy: -151.883 bonds (distance) P-C4' energy: -151.398 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -85.545 tors. eta vs tors. theta energy: -208.420 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2365.212368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.212368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.545511 (E_RNA) where: Base-Base interactions energy: -1607.440 where: short stacking energy: -680.641 Base-Backbone interact. energy: 1.354 local terms energy: -768.460012 where: bonds (distance) C4'-P energy: -142.746 bonds (distance) P-C4' energy: -159.821 flat angles C4'-P-C4' energy: -164.639 flat angles P-C4'-P energy: -112.046 tors. eta vs tors. theta energy: -189.207 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2239.642257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.642257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.726586 (E_RNA) where: Base-Base interactions energy: -1574.198 where: short stacking energy: -632.624 Base-Backbone interact. energy: -0.938 local terms energy: -670.589826 where: bonds (distance) C4'-P energy: -123.500 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -150.585 flat angles P-C4'-P energy: -91.900 tors. eta vs tors. theta energy: -165.468 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2072.111297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.111297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.968942 (E_RNA) where: Base-Base interactions energy: -1434.936 where: short stacking energy: -565.395 Base-Backbone interact. energy: -2.756 local terms energy: -640.277319 where: bonds (distance) C4'-P energy: -139.783 bonds (distance) P-C4' energy: -122.471 flat angles C4'-P-C4' energy: -158.352 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -139.930 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -2005.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.023677 (E_RNA) where: Base-Base interactions energy: -1348.468 where: short stacking energy: -557.929 Base-Backbone interact. energy: -0.392 local terms energy: -662.163491 where: bonds (distance) C4'-P energy: -114.372 bonds (distance) P-C4' energy: -157.653 flat angles C4'-P-C4' energy: -157.921 flat angles P-C4'-P energy: -80.953 tors. eta vs tors. theta energy: -151.264 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2939.014237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.014237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.799767 (E_RNA) where: Base-Base interactions energy: -1998.502 where: short stacking energy: -879.538 Base-Backbone interact. energy: 0.743 local terms energy: -944.040657 where: bonds (distance) C4'-P energy: -174.972 bonds (distance) P-C4' energy: -174.589 flat angles C4'-P-C4' energy: -202.699 flat angles P-C4'-P energy: -134.989 tors. eta vs tors. theta energy: -256.792 Dist. restrs. and SS energy: 2.786 (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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2809.400172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.400172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.342046 (E_RNA) where: Base-Base interactions energy: -1903.282 where: short stacking energy: -850.158 Base-Backbone interact. energy: -3.247 local terms energy: -905.813834 where: bonds (distance) C4'-P energy: -170.779 bonds (distance) P-C4' energy: -182.064 flat angles C4'-P-C4' energy: -186.286 flat angles P-C4'-P energy: -119.229 tors. eta vs tors. theta energy: -247.455 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2838.860920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.860920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.355039 (E_RNA) where: Base-Base interactions energy: -1980.394 where: short stacking energy: -864.288 Base-Backbone interact. energy: -0.536 local terms energy: -864.424981 where: bonds (distance) C4'-P energy: -145.178 bonds (distance) P-C4' energy: -151.031 flat angles C4'-P-C4' energy: -183.687 flat angles P-C4'-P energy: -123.427 tors. eta vs tors. theta energy: -261.102 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2707.177851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.177851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.895454 (E_RNA) where: Base-Base interactions energy: -1832.982 where: short stacking energy: -798.376 Base-Backbone interact. energy: -2.158 local terms energy: -874.755426 where: bonds (distance) C4'-P energy: -147.080 bonds (distance) P-C4' energy: -167.272 flat angles C4'-P-C4' energy: -194.141 flat angles P-C4'-P energy: -131.596 tors. eta vs tors. theta energy: -234.666 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2511.620145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.620145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.752614 (E_RNA) where: Base-Base interactions energy: -1719.145 where: short stacking energy: -735.679 Base-Backbone interact. energy: -3.759 local terms energy: -791.849123 where: bonds (distance) C4'-P energy: -153.277 bonds (distance) P-C4' energy: -143.025 flat angles C4'-P-C4' energy: -166.508 flat angles P-C4'-P energy: -118.782 tors. eta vs tors. theta energy: -210.257 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2402.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.154147 (E_RNA) where: Base-Base interactions energy: -1657.002 where: short stacking energy: -692.711 Base-Backbone interact. energy: -1.765 local terms energy: -748.387370 where: bonds (distance) C4'-P energy: -137.047 bonds (distance) P-C4' energy: -145.676 flat angles C4'-P-C4' energy: -172.183 flat angles P-C4'-P energy: -112.853 tors. eta vs tors. theta energy: -180.628 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2354.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.229166 (E_RNA) where: Base-Base interactions energy: -1604.300 where: short stacking energy: -676.470 Base-Backbone interact. energy: 0.954 local terms energy: -754.883057 where: bonds (distance) C4'-P energy: -130.210 bonds (distance) P-C4' energy: -164.165 flat angles C4'-P-C4' energy: -168.359 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -184.458 Dist. restrs. and SS energy: 3.594 (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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2188.103183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.103183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.680201 (E_RNA) where: Base-Base interactions energy: -1547.516 where: short stacking energy: -653.652 Base-Backbone interact. energy: 0.257 local terms energy: -644.421906 where: bonds (distance) C4'-P energy: -120.476 bonds (distance) P-C4' energy: -145.628 flat angles C4'-P-C4' energy: -122.756 flat angles P-C4'-P energy: -86.394 tors. eta vs tors. theta energy: -169.169 Dist. restrs. and SS energy: 3.577 (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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2085.603612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.603612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.824084 (E_RNA) where: Base-Base interactions energy: -1412.211 where: short stacking energy: -580.042 Base-Backbone interact. energy: -2.786 local terms energy: -677.827248 where: bonds (distance) C4'-P energy: -140.485 bonds (distance) P-C4' energy: -149.719 flat angles C4'-P-C4' energy: -133.721 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -149.060 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -2007.259104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.259104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.513859 (E_RNA) where: Base-Base interactions energy: -1394.906 where: short stacking energy: -560.712 Base-Backbone interact. energy: 3.579 local terms energy: -622.186666 where: bonds (distance) C4'-P energy: -124.402 bonds (distance) P-C4' energy: -143.695 flat angles C4'-P-C4' energy: -125.858 flat angles P-C4'-P energy: -92.314 tors. eta vs tors. theta energy: -135.918 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2938.836054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.836054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.615619 (E_RNA) where: Base-Base interactions energy: -2023.003 where: short stacking energy: -881.199 Base-Backbone interact. energy: -0.954 local terms energy: -916.658629 where: bonds (distance) C4'-P energy: -161.728 bonds (distance) P-C4' energy: -162.026 flat angles C4'-P-C4' energy: -203.285 flat angles P-C4'-P energy: -135.199 tors. eta vs tors. theta energy: -254.420 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2793.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.450003 (E_RNA) where: Base-Base interactions energy: -1891.908 where: short stacking energy: -838.300 Base-Backbone interact. energy: 0.693 local terms energy: -905.235393 where: bonds (distance) C4'-P energy: -164.785 bonds (distance) P-C4' energy: -179.687 flat angles C4'-P-C4' energy: -186.304 flat angles P-C4'-P energy: -126.138 tors. eta vs tors. theta energy: -248.321 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2839.461928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.461928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.006228 (E_RNA) where: Base-Base interactions energy: -1944.496 where: short stacking energy: -841.008 Base-Backbone interact. energy: -0.052 local terms energy: -898.458255 where: bonds (distance) C4'-P energy: -159.448 bonds (distance) P-C4' energy: -163.942 flat angles C4'-P-C4' energy: -187.105 flat angles P-C4'-P energy: -128.074 tors. eta vs tors. theta energy: -259.890 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2674.743589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.743589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.741441 (E_RNA) where: Base-Base interactions energy: -1846.465 where: short stacking energy: -786.970 Base-Backbone interact. energy: -2.053 local terms energy: -830.223881 where: bonds (distance) C4'-P energy: -158.377 bonds (distance) P-C4' energy: -152.172 flat angles C4'-P-C4' energy: -179.978 flat angles P-C4'-P energy: -118.575 tors. eta vs tors. theta energy: -221.121 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2537.292809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.292809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.207350 (E_RNA) where: Base-Base interactions energy: -1722.222 where: short stacking energy: -720.267 Base-Backbone interact. energy: -1.403 local terms energy: -817.581969 where: bonds (distance) C4'-P energy: -148.366 bonds (distance) P-C4' energy: -152.353 flat angles C4'-P-C4' energy: -179.473 flat angles P-C4'-P energy: -127.539 tors. eta vs tors. theta energy: -209.851 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2448.226579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.226579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.111008 (E_RNA) where: Base-Base interactions energy: -1704.962 where: short stacking energy: -719.021 Base-Backbone interact. energy: -2.509 local terms energy: -746.639642 where: bonds (distance) C4'-P energy: -144.637 bonds (distance) P-C4' energy: -139.444 flat angles C4'-P-C4' energy: -164.232 flat angles P-C4'-P energy: -97.978 tors. eta vs tors. theta energy: -200.349 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2355.613467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.613467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.635279 (E_RNA) where: Base-Base interactions energy: -1641.495 where: short stacking energy: -658.888 Base-Backbone interact. energy: 2.742 local terms energy: -719.882394 where: bonds (distance) C4'-P energy: -133.527 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -161.226 flat angles P-C4'-P energy: -97.378 tors. eta vs tors. theta energy: -191.294 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2208.089025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.869906 (E_RNA) where: Base-Base interactions energy: -1540.778 where: short stacking energy: -606.099 Base-Backbone interact. energy: 2.605 local terms energy: -672.696800 where: bonds (distance) C4'-P energy: -128.302 bonds (distance) P-C4' energy: -148.011 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -90.763 tors. eta vs tors. theta energy: -161.511 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2081.575535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.575535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.431754 (E_RNA) where: Base-Base interactions energy: -1419.987 where: short stacking energy: -572.825 Base-Backbone interact. energy: 0.708 local terms energy: -666.152500 where: bonds (distance) C4'-P energy: -157.893 bonds (distance) P-C4' energy: -149.440 flat angles C4'-P-C4' energy: -136.725 flat angles P-C4'-P energy: -81.243 tors. eta vs tors. theta energy: -140.852 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1928.820765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.820765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.310125 (E_RNA) where: Base-Base interactions energy: -1314.279 where: short stacking energy: -543.639 Base-Backbone interact. energy: -0.490 local terms energy: -622.540954 where: bonds (distance) C4'-P energy: -128.165 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -157.523 flat angles P-C4'-P energy: -86.214 tors. eta vs tors. theta energy: -139.042 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2975.771937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.771937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.678999 (E_RNA) where: Base-Base interactions energy: -2058.577 where: short stacking energy: -914.018 Base-Backbone interact. energy: -3.023 local terms energy: -916.079677 where: bonds (distance) C4'-P energy: -164.771 bonds (distance) P-C4' energy: -164.580 flat angles C4'-P-C4' energy: -203.501 flat angles P-C4'-P energy: -127.817 tors. eta vs tors. theta energy: -255.411 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2891.770748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.770748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.893005 (E_RNA) where: Base-Base interactions energy: -1995.499 where: short stacking energy: -881.146 Base-Backbone interact. energy: -3.774 local terms energy: -898.620552 where: bonds (distance) C4'-P energy: -159.505 bonds (distance) P-C4' energy: -160.895 flat angles C4'-P-C4' energy: -206.015 flat angles P-C4'-P energy: -110.546 tors. eta vs tors. theta energy: -261.659 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2744.719758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.719758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.787683 (E_RNA) where: Base-Base interactions energy: -1850.557 where: short stacking energy: -836.112 Base-Backbone interact. energy: -1.368 local terms energy: -896.863087 where: bonds (distance) C4'-P energy: -157.049 bonds (distance) P-C4' energy: -179.849 flat angles C4'-P-C4' energy: -178.638 flat angles P-C4'-P energy: -134.555 tors. eta vs tors. theta energy: -246.772 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2681.789697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.789697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.079759 (E_RNA) where: Base-Base interactions energy: -1824.738 where: short stacking energy: -805.996 Base-Backbone interact. energy: -2.623 local terms energy: -857.718346 where: bonds (distance) C4'-P energy: -156.352 bonds (distance) P-C4' energy: -166.418 flat angles C4'-P-C4' energy: -186.002 flat angles P-C4'-P energy: -109.045 tors. eta vs tors. theta energy: -239.902 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2522.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.698922 (E_RNA) where: Base-Base interactions energy: -1712.189 where: short stacking energy: -727.779 Base-Backbone interact. energy: -1.988 local terms energy: -811.521933 where: bonds (distance) C4'-P energy: -147.059 bonds (distance) P-C4' energy: -161.715 flat angles C4'-P-C4' energy: -160.338 flat angles P-C4'-P energy: -125.354 tors. eta vs tors. theta energy: -217.055 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2461.474624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.474624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.548804 (E_RNA) where: Base-Base interactions energy: -1690.352 where: short stacking energy: -696.106 Base-Backbone interact. energy: -1.870 local terms energy: -772.326666 where: bonds (distance) C4'-P energy: -151.660 bonds (distance) P-C4' energy: -155.471 flat angles C4'-P-C4' energy: -173.436 flat angles P-C4'-P energy: -108.193 tors. eta vs tors. theta energy: -183.567 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2348.140300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.140300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.272501 (E_RNA) where: Base-Base interactions energy: -1581.231 where: short stacking energy: -679.096 Base-Backbone interact. energy: -3.588 local terms energy: -765.453349 where: bonds (distance) C4'-P energy: -130.912 bonds (distance) P-C4' energy: -146.993 flat angles C4'-P-C4' energy: -180.296 flat angles P-C4'-P energy: -114.494 tors. eta vs tors. theta energy: -192.759 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2239.387539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.387539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.853038 (E_RNA) where: Base-Base interactions energy: -1557.077 where: short stacking energy: -658.719 Base-Backbone interact. energy: 1.598 local terms energy: -686.374410 where: bonds (distance) C4'-P energy: -124.255 bonds (distance) P-C4' energy: -141.654 flat angles C4'-P-C4' energy: -156.292 flat angles P-C4'-P energy: -81.015 tors. eta vs tors. theta energy: -183.158 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2086.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.772315 (E_RNA) where: Base-Base interactions energy: -1436.893 where: short stacking energy: -577.460 Base-Backbone interact. energy: -0.062 local terms energy: -653.817191 where: bonds (distance) C4'-P energy: -127.808 bonds (distance) P-C4' energy: -136.851 flat angles C4'-P-C4' energy: -158.057 flat angles P-C4'-P energy: -87.573 tors. eta vs tors. theta energy: -143.528 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -2009.518389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.518389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.567786 (E_RNA) where: Base-Base interactions energy: -1381.866 where: short stacking energy: -583.697 Base-Backbone interact. energy: -2.480 local terms energy: -631.221894 where: bonds (distance) C4'-P energy: -116.674 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -94.115 tors. eta vs tors. theta energy: -150.856 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2950.024588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.024588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.697431 (E_RNA) where: Base-Base interactions energy: -2048.181 where: short stacking energy: -889.981 Base-Backbone interact. energy: -1.427 local terms energy: -902.090197 where: bonds (distance) C4'-P energy: -153.724 bonds (distance) P-C4' energy: -160.361 flat angles C4'-P-C4' energy: -210.236 flat angles P-C4'-P energy: -124.881 tors. eta vs tors. theta energy: -252.889 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2897.617444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.617444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.834013 (E_RNA) where: Base-Base interactions energy: -1967.700 where: short stacking energy: -879.172 Base-Backbone interact. energy: -1.750 local terms energy: -934.383727 where: bonds (distance) C4'-P energy: -156.141 bonds (distance) P-C4' energy: -183.857 flat angles C4'-P-C4' energy: -198.513 flat angles P-C4'-P energy: -130.573 tors. eta vs tors. theta energy: -265.301 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2731.506429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.506429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.718930 (E_RNA) where: Base-Base interactions energy: -1871.705 where: short stacking energy: -794.421 Base-Backbone interact. energy: -3.614 local terms energy: -859.400478 where: bonds (distance) C4'-P energy: -152.020 bonds (distance) P-C4' energy: -173.293 flat angles C4'-P-C4' energy: -176.443 flat angles P-C4'-P energy: -119.256 tors. eta vs tors. theta energy: -238.389 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2690.401844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.401844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.442453 (E_RNA) where: Base-Base interactions energy: -1862.668 where: short stacking energy: -840.379 Base-Backbone interact. energy: -2.327 local terms energy: -829.446883 where: bonds (distance) C4'-P energy: -140.942 bonds (distance) P-C4' energy: -143.266 flat angles C4'-P-C4' energy: -185.777 flat angles P-C4'-P energy: -124.282 tors. eta vs tors. theta energy: -235.179 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2550.103885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.103885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.459708 (E_RNA) where: Base-Base interactions energy: -1740.866 where: short stacking energy: -753.267 Base-Backbone interact. energy: 1.100 local terms energy: -813.693749 where: bonds (distance) C4'-P energy: -166.286 bonds (distance) P-C4' energy: -149.342 flat angles C4'-P-C4' energy: -174.086 flat angles P-C4'-P energy: -99.915 tors. eta vs tors. theta energy: -224.066 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2427.095232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.095232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.473430 (E_RNA) where: Base-Base interactions energy: -1710.249 where: short stacking energy: -715.094 Base-Backbone interact. energy: 3.589 local terms energy: -724.813195 where: bonds (distance) C4'-P energy: -130.933 bonds (distance) P-C4' energy: -138.126 flat angles C4'-P-C4' energy: -165.831 flat angles P-C4'-P energy: -95.072 tors. eta vs tors. theta energy: -194.850 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2311.812918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.812918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.239311 (E_RNA) where: Base-Base interactions energy: -1565.387 where: short stacking energy: -651.982 Base-Backbone interact. energy: -3.574 local terms energy: -746.277823 where: bonds (distance) C4'-P energy: -123.666 bonds (distance) P-C4' energy: -147.784 flat angles C4'-P-C4' energy: -165.475 flat angles P-C4'-P energy: -113.851 tors. eta vs tors. theta energy: -195.501 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2306.096337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.096337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.192765 (E_RNA) where: Base-Base interactions energy: -1575.756 where: short stacking energy: -640.123 Base-Backbone interact. energy: -0.401 local terms energy: -733.035336 where: bonds (distance) C4'-P energy: -134.462 bonds (distance) P-C4' energy: -152.836 flat angles C4'-P-C4' energy: -163.053 flat angles P-C4'-P energy: -89.580 tors. eta vs tors. theta energy: -193.105 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2105.463807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.463807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.505358 (E_RNA) where: Base-Base interactions energy: -1423.856 where: short stacking energy: -606.920 Base-Backbone interact. energy: 4.699 local terms energy: -692.348018 where: bonds (distance) C4'-P energy: -126.598 bonds (distance) P-C4' energy: -136.265 flat angles C4'-P-C4' energy: -142.101 flat angles P-C4'-P energy: -105.302 tors. eta vs tors. theta energy: -182.081 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -2000.401612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.401612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.570711 (E_RNA) where: Base-Base interactions energy: -1379.293 where: short stacking energy: -543.767 Base-Backbone interact. energy: 5.503 local terms energy: -633.780514 where: bonds (distance) C4'-P energy: -135.619 bonds (distance) P-C4' energy: -140.001 flat angles C4'-P-C4' energy: -130.479 flat angles P-C4'-P energy: -88.594 tors. eta vs tors. theta energy: -139.088 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2926.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.700968 (E_RNA) where: Base-Base interactions energy: -2019.849 where: short stacking energy: -862.126 Base-Backbone interact. energy: 3.019 local terms energy: -910.871558 where: bonds (distance) C4'-P energy: -163.776 bonds (distance) P-C4' energy: -169.325 flat angles C4'-P-C4' energy: -199.025 flat angles P-C4'-P energy: -138.071 tors. eta vs tors. theta energy: -240.676 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2914.145199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.145199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.512518 (E_RNA) where: Base-Base interactions energy: -2008.844 where: short stacking energy: -864.771 Base-Backbone interact. energy: -0.709 local terms energy: -909.959590 where: bonds (distance) C4'-P energy: -162.577 bonds (distance) P-C4' energy: -177.876 flat angles C4'-P-C4' energy: -192.478 flat angles P-C4'-P energy: -133.781 tors. eta vs tors. theta energy: -243.248 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2782.544666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.544666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.320322 (E_RNA) where: Base-Base interactions energy: -1902.561 where: short stacking energy: -826.793 Base-Backbone interact. energy: 3.922 local terms energy: -885.681343 where: bonds (distance) C4'-P energy: -146.155 bonds (distance) P-C4' energy: -177.746 flat angles C4'-P-C4' energy: -198.728 flat angles P-C4'-P energy: -116.895 tors. eta vs tors. theta energy: -246.157 Dist. restrs. and SS energy: 1.776 (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: 121 Temperature: 1.050000 Total energy: -2675.409378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.409378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.233456 (E_RNA) where: Base-Base interactions energy: -1825.010 where: short stacking energy: -781.966 Base-Backbone interact. energy: -0.060 local terms energy: -854.163363 where: bonds (distance) C4'-P energy: -161.330 bonds (distance) P-C4' energy: -176.370 flat angles C4'-P-C4' energy: -167.229 flat angles P-C4'-P energy: -128.180 tors. eta vs tors. theta energy: -221.055 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: 121 Temperature: 1.100000 Total energy: -2504.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.195802 (E_RNA) where: Base-Base interactions energy: -1733.213 where: short stacking energy: -723.132 Base-Backbone interact. energy: -2.831 local terms energy: -772.151934 where: bonds (distance) C4'-P energy: -128.154 bonds (distance) P-C4' energy: -145.744 flat angles C4'-P-C4' energy: -167.972 flat angles P-C4'-P energy: -109.024 tors. eta vs tors. theta energy: -221.258 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2429.652744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.652744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.645504 (E_RNA) where: Base-Base interactions energy: -1664.626 where: short stacking energy: -665.260 Base-Backbone interact. energy: -2.929 local terms energy: -767.090651 where: bonds (distance) C4'-P energy: -158.360 bonds (distance) P-C4' energy: -157.124 flat angles C4'-P-C4' energy: -171.081 flat angles P-C4'-P energy: -98.090 tors. eta vs tors. theta energy: -182.435 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2303.791415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.791415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.574526 (E_RNA) where: Base-Base interactions energy: -1580.013 where: short stacking energy: -666.296 Base-Backbone interact. energy: -4.050 local terms energy: -724.511090 where: bonds (distance) C4'-P energy: -131.168 bonds (distance) P-C4' energy: -151.642 flat angles C4'-P-C4' energy: -159.477 flat angles P-C4'-P energy: -102.241 tors. eta vs tors. theta energy: -179.983 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2238.186742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.186742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.838516 (E_RNA) where: Base-Base interactions energy: -1530.957 where: short stacking energy: -654.330 Base-Backbone interact. energy: -2.227 local terms energy: -709.654625 where: bonds (distance) C4'-P energy: -123.848 bonds (distance) P-C4' energy: -162.114 flat angles C4'-P-C4' energy: -158.151 flat angles P-C4'-P energy: -90.162 tors. eta vs tors. theta energy: -175.381 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2047.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.602133 (E_RNA) where: Base-Base interactions energy: -1374.200 where: short stacking energy: -579.121 Base-Backbone interact. energy: -2.643 local terms energy: -677.759250 where: bonds (distance) C4'-P energy: -138.450 bonds (distance) P-C4' energy: -160.851 flat angles C4'-P-C4' energy: -123.056 flat angles P-C4'-P energy: -92.227 tors. eta vs tors. theta energy: -163.174 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1990.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.488436 (E_RNA) where: Base-Base interactions energy: -1382.044 where: short stacking energy: -561.689 Base-Backbone interact. energy: 0.648 local terms energy: -620.092372 where: bonds (distance) C4'-P energy: -121.308 bonds (distance) P-C4' energy: -144.580 flat angles C4'-P-C4' energy: -145.081 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -135.894 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2963.884830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.884830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.458920 (E_RNA) where: Base-Base interactions energy: -2032.184 where: short stacking energy: -908.251 Base-Backbone interact. energy: -0.013 local terms energy: -938.262460 where: bonds (distance) C4'-P energy: -167.052 bonds (distance) P-C4' energy: -161.376 flat angles C4'-P-C4' energy: -201.087 flat angles P-C4'-P energy: -142.225 tors. eta vs tors. theta energy: -266.522 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2874.925175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.925175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.034815 (E_RNA) where: Base-Base interactions energy: -1968.159 where: short stacking energy: -831.320 Base-Backbone interact. energy: -2.153 local terms energy: -905.723559 where: bonds (distance) C4'-P energy: -159.989 bonds (distance) P-C4' energy: -177.520 flat angles C4'-P-C4' energy: -198.477 flat angles P-C4'-P energy: -135.460 tors. eta vs tors. theta energy: -234.278 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2780.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.475342 (E_RNA) where: Base-Base interactions energy: -1908.757 where: short stacking energy: -826.136 Base-Backbone interact. energy: -1.335 local terms energy: -872.383961 where: bonds (distance) C4'-P energy: -160.352 bonds (distance) P-C4' energy: -153.414 flat angles C4'-P-C4' energy: -197.423 flat angles P-C4'-P energy: -124.754 tors. eta vs tors. theta energy: -236.442 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2666.641103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.641103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.996095 (E_RNA) where: Base-Base interactions energy: -1826.245 where: short stacking energy: -796.910 Base-Backbone interact. energy: -0.241 local terms energy: -845.510361 where: bonds (distance) C4'-P energy: -150.239 bonds (distance) P-C4' energy: -153.766 flat angles C4'-P-C4' energy: -168.471 flat angles P-C4'-P energy: -146.031 tors. eta vs tors. theta energy: -227.003 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2518.545793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.545793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.350054 (E_RNA) where: Base-Base interactions energy: -1721.521 where: short stacking energy: -747.033 Base-Backbone interact. energy: -1.086 local terms energy: -800.743057 where: bonds (distance) C4'-P energy: -158.031 bonds (distance) P-C4' energy: -164.663 flat angles C4'-P-C4' energy: -151.387 flat angles P-C4'-P energy: -109.607 tors. eta vs tors. theta energy: -217.055 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2482.390573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.390573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.733787 (E_RNA) where: Base-Base interactions energy: -1725.035 where: short stacking energy: -713.961 Base-Backbone interact. energy: -0.935 local terms energy: -760.764155 where: bonds (distance) C4'-P energy: -138.914 bonds (distance) P-C4' energy: -154.900 flat angles C4'-P-C4' energy: -156.781 flat angles P-C4'-P energy: -106.086 tors. eta vs tors. theta energy: -204.083 Dist. restrs. and SS energy: 4.343 (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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2272.743457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.743457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.886977 (E_RNA) where: Base-Base interactions energy: -1554.085 where: short stacking energy: -660.636 Base-Backbone interact. energy: -4.687 local terms energy: -718.115507 where: bonds (distance) C4'-P energy: -134.321 bonds (distance) P-C4' energy: -124.386 flat angles C4'-P-C4' energy: -160.405 flat angles P-C4'-P energy: -115.864 tors. eta vs tors. theta energy: -183.140 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2210.068352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.068352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.702929 (E_RNA) where: Base-Base interactions energy: -1518.437 where: short stacking energy: -654.444 Base-Backbone interact. energy: -3.046 local terms energy: -692.219068 where: bonds (distance) C4'-P energy: -120.702 bonds (distance) P-C4' energy: -127.392 flat angles C4'-P-C4' energy: -166.664 flat angles P-C4'-P energy: -98.698 tors. eta vs tors. theta energy: -178.763 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2118.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.472151 (E_RNA) where: Base-Base interactions energy: -1482.383 where: short stacking energy: -588.624 Base-Backbone interact. energy: 1.485 local terms energy: -641.573993 where: bonds (distance) C4'-P energy: -122.219 bonds (distance) P-C4' energy: -144.938 flat angles C4'-P-C4' energy: -143.688 flat angles P-C4'-P energy: -79.904 tors. eta vs tors. theta energy: -150.826 Dist. restrs. and SS energy: 3.977 (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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -2004.149548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.149548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.948104 (E_RNA) where: Base-Base interactions energy: -1425.419 where: short stacking energy: -581.257 Base-Backbone interact. energy: 2.179 local terms energy: -590.708220 where: bonds (distance) C4'-P energy: -123.975 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -62.310 tors. eta vs tors. theta energy: -152.730 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2969.389386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.389386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.689640 (E_RNA) where: Base-Base interactions energy: -2043.906 where: short stacking energy: -881.607 Base-Backbone interact. energy: 1.035 local terms energy: -932.818011 where: bonds (distance) C4'-P energy: -161.265 bonds (distance) P-C4' energy: -176.932 flat angles C4'-P-C4' energy: -199.567 flat angles P-C4'-P energy: -132.686 tors. eta vs tors. theta energy: -262.369 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2855.063833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.063833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.248218 (E_RNA) where: Base-Base interactions energy: -2015.572 where: short stacking energy: -843.633 Base-Backbone interact. energy: 1.282 local terms energy: -842.958977 where: bonds (distance) C4'-P energy: -139.312 bonds (distance) P-C4' energy: -149.707 flat angles C4'-P-C4' energy: -183.097 flat angles P-C4'-P energy: -139.146 tors. eta vs tors. theta energy: -231.697 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2815.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.240374 (E_RNA) where: Base-Base interactions energy: -1920.152 where: short stacking energy: -861.666 Base-Backbone interact. energy: -1.072 local terms energy: -901.016053 where: bonds (distance) C4'-P energy: -164.616 bonds (distance) P-C4' energy: -175.193 flat angles C4'-P-C4' energy: -173.050 flat angles P-C4'-P energy: -132.513 tors. eta vs tors. theta energy: -255.644 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2659.049733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.049733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.992671 (E_RNA) where: Base-Base interactions energy: -1821.261 where: short stacking energy: -799.311 Base-Backbone interact. energy: -3.108 local terms energy: -839.623160 where: bonds (distance) C4'-P energy: -150.818 bonds (distance) P-C4' energy: -150.010 flat angles C4'-P-C4' energy: -193.446 flat angles P-C4'-P energy: -115.384 tors. eta vs tors. theta energy: -229.965 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2508.843967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.843967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.442611 (E_RNA) where: Base-Base interactions energy: -1714.855 where: short stacking energy: -720.550 Base-Backbone interact. energy: 3.216 local terms energy: -799.803297 where: bonds (distance) C4'-P energy: -152.292 bonds (distance) P-C4' energy: -158.799 flat angles C4'-P-C4' energy: -157.573 flat angles P-C4'-P energy: -114.927 tors. eta vs tors. theta energy: -216.212 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2497.740598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.740598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.278211 (E_RNA) where: Base-Base interactions energy: -1732.226 where: short stacking energy: -741.837 Base-Backbone interact. energy: -2.887 local terms energy: -768.164298 where: bonds (distance) C4'-P energy: -143.997 bonds (distance) P-C4' energy: -147.725 flat angles C4'-P-C4' energy: -159.180 flat angles P-C4'-P energy: -111.814 tors. eta vs tors. theta energy: -205.448 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2219.221379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.221379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.938011 (E_RNA) where: Base-Base interactions energy: -1504.242 where: short stacking energy: -628.390 Base-Backbone interact. energy: -0.605 local terms energy: -720.090743 where: bonds (distance) C4'-P energy: -142.059 bonds (distance) P-C4' energy: -127.531 flat angles C4'-P-C4' energy: -158.346 flat angles P-C4'-P energy: -106.101 tors. eta vs tors. theta energy: -186.054 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2188.928213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.928213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.931221 (E_RNA) where: Base-Base interactions energy: -1545.604 where: short stacking energy: -637.706 Base-Backbone interact. energy: 3.006 local terms energy: -653.333257 where: bonds (distance) C4'-P energy: -136.880 bonds (distance) P-C4' energy: -117.735 flat angles C4'-P-C4' energy: -145.449 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -168.332 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2081.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.267531 (E_RNA) where: Base-Base interactions energy: -1463.251 where: short stacking energy: -579.201 Base-Backbone interact. energy: 0.704 local terms energy: -623.720563 where: bonds (distance) C4'-P energy: -128.748 bonds (distance) P-C4' energy: -128.112 flat angles C4'-P-C4' energy: -129.299 flat angles P-C4'-P energy: -92.348 tors. eta vs tors. theta energy: -145.213 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1995.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.520013 (E_RNA) where: Base-Base interactions energy: -1360.818 where: short stacking energy: -558.883 Base-Backbone interact. energy: 3.084 local terms energy: -644.785776 where: bonds (distance) C4'-P energy: -115.140 bonds (distance) P-C4' energy: -156.162 flat angles C4'-P-C4' energy: -139.190 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -149.216 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2973.178923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.178923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.599076 (E_RNA) where: Base-Base interactions energy: -2026.440 where: short stacking energy: -907.713 Base-Backbone interact. energy: 1.967 local terms energy: -954.125934 where: bonds (distance) C4'-P energy: -168.911 bonds (distance) P-C4' energy: -180.593 flat angles C4'-P-C4' energy: -193.407 flat angles P-C4'-P energy: -128.422 tors. eta vs tors. theta energy: -282.792 Dist. restrs. and SS energy: 5.420 (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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2843.090865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.090865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.592711 (E_RNA) where: Base-Base interactions energy: -1945.254 where: short stacking energy: -812.060 Base-Backbone interact. energy: -0.626 local terms energy: -898.712865 where: bonds (distance) C4'-P energy: -171.021 bonds (distance) P-C4' energy: -174.726 flat angles C4'-P-C4' energy: -200.312 flat angles P-C4'-P energy: -126.554 tors. eta vs tors. theta energy: -226.099 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2789.151727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.151727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.279568 (E_RNA) where: Base-Base interactions energy: -1910.660 where: short stacking energy: -848.761 Base-Backbone interact. energy: -3.380 local terms energy: -881.239188 where: bonds (distance) C4'-P energy: -155.042 bonds (distance) P-C4' energy: -173.631 flat angles C4'-P-C4' energy: -185.007 flat angles P-C4'-P energy: -118.539 tors. eta vs tors. theta energy: -249.020 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2669.632388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.632388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.907050 (E_RNA) where: Base-Base interactions energy: -1785.649 where: short stacking energy: -781.224 Base-Backbone interact. energy: -4.735 local terms energy: -883.523070 where: bonds (distance) C4'-P energy: -157.380 bonds (distance) P-C4' energy: -170.304 flat angles C4'-P-C4' energy: -183.695 flat angles P-C4'-P energy: -136.424 tors. eta vs tors. theta energy: -235.720 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2593.595106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.595106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.273574 (E_RNA) where: Base-Base interactions energy: -1777.099 where: short stacking energy: -748.761 Base-Backbone interact. energy: -2.239 local terms energy: -818.935559 where: bonds (distance) C4'-P energy: -164.897 bonds (distance) P-C4' energy: -148.831 flat angles C4'-P-C4' energy: -176.031 flat angles P-C4'-P energy: -102.622 tors. eta vs tors. theta energy: -226.553 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2434.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.944476 (E_RNA) where: Base-Base interactions energy: -1682.113 where: short stacking energy: -714.451 Base-Backbone interact. energy: -0.376 local terms energy: -753.455909 where: bonds (distance) C4'-P energy: -144.776 bonds (distance) P-C4' energy: -139.706 flat angles C4'-P-C4' energy: -179.485 flat angles P-C4'-P energy: -99.856 tors. eta vs tors. theta energy: -189.633 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2308.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.057961 (E_RNA) where: Base-Base interactions energy: -1580.501 where: short stacking energy: -668.529 Base-Backbone interact. energy: -2.650 local terms energy: -729.906293 where: bonds (distance) C4'-P energy: -110.179 bonds (distance) P-C4' energy: -158.294 flat angles C4'-P-C4' energy: -151.036 flat angles P-C4'-P energy: -110.492 tors. eta vs tors. theta energy: -199.906 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2203.103233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.103233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.014363 (E_RNA) where: Base-Base interactions energy: -1486.843 where: short stacking energy: -623.446 Base-Backbone interact. energy: -2.993 local terms energy: -719.178466 where: bonds (distance) C4'-P energy: -146.721 bonds (distance) P-C4' energy: -142.846 flat angles C4'-P-C4' energy: -162.568 flat angles P-C4'-P energy: -92.140 tors. eta vs tors. theta energy: -174.903 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2096.898802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.898802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.874292 (E_RNA) where: Base-Base interactions energy: -1477.280 where: short stacking energy: -613.651 Base-Backbone interact. energy: 4.836 local terms energy: -632.430029 where: bonds (distance) C4'-P energy: -124.666 bonds (distance) P-C4' energy: -114.152 flat angles C4'-P-C4' energy: -158.527 flat angles P-C4'-P energy: -89.376 tors. eta vs tors. theta energy: -145.710 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1960.857342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.857342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.559097 (E_RNA) where: Base-Base interactions energy: -1331.362 where: short stacking energy: -535.805 Base-Backbone interact. energy: -1.285 local terms energy: -633.912878 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -131.416 flat angles C4'-P-C4' energy: -148.506 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -135.219 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2975.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.429306 (E_RNA) where: Base-Base interactions energy: -2053.443 where: short stacking energy: -900.744 Base-Backbone interact. energy: -1.014 local terms energy: -925.971770 where: bonds (distance) C4'-P energy: -175.889 bonds (distance) P-C4' energy: -162.007 flat angles C4'-P-C4' energy: -180.639 flat angles P-C4'-P energy: -144.611 tors. eta vs tors. theta energy: -262.826 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2847.782768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.782768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.171998 (E_RNA) where: Base-Base interactions energy: -1957.444 where: short stacking energy: -827.970 Base-Backbone interact. energy: 6.201 local terms energy: -900.929287 where: bonds (distance) C4'-P energy: -166.769 bonds (distance) P-C4' energy: -175.699 flat angles C4'-P-C4' energy: -185.016 flat angles P-C4'-P energy: -134.338 tors. eta vs tors. theta energy: -239.108 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2796.841263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.841263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.458762 (E_RNA) where: Base-Base interactions energy: -1911.612 where: short stacking energy: -837.062 Base-Backbone interact. energy: 0.633 local terms energy: -889.479954 where: bonds (distance) C4'-P energy: -146.127 bonds (distance) P-C4' energy: -166.137 flat angles C4'-P-C4' energy: -192.711 flat angles P-C4'-P energy: -134.307 tors. eta vs tors. theta energy: -250.198 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. 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: -2654.510090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.510090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.730485 (E_RNA) where: Base-Base interactions energy: -1819.068 where: short stacking energy: -764.873 Base-Backbone interact. energy: -3.917 local terms energy: -833.746000 where: bonds (distance) C4'-P energy: -155.818 bonds (distance) P-C4' energy: -151.586 flat angles C4'-P-C4' energy: -188.309 flat angles P-C4'-P energy: -106.861 tors. eta vs tors. theta energy: -231.172 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2545.907510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.907510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.339391 (E_RNA) where: Base-Base interactions energy: -1736.363 where: short stacking energy: -743.439 Base-Backbone interact. energy: 6.194 local terms energy: -819.170341 where: bonds (distance) C4'-P energy: -154.219 bonds (distance) P-C4' energy: -164.213 flat angles C4'-P-C4' energy: -164.536 flat angles P-C4'-P energy: -112.416 tors. eta vs tors. theta energy: -223.787 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2352.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.806335 (E_RNA) where: Base-Base interactions energy: -1600.203 where: short stacking energy: -663.698 Base-Backbone interact. energy: -2.928 local terms energy: -751.675437 where: bonds (distance) C4'-P energy: -133.008 bonds (distance) P-C4' energy: -149.368 flat angles C4'-P-C4' energy: -172.491 flat angles P-C4'-P energy: -118.279 tors. eta vs tors. theta energy: -178.529 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2309.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.036701 (E_RNA) where: Base-Base interactions energy: -1599.056 where: short stacking energy: -659.181 Base-Backbone interact. energy: -6.056 local terms energy: -707.924281 where: bonds (distance) C4'-P energy: -142.295 bonds (distance) P-C4' energy: -134.696 flat angles C4'-P-C4' energy: -160.703 flat angles P-C4'-P energy: -91.074 tors. eta vs tors. theta energy: -179.157 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2209.800136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.800136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.430659 (E_RNA) where: Base-Base interactions energy: -1496.135 where: short stacking energy: -605.825 Base-Backbone interact. energy: 1.135 local terms energy: -721.431063 where: bonds (distance) C4'-P energy: -126.532 bonds (distance) P-C4' energy: -157.490 flat angles C4'-P-C4' energy: -162.823 flat angles P-C4'-P energy: -109.773 tors. eta vs tors. theta energy: -164.814 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2083.376610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.376610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.649910 (E_RNA) where: Base-Base interactions energy: -1426.076 where: short stacking energy: -574.141 Base-Backbone interact. energy: 0.986 local terms energy: -668.559331 where: bonds (distance) C4'-P energy: -125.295 bonds (distance) P-C4' energy: -151.458 flat angles C4'-P-C4' energy: -152.537 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -137.780 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1937.415245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.415245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.967664 (E_RNA) where: Base-Base interactions energy: -1312.464 where: short stacking energy: -500.030 Base-Backbone interact. energy: -1.777 local terms energy: -627.726583 where: bonds (distance) C4'-P energy: -111.032 bonds (distance) P-C4' energy: -153.774 flat angles C4'-P-C4' energy: -144.447 flat angles P-C4'-P energy: -103.504 tors. eta vs tors. theta energy: -114.970 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2958.176449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.176449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.714480 (E_RNA) where: Base-Base interactions energy: -2022.733 where: short stacking energy: -900.634 Base-Backbone interact. energy: -4.234 local terms energy: -935.747784 where: bonds (distance) C4'-P energy: -166.620 bonds (distance) P-C4' energy: -165.730 flat angles C4'-P-C4' energy: -197.388 flat angles P-C4'-P energy: -131.064 tors. eta vs tors. theta energy: -274.945 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2879.276273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.276273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.879204 (E_RNA) where: Base-Base interactions energy: -2025.681 where: short stacking energy: -856.528 Base-Backbone interact. energy: -2.373 local terms energy: -853.825048 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -151.201 flat angles C4'-P-C4' energy: -193.857 flat angles P-C4'-P energy: -121.157 tors. eta vs tors. theta energy: -247.364 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2793.012146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.012146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.066832 (E_RNA) where: Base-Base interactions energy: -1893.064 where: short stacking energy: -819.136 Base-Backbone interact. energy: 2.895 local terms energy: -905.897795 where: bonds (distance) C4'-P energy: -174.392 bonds (distance) P-C4' energy: -181.795 flat angles C4'-P-C4' energy: -183.081 flat angles P-C4'-P energy: -118.016 tors. eta vs tors. theta energy: -248.613 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2655.634478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.634478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.730190 (E_RNA) where: Base-Base interactions energy: -1836.406 where: short stacking energy: -763.885 Base-Backbone interact. energy: -2.262 local terms energy: -827.062319 where: bonds (distance) C4'-P energy: -149.712 bonds (distance) P-C4' energy: -153.859 flat angles C4'-P-C4' energy: -176.873 flat angles P-C4'-P energy: -119.849 tors. eta vs tors. theta energy: -226.769 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2535.415835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.415835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.775383 (E_RNA) where: Base-Base interactions energy: -1756.924 where: short stacking energy: -746.997 Base-Backbone interact. energy: -1.349 local terms energy: -780.502452 where: bonds (distance) C4'-P energy: -133.573 bonds (distance) P-C4' energy: -149.910 flat angles C4'-P-C4' energy: -167.066 flat angles P-C4'-P energy: -114.299 tors. eta vs tors. theta energy: -215.655 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2380.728415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.038714 (E_RNA) where: Base-Base interactions energy: -1631.234 where: short stacking energy: -692.248 Base-Backbone interact. energy: -3.192 local terms energy: -749.612857 where: bonds (distance) C4'-P energy: -164.340 bonds (distance) P-C4' energy: -135.833 flat angles C4'-P-C4' energy: -163.644 flat angles P-C4'-P energy: -98.288 tors. eta vs tors. theta energy: -187.508 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2427.728778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.728778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.446420 (E_RNA) where: Base-Base interactions energy: -1675.491 where: short stacking energy: -702.260 Base-Backbone interact. energy: -2.508 local terms energy: -752.448206 where: bonds (distance) C4'-P energy: -155.916 bonds (distance) P-C4' energy: -153.756 flat angles C4'-P-C4' energy: -142.169 flat angles P-C4'-P energy: -98.026 tors. eta vs tors. theta energy: -202.581 Dist. restrs. and SS energy: 2.718 (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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2183.128598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.128598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.367359 (E_RNA) where: Base-Base interactions energy: -1478.537 where: short stacking energy: -631.920 Base-Backbone interact. energy: -3.281 local terms energy: -709.549782 where: bonds (distance) C4'-P energy: -139.776 bonds (distance) P-C4' energy: -159.204 flat angles C4'-P-C4' energy: -157.665 flat angles P-C4'-P energy: -91.559 tors. eta vs tors. theta energy: -161.345 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2040.953716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.953716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.803046 (E_RNA) where: Base-Base interactions energy: -1414.998 where: short stacking energy: -578.698 Base-Backbone interact. energy: -1.610 local terms energy: -634.195205 where: bonds (distance) C4'-P energy: -125.131 bonds (distance) P-C4' energy: -132.004 flat angles C4'-P-C4' energy: -130.370 flat angles P-C4'-P energy: -104.254 tors. eta vs tors. theta energy: -142.436 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -2043.734049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.734049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.931330 (E_RNA) where: Base-Base interactions energy: -1385.226 where: short stacking energy: -571.083 Base-Backbone interact. energy: 0.310 local terms energy: -662.015114 where: bonds (distance) C4'-P energy: -133.003 bonds (distance) P-C4' energy: -142.508 flat angles C4'-P-C4' energy: -158.987 flat angles P-C4'-P energy: -80.444 tors. eta vs tors. theta energy: -147.072 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2968.890283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.890283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.443700 (E_RNA) where: Base-Base interactions energy: -2049.615 where: short stacking energy: -879.356 Base-Backbone interact. energy: 2.276 local terms energy: -928.104341 where: bonds (distance) C4'-P energy: -159.159 bonds (distance) P-C4' energy: -172.321 flat angles C4'-P-C4' energy: -192.803 flat angles P-C4'-P energy: -141.209 tors. eta vs tors. theta energy: -262.613 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2919.719572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.719572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.919452 (E_RNA) where: Base-Base interactions energy: -2008.016 where: short stacking energy: -866.872 Base-Backbone interact. energy: -2.520 local terms energy: -911.383424 where: bonds (distance) C4'-P energy: -179.259 bonds (distance) P-C4' energy: -164.440 flat angles C4'-P-C4' energy: -193.342 flat angles P-C4'-P energy: -133.892 tors. eta vs tors. theta energy: -240.450 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2803.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.535131 (E_RNA) where: Base-Base interactions energy: -1931.453 where: short stacking energy: -840.870 Base-Backbone interact. energy: -2.857 local terms energy: -873.225137 where: bonds (distance) C4'-P energy: -158.352 bonds (distance) P-C4' energy: -162.576 flat angles C4'-P-C4' energy: -184.140 flat angles P-C4'-P energy: -128.655 tors. eta vs tors. theta energy: -239.503 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2664.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.324147 (E_RNA) where: Base-Base interactions energy: -1808.768 where: short stacking energy: -789.245 Base-Backbone interact. energy: -3.428 local terms energy: -857.127738 where: bonds (distance) C4'-P energy: -157.204 bonds (distance) P-C4' energy: -161.637 flat angles C4'-P-C4' energy: -175.040 flat angles P-C4'-P energy: -125.409 tors. eta vs tors. theta energy: -237.838 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2559.297426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.297426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.862862 (E_RNA) where: Base-Base interactions energy: -1740.487 where: short stacking energy: -722.426 Base-Backbone interact. energy: -2.983 local terms energy: -818.393364 where: bonds (distance) C4'-P energy: -165.706 bonds (distance) P-C4' energy: -167.589 flat angles C4'-P-C4' energy: -171.975 flat angles P-C4'-P energy: -103.277 tors. eta vs tors. theta energy: -209.847 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2435.191368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.191368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.498178 (E_RNA) where: Base-Base interactions energy: -1652.230 where: short stacking energy: -702.464 Base-Backbone interact. energy: -6.310 local terms energy: -778.958538 where: bonds (distance) C4'-P energy: -143.206 bonds (distance) P-C4' energy: -153.607 flat angles C4'-P-C4' energy: -168.890 flat angles P-C4'-P energy: -113.802 tors. eta vs tors. theta energy: -199.454 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2317.018737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.018737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.691218 (E_RNA) where: Base-Base interactions energy: -1590.474 where: short stacking energy: -678.721 Base-Backbone interact. energy: -0.602 local terms energy: -729.614736 where: bonds (distance) C4'-P energy: -132.031 bonds (distance) P-C4' energy: -141.963 flat angles C4'-P-C4' energy: -161.526 flat angles P-C4'-P energy: -98.542 tors. eta vs tors. theta energy: -195.554 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2194.890364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.890364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.588246 (E_RNA) where: Base-Base interactions energy: -1463.352 where: short stacking energy: -637.659 Base-Backbone interact. energy: -4.833 local terms energy: -735.404004 where: bonds (distance) C4'-P energy: -144.492 bonds (distance) P-C4' energy: -134.974 flat angles C4'-P-C4' energy: -167.300 flat angles P-C4'-P energy: -108.900 tors. eta vs tors. theta energy: -179.739 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2078.413081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.413081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.819269 (E_RNA) where: Base-Base interactions energy: -1430.546 where: short stacking energy: -582.766 Base-Backbone interact. energy: -0.399 local terms energy: -655.874108 where: bonds (distance) C4'-P energy: -129.595 bonds (distance) P-C4' energy: -137.750 flat angles C4'-P-C4' energy: -138.679 flat angles P-C4'-P energy: -104.479 tors. eta vs tors. theta energy: -145.371 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -2012.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.960287 (E_RNA) where: Base-Base interactions energy: -1389.310 where: short stacking energy: -550.826 Base-Backbone interact. energy: -0.572 local terms energy: -625.077788 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -146.208 flat angles C4'-P-C4' energy: -152.606 flat angles P-C4'-P energy: -80.510 tors. eta vs tors. theta energy: -131.288 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2973.115429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.115429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.265745 (E_RNA) where: Base-Base interactions energy: -2049.409 where: short stacking energy: -877.703 Base-Backbone interact. energy: -2.624 local terms energy: -928.232003 where: bonds (distance) C4'-P energy: -176.592 bonds (distance) P-C4' energy: -178.034 flat angles C4'-P-C4' energy: -185.571 flat angles P-C4'-P energy: -121.412 tors. eta vs tors. theta energy: -266.623 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2903.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.218410 (E_RNA) where: Base-Base interactions energy: -2015.613 where: short stacking energy: -863.299 Base-Backbone interact. energy: -0.711 local terms energy: -889.895151 where: bonds (distance) C4'-P energy: -174.754 bonds (distance) P-C4' energy: -171.014 flat angles C4'-P-C4' energy: -184.952 flat angles P-C4'-P energy: -116.342 tors. eta vs tors. theta energy: -242.835 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2779.704299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.704299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.600524 (E_RNA) where: Base-Base interactions energy: -1925.758 where: short stacking energy: -829.209 Base-Backbone interact. energy: -2.197 local terms energy: -855.645734 where: bonds (distance) C4'-P energy: -153.212 bonds (distance) P-C4' energy: -139.263 flat angles C4'-P-C4' energy: -195.104 flat angles P-C4'-P energy: -111.613 tors. eta vs tors. theta energy: -256.454 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2679.639188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.639188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.662831 (E_RNA) where: Base-Base interactions energy: -1847.566 where: short stacking energy: -784.680 Base-Backbone interact. energy: -0.448 local terms energy: -837.648111 where: bonds (distance) C4'-P energy: -146.928 bonds (distance) P-C4' energy: -171.475 flat angles C4'-P-C4' energy: -174.637 flat angles P-C4'-P energy: -120.174 tors. eta vs tors. theta energy: -224.434 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2585.204165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.204165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.502059 (E_RNA) where: Base-Base interactions energy: -1791.164 where: short stacking energy: -766.618 Base-Backbone interact. energy: -4.791 local terms energy: -792.546519 where: bonds (distance) C4'-P energy: -141.766 bonds (distance) P-C4' energy: -143.909 flat angles C4'-P-C4' energy: -183.048 flat angles P-C4'-P energy: -112.545 tors. eta vs tors. theta energy: -211.278 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2395.342002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.342002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.743256 (E_RNA) where: Base-Base interactions energy: -1633.933 where: short stacking energy: -675.919 Base-Backbone interact. energy: 4.415 local terms energy: -769.225405 where: bonds (distance) C4'-P energy: -141.408 bonds (distance) P-C4' energy: -136.669 flat angles C4'-P-C4' energy: -176.653 flat angles P-C4'-P energy: -121.367 tors. eta vs tors. theta energy: -193.129 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2332.171477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.171477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.738263 (E_RNA) where: Base-Base interactions energy: -1602.324 where: short stacking energy: -672.981 Base-Backbone interact. energy: 5.114 local terms energy: -740.527423 where: bonds (distance) C4'-P energy: -152.375 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -157.256 flat angles P-C4'-P energy: -98.534 tors. eta vs tors. theta energy: -188.770 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2163.083296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.083296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.585607 (E_RNA) where: Base-Base interactions energy: -1502.283 where: short stacking energy: -626.904 Base-Backbone interact. energy: -4.174 local terms energy: -663.128406 where: bonds (distance) C4'-P energy: -132.109 bonds (distance) P-C4' energy: -150.988 flat angles C4'-P-C4' energy: -152.647 flat angles P-C4'-P energy: -71.659 tors. eta vs tors. theta energy: -155.724 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2008.435039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.435039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.483165 (E_RNA) where: Base-Base interactions energy: -1409.410 where: short stacking energy: -574.322 Base-Backbone interact. energy: 0.751 local terms energy: -611.824212 where: bonds (distance) C4'-P energy: -131.999 bonds (distance) P-C4' energy: -116.232 flat angles C4'-P-C4' energy: -132.001 flat angles P-C4'-P energy: -91.186 tors. eta vs tors. theta energy: -140.406 Dist. restrs. and SS energy: 12.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1997.086544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.086544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.358515 (E_RNA) where: Base-Base interactions energy: -1362.040 where: short stacking energy: -545.731 Base-Backbone interact. energy: -3.442 local terms energy: -638.876296 where: bonds (distance) C4'-P energy: -136.688 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -152.537 flat angles P-C4'-P energy: -99.376 tors. eta vs tors. theta energy: -122.943 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2969.686046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.686046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.574773 (E_RNA) where: Base-Base interactions energy: -2025.350 where: short stacking energy: -886.367 Base-Backbone interact. energy: -1.974 local terms energy: -950.250447 where: bonds (distance) C4'-P energy: -174.121 bonds (distance) P-C4' energy: -180.260 flat angles C4'-P-C4' energy: -195.818 flat angles P-C4'-P energy: -136.926 tors. eta vs tors. theta energy: -263.125 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2863.909358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.909358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.828015 (E_RNA) where: Base-Base interactions energy: -1962.596 where: short stacking energy: -876.670 Base-Backbone interact. energy: -2.264 local terms energy: -900.967679 where: bonds (distance) C4'-P energy: -146.195 bonds (distance) P-C4' energy: -168.690 flat angles C4'-P-C4' energy: -197.988 flat angles P-C4'-P energy: -129.892 tors. eta vs tors. theta energy: -258.203 Dist. restrs. and SS energy: 1.919 (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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2844.590765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.590765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.530290 (E_RNA) where: Base-Base interactions energy: -1950.132 where: short stacking energy: -834.214 Base-Backbone interact. energy: -2.891 local terms energy: -899.507119 where: bonds (distance) C4'-P energy: -158.899 bonds (distance) P-C4' energy: -167.278 flat angles C4'-P-C4' energy: -197.376 flat angles P-C4'-P energy: -130.539 tors. eta vs tors. theta energy: -245.415 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2678.145961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.145961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.181424 (E_RNA) where: Base-Base interactions energy: -1834.773 where: short stacking energy: -777.705 Base-Backbone interact. energy: -1.648 local terms energy: -847.760775 where: bonds (distance) C4'-P energy: -155.877 bonds (distance) P-C4' energy: -156.623 flat angles C4'-P-C4' energy: -175.758 flat angles P-C4'-P energy: -115.049 tors. eta vs tors. theta energy: -244.453 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2525.443336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.443336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.092960 (E_RNA) where: Base-Base interactions energy: -1734.091 where: short stacking energy: -722.708 Base-Backbone interact. energy: -1.751 local terms energy: -792.251390 where: bonds (distance) C4'-P energy: -136.531 bonds (distance) P-C4' energy: -170.447 flat angles C4'-P-C4' energy: -160.554 flat angles P-C4'-P energy: -118.325 tors. eta vs tors. theta energy: -206.395 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2405.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.962121 (E_RNA) where: Base-Base interactions energy: -1659.362 where: short stacking energy: -701.817 Base-Backbone interact. energy: 2.596 local terms energy: -753.195553 where: bonds (distance) C4'-P energy: -148.690 bonds (distance) P-C4' energy: -144.579 flat angles C4'-P-C4' energy: -166.002 flat angles P-C4'-P energy: -99.268 tors. eta vs tors. theta energy: -194.657 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2258.826774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.826774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.431283 (E_RNA) where: Base-Base interactions energy: -1568.200 where: short stacking energy: -651.777 Base-Backbone interact. energy: -3.392 local terms energy: -688.839311 where: bonds (distance) C4'-P energy: -146.710 bonds (distance) P-C4' energy: -141.959 flat angles C4'-P-C4' energy: -146.115 flat angles P-C4'-P energy: -91.609 tors. eta vs tors. theta energy: -162.447 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2207.022239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.022239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.499200 (E_RNA) where: Base-Base interactions energy: -1517.916 where: short stacking energy: -627.099 Base-Backbone interact. energy: 0.649 local terms energy: -694.232493 where: bonds (distance) C4'-P energy: -136.719 bonds (distance) P-C4' energy: -145.193 flat angles C4'-P-C4' energy: -155.280 flat angles P-C4'-P energy: -87.771 tors. eta vs tors. theta energy: -169.269 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2064.717143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.717143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.906593 (E_RNA) where: Base-Base interactions energy: -1411.848 where: short stacking energy: -567.518 Base-Backbone interact. energy: -2.391 local terms energy: -655.666952 where: bonds (distance) C4'-P energy: -131.536 bonds (distance) P-C4' energy: -141.713 flat angles C4'-P-C4' energy: -143.087 flat angles P-C4'-P energy: -95.119 tors. eta vs tors. theta energy: -144.211 Dist. restrs. and SS energy: 5.189 (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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1963.846368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.846368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.188732 (E_RNA) where: Base-Base interactions energy: -1380.513 where: short stacking energy: -556.901 Base-Backbone interact. energy: -2.445 local terms energy: -590.230767 where: bonds (distance) C4'-P energy: -109.756 bonds (distance) P-C4' energy: -133.627 flat angles C4'-P-C4' energy: -137.433 flat angles P-C4'-P energy: -88.100 tors. eta vs tors. theta energy: -121.315 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2956.226535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.226535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.332105 (E_RNA) where: Base-Base interactions energy: -2042.580 where: short stacking energy: -881.213 Base-Backbone interact. energy: -4.144 local terms energy: -913.607780 where: bonds (distance) C4'-P energy: -169.026 bonds (distance) P-C4' energy: -156.765 flat angles C4'-P-C4' energy: -201.335 flat angles P-C4'-P energy: -126.585 tors. eta vs tors. theta energy: -259.896 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2851.911293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.911293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.852284 (E_RNA) where: Base-Base interactions energy: -1950.042 where: short stacking energy: -868.745 Base-Backbone interact. energy: -2.871 local terms energy: -900.939076 where: bonds (distance) C4'-P energy: -166.091 bonds (distance) P-C4' energy: -153.225 flat angles C4'-P-C4' energy: -198.759 flat angles P-C4'-P energy: -124.415 tors. eta vs tors. theta energy: -258.448 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2776.465013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.465013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.263691 (E_RNA) where: Base-Base interactions energy: -1937.191 where: short stacking energy: -803.540 Base-Backbone interact. energy: -3.726 local terms energy: -837.347333 where: bonds (distance) C4'-P energy: -156.604 bonds (distance) P-C4' energy: -154.895 flat angles C4'-P-C4' energy: -184.312 flat angles P-C4'-P energy: -110.181 tors. eta vs tors. theta energy: -231.355 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2705.480722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.480722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.703506 (E_RNA) where: Base-Base interactions energy: -1869.841 where: short stacking energy: -811.650 Base-Backbone interact. energy: -3.437 local terms energy: -839.425501 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -161.057 flat angles C4'-P-C4' energy: -185.652 flat angles P-C4'-P energy: -112.683 tors. eta vs tors. theta energy: -237.063 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2506.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.073315 (E_RNA) where: Base-Base interactions energy: -1715.624 where: short stacking energy: -700.297 Base-Backbone interact. energy: -1.804 local terms energy: -792.645426 where: bonds (distance) C4'-P energy: -144.082 bonds (distance) P-C4' energy: -151.886 flat angles C4'-P-C4' energy: -181.171 flat angles P-C4'-P energy: -117.819 tors. eta vs tors. theta energy: -197.687 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2367.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.314733 (E_RNA) where: Base-Base interactions energy: -1626.371 where: short stacking energy: -701.273 Base-Backbone interact. energy: 2.232 local terms energy: -749.175827 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -135.096 flat angles C4'-P-C4' energy: -163.131 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -208.479 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2260.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.530979 (E_RNA) where: Base-Base interactions energy: -1540.795 where: short stacking energy: -635.474 Base-Backbone interact. energy: -0.078 local terms energy: -721.657402 where: bonds (distance) C4'-P energy: -133.558 bonds (distance) P-C4' energy: -158.329 flat angles C4'-P-C4' energy: -149.553 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -181.987 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2221.225312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.225312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.447808 (E_RNA) where: Base-Base interactions energy: -1540.026 where: short stacking energy: -668.350 Base-Backbone interact. energy: -5.140 local terms energy: -683.281470 where: bonds (distance) C4'-P energy: -136.549 bonds (distance) P-C4' energy: -136.887 flat angles C4'-P-C4' energy: -149.765 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -177.154 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2036.156993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.156993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.374083 (E_RNA) where: Base-Base interactions energy: -1383.414 where: short stacking energy: -564.033 Base-Backbone interact. energy: 0.763 local terms energy: -664.722904 where: bonds (distance) C4'-P energy: -126.896 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -156.792 flat angles P-C4'-P energy: -103.178 tors. eta vs tors. theta energy: -143.812 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1955.202652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.202652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.987356 (E_RNA) where: Base-Base interactions energy: -1356.445 where: short stacking energy: -551.800 Base-Backbone interact. energy: -2.351 local terms energy: -607.191693 where: bonds (distance) C4'-P energy: -136.023 bonds (distance) P-C4' energy: -136.644 flat angles C4'-P-C4' energy: -134.082 flat angles P-C4'-P energy: -75.656 tors. eta vs tors. theta energy: -124.787 Dist. restrs. and SS energy: 10.785 (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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2972.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.323363 (E_RNA) where: Base-Base interactions energy: -2041.920 where: short stacking energy: -875.537 Base-Backbone interact. energy: -4.474 local terms energy: -931.930201 where: bonds (distance) C4'-P energy: -163.133 bonds (distance) P-C4' energy: -173.731 flat angles C4'-P-C4' energy: -190.573 flat angles P-C4'-P energy: -138.271 tors. eta vs tors. theta energy: -266.222 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2851.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.392642 (E_RNA) where: Base-Base interactions energy: -1928.132 where: short stacking energy: -856.901 Base-Backbone interact. energy: -4.626 local terms energy: -921.633933 where: bonds (distance) C4'-P energy: -160.202 bonds (distance) P-C4' energy: -181.121 flat angles C4'-P-C4' energy: -196.591 flat angles P-C4'-P energy: -131.600 tors. eta vs tors. theta energy: -252.120 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2802.091462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.820665 (E_RNA) where: Base-Base interactions energy: -1924.791 where: short stacking energy: -829.447 Base-Backbone interact. energy: -4.414 local terms energy: -875.616032 where: bonds (distance) C4'-P energy: -158.983 bonds (distance) P-C4' energy: -164.821 flat angles C4'-P-C4' energy: -181.132 flat angles P-C4'-P energy: -135.475 tors. eta vs tors. theta energy: -235.204 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2649.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.907508 (E_RNA) where: Base-Base interactions energy: -1810.379 where: short stacking energy: -793.793 Base-Backbone interact. energy: -3.857 local terms energy: -840.672166 where: bonds (distance) C4'-P energy: -153.721 bonds (distance) P-C4' energy: -155.396 flat angles C4'-P-C4' energy: -181.690 flat angles P-C4'-P energy: -121.233 tors. eta vs tors. theta energy: -228.631 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2567.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.310802 (E_RNA) where: Base-Base interactions energy: -1750.400 where: short stacking energy: -755.088 Base-Backbone interact. energy: -1.957 local terms energy: -818.953913 where: bonds (distance) C4'-P energy: -158.079 bonds (distance) P-C4' energy: -154.808 flat angles C4'-P-C4' energy: -176.598 flat angles P-C4'-P energy: -109.473 tors. eta vs tors. theta energy: -219.996 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2391.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.571542 (E_RNA) where: Base-Base interactions energy: -1657.844 where: short stacking energy: -694.500 Base-Backbone interact. energy: 2.439 local terms energy: -738.166400 where: bonds (distance) C4'-P energy: -132.454 bonds (distance) P-C4' energy: -133.703 flat angles C4'-P-C4' energy: -171.184 flat angles P-C4'-P energy: -111.084 tors. eta vs tors. theta energy: -189.742 Dist. restrs. and SS energy: 2.250 (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: 131 Temperature: 1.200000 Total energy: -2224.866056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.866056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.106521 (E_RNA) where: Base-Base interactions energy: -1510.485 where: short stacking energy: -639.009 Base-Backbone interact. energy: 6.123 local terms energy: -722.745065 where: bonds (distance) C4'-P energy: -150.173 bonds (distance) P-C4' energy: -147.641 flat angles C4'-P-C4' energy: -151.436 flat angles P-C4'-P energy: -103.223 tors. eta vs tors. theta energy: -170.272 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2227.032637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.032637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.362105 (E_RNA) where: Base-Base interactions energy: -1541.003 where: short stacking energy: -615.420 Base-Backbone interact. energy: -2.760 local terms energy: -695.598309 where: bonds (distance) C4'-P energy: -116.151 bonds (distance) P-C4' energy: -162.657 flat angles C4'-P-C4' energy: -155.618 flat angles P-C4'-P energy: -109.991 tors. eta vs tors. theta energy: -151.181 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2082.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.640961 (E_RNA) where: Base-Base interactions energy: -1441.749 where: short stacking energy: -560.838 Base-Backbone interact. energy: -0.493 local terms energy: -645.399143 where: bonds (distance) C4'-P energy: -146.376 bonds (distance) P-C4' energy: -115.043 flat angles C4'-P-C4' energy: -135.658 flat angles P-C4'-P energy: -93.903 tors. eta vs tors. theta energy: -154.419 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -2024.774474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.774474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.254828 (E_RNA) where: Base-Base interactions energy: -1397.511 where: short stacking energy: -567.444 Base-Backbone interact. energy: -0.948 local terms energy: -633.795415 where: bonds (distance) C4'-P energy: -107.013 bonds (distance) P-C4' energy: -152.937 flat angles C4'-P-C4' energy: -140.913 flat angles P-C4'-P energy: -84.374 tors. eta vs tors. theta energy: -148.558 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2973.772075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.772075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.649876 (E_RNA) where: Base-Base interactions energy: -2029.505 where: short stacking energy: -879.375 Base-Backbone interact. energy: -6.233 local terms energy: -943.911361 where: bonds (distance) C4'-P energy: -170.345 bonds (distance) P-C4' energy: -187.780 flat angles C4'-P-C4' energy: -200.454 flat angles P-C4'-P energy: -122.524 tors. eta vs tors. theta energy: -262.809 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2845.591554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.591554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.581689 (E_RNA) where: Base-Base interactions energy: -1935.600 where: short stacking energy: -852.850 Base-Backbone interact. energy: -3.218 local terms energy: -909.763089 where: bonds (distance) C4'-P energy: -168.545 bonds (distance) P-C4' energy: -161.001 flat angles C4'-P-C4' energy: -192.992 flat angles P-C4'-P energy: -132.694 tors. eta vs tors. theta energy: -254.532 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2764.712285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.712285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.868849 (E_RNA) where: Base-Base interactions energy: -1900.124 where: short stacking energy: -828.221 Base-Backbone interact. energy: -2.420 local terms energy: -864.324567 where: bonds (distance) C4'-P energy: -154.942 bonds (distance) P-C4' energy: -168.506 flat angles C4'-P-C4' energy: -173.196 flat angles P-C4'-P energy: -121.589 tors. eta vs tors. theta energy: -246.092 Dist. restrs. and SS energy: 2.157 (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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2647.187195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.187195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.594091 (E_RNA) where: Base-Base interactions energy: -1801.705 where: short stacking energy: -760.770 Base-Backbone interact. energy: -0.624 local terms energy: -853.265554 where: bonds (distance) C4'-P energy: -158.365 bonds (distance) P-C4' energy: -151.584 flat angles C4'-P-C4' energy: -187.172 flat angles P-C4'-P energy: -122.573 tors. eta vs tors. theta energy: -233.571 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2554.457758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.457758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.008305 (E_RNA) where: Base-Base interactions energy: -1738.242 where: short stacking energy: -744.576 Base-Backbone interact. energy: -3.139 local terms energy: -816.628056 where: bonds (distance) C4'-P energy: -128.562 bonds (distance) P-C4' energy: -150.783 flat angles C4'-P-C4' energy: -196.544 flat angles P-C4'-P energy: -127.530 tors. eta vs tors. theta energy: -213.209 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2413.716264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.716264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.870874 (E_RNA) where: Base-Base interactions energy: -1663.622 where: short stacking energy: -690.678 Base-Backbone interact. energy: -2.138 local terms energy: -751.110589 where: bonds (distance) C4'-P energy: -155.845 bonds (distance) P-C4' energy: -151.305 flat angles C4'-P-C4' energy: -175.414 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -176.470 Dist. restrs. and SS energy: 3.155 (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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2284.981672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.981672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.988414 (E_RNA) where: Base-Base interactions energy: -1521.808 where: short stacking energy: -629.333 Base-Backbone interact. energy: 0.772 local terms energy: -768.952576 where: bonds (distance) C4'-P energy: -168.937 bonds (distance) P-C4' energy: -148.779 flat angles C4'-P-C4' energy: -166.420 flat angles P-C4'-P energy: -123.680 tors. eta vs tors. theta energy: -161.137 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2148.663383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.663383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.204674 (E_RNA) where: Base-Base interactions energy: -1456.479 where: short stacking energy: -592.675 Base-Backbone interact. energy: -3.046 local terms energy: -693.679765 where: bonds (distance) C4'-P energy: -136.376 bonds (distance) P-C4' energy: -157.328 flat angles C4'-P-C4' energy: -166.584 flat angles P-C4'-P energy: -68.140 tors. eta vs tors. theta energy: -165.251 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2067.197620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.197620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.307021 (E_RNA) where: Base-Base interactions energy: -1409.459 where: short stacking energy: -574.697 Base-Backbone interact. energy: -0.658 local terms energy: -664.190028 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -140.221 flat angles C4'-P-C4' energy: -149.580 flat angles P-C4'-P energy: -104.493 tors. eta vs tors. theta energy: -148.616 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1988.903611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.903611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.192042 (E_RNA) where: Base-Base interactions energy: -1430.658 where: short stacking energy: -580.335 Base-Backbone interact. energy: -1.516 local terms energy: -567.018361 where: bonds (distance) C4'-P energy: -97.185 bonds (distance) P-C4' energy: -115.191 flat angles C4'-P-C4' energy: -146.253 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -134.489 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2973.966786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.966786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.628420 (E_RNA) where: Base-Base interactions energy: -2049.150 where: short stacking energy: -859.545 Base-Backbone interact. energy: -4.040 local terms energy: -926.438794 where: bonds (distance) C4'-P energy: -173.046 bonds (distance) P-C4' energy: -172.691 flat angles C4'-P-C4' energy: -196.202 flat angles P-C4'-P energy: -124.614 tors. eta vs tors. theta energy: -259.886 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2870.845083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.845083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.558025 (E_RNA) where: Base-Base interactions energy: -1948.657 where: short stacking energy: -887.199 Base-Backbone interact. energy: -2.732 local terms energy: -922.169092 where: bonds (distance) C4'-P energy: -165.191 bonds (distance) P-C4' energy: -161.561 flat angles C4'-P-C4' energy: -190.515 flat angles P-C4'-P energy: -137.665 tors. eta vs tors. theta energy: -267.238 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2776.637036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.637036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.919238 (E_RNA) where: Base-Base interactions energy: -1922.947 where: short stacking energy: -824.687 Base-Backbone interact. energy: 2.306 local terms energy: -859.278375 where: bonds (distance) C4'-P energy: -143.520 bonds (distance) P-C4' energy: -140.597 flat angles C4'-P-C4' energy: -196.039 flat angles P-C4'-P energy: -130.696 tors. eta vs tors. theta energy: -248.426 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2680.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.944703 (E_RNA) where: Base-Base interactions energy: -1847.461 where: short stacking energy: -786.875 Base-Backbone interact. energy: 1.408 local terms energy: -839.891023 where: bonds (distance) C4'-P energy: -147.583 bonds (distance) P-C4' energy: -163.033 flat angles C4'-P-C4' energy: -188.588 flat angles P-C4'-P energy: -106.214 tors. eta vs tors. theta energy: -234.473 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2547.451792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.451792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.138054 (E_RNA) where: Base-Base interactions energy: -1752.915 where: short stacking energy: -733.530 Base-Backbone interact. energy: -1.713 local terms energy: -795.510449 where: bonds (distance) C4'-P energy: -155.891 bonds (distance) P-C4' energy: -143.824 flat angles C4'-P-C4' energy: -175.030 flat angles P-C4'-P energy: -105.448 tors. eta vs tors. theta energy: -215.317 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2391.787069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.787069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.456016 (E_RNA) where: Base-Base interactions energy: -1648.250 where: short stacking energy: -668.497 Base-Backbone interact. energy: 2.574 local terms energy: -748.779615 where: bonds (distance) C4'-P energy: -135.197 bonds (distance) P-C4' energy: -167.506 flat angles C4'-P-C4' energy: -154.983 flat angles P-C4'-P energy: -110.417 tors. eta vs tors. theta energy: -180.676 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2255.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.413571 (E_RNA) where: Base-Base interactions energy: -1544.240 where: short stacking energy: -662.670 Base-Backbone interact. energy: 0.601 local terms energy: -716.774508 where: bonds (distance) C4'-P energy: -125.453 bonds (distance) P-C4' energy: -143.325 flat angles C4'-P-C4' energy: -161.981 flat angles P-C4'-P energy: -91.988 tors. eta vs tors. theta energy: -194.027 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2156.457356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.457356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.348031 (E_RNA) where: Base-Base interactions energy: -1460.710 where: short stacking energy: -610.827 Base-Backbone interact. energy: 1.563 local terms energy: -701.200536 where: bonds (distance) C4'-P energy: -141.482 bonds (distance) P-C4' energy: -131.637 flat angles C4'-P-C4' energy: -156.673 flat angles P-C4'-P energy: -107.114 tors. eta vs tors. theta energy: -164.295 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2076.212211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.212211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.474301 (E_RNA) where: Base-Base interactions energy: -1426.214 where: short stacking energy: -596.366 Base-Backbone interact. energy: 0.271 local terms energy: -658.531058 where: bonds (distance) C4'-P energy: -120.415 bonds (distance) P-C4' energy: -146.448 flat angles C4'-P-C4' energy: -150.103 flat angles P-C4'-P energy: -89.985 tors. eta vs tors. theta energy: -151.580 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1968.181298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.181298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.617618 (E_RNA) where: Base-Base interactions energy: -1350.713 where: short stacking energy: -559.249 Base-Backbone interact. energy: -0.064 local terms energy: -625.841268 where: bonds (distance) C4'-P energy: -123.053 bonds (distance) P-C4' energy: -137.067 flat angles C4'-P-C4' energy: -148.760 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -150.653 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2957.337135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.337135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.253169 (E_RNA) where: Base-Base interactions energy: -2064.863 where: short stacking energy: -900.251 Base-Backbone interact. energy: -1.391 local terms energy: -898.999111 where: bonds (distance) C4'-P energy: -160.941 bonds (distance) P-C4' energy: -159.826 flat angles C4'-P-C4' energy: -193.139 flat angles P-C4'-P energy: -120.504 tors. eta vs tors. theta energy: -264.589 Dist. restrs. and SS energy: 7.916 (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: 134 Temperature: 0.950000 Total energy: -2870.134979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.134979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.770906 (E_RNA) where: Base-Base interactions energy: -1962.095 where: short stacking energy: -847.906 Base-Backbone interact. energy: -3.279 local terms energy: -906.397707 where: bonds (distance) C4'-P energy: -158.565 bonds (distance) P-C4' energy: -177.230 flat angles C4'-P-C4' energy: -189.785 flat angles P-C4'-P energy: -131.241 tors. eta vs tors. theta energy: -249.576 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2781.965826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.965826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.505125 (E_RNA) where: Base-Base interactions energy: -1924.104 where: short stacking energy: -817.606 Base-Backbone interact. energy: 2.244 local terms energy: -861.644530 where: bonds (distance) C4'-P energy: -154.636 bonds (distance) P-C4' energy: -155.393 flat angles C4'-P-C4' energy: -189.395 flat angles P-C4'-P energy: -122.855 tors. eta vs tors. theta energy: -239.365 Dist. restrs. and SS energy: 1.539 (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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2653.557397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.557397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.657728 (E_RNA) where: Base-Base interactions energy: -1842.580 where: short stacking energy: -820.383 Base-Backbone interact. energy: -1.398 local terms energy: -818.679555 where: bonds (distance) C4'-P energy: -148.236 bonds (distance) P-C4' energy: -148.794 flat angles C4'-P-C4' energy: -175.844 flat angles P-C4'-P energy: -104.581 tors. eta vs tors. theta energy: -241.225 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2558.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.048802 (E_RNA) where: Base-Base interactions energy: -1763.292 where: short stacking energy: -755.419 Base-Backbone interact. energy: -4.141 local terms energy: -793.615674 where: bonds (distance) C4'-P energy: -133.424 bonds (distance) P-C4' energy: -154.471 flat angles C4'-P-C4' energy: -176.171 flat angles P-C4'-P energy: -113.756 tors. eta vs tors. theta energy: -215.793 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2436.674895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.674895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.274516 (E_RNA) where: Base-Base interactions energy: -1687.162 where: short stacking energy: -705.705 Base-Backbone interact. energy: 2.115 local terms energy: -755.227384 where: bonds (distance) C4'-P energy: -139.633 bonds (distance) P-C4' energy: -161.300 flat angles C4'-P-C4' energy: -151.169 flat angles P-C4'-P energy: -107.445 tors. eta vs tors. theta energy: -195.679 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2287.867149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.867149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.570302 (E_RNA) where: Base-Base interactions energy: -1560.205 where: short stacking energy: -657.991 Base-Backbone interact. energy: -5.291 local terms energy: -726.074833 where: bonds (distance) C4'-P energy: -130.449 bonds (distance) P-C4' energy: -157.475 flat angles C4'-P-C4' energy: -164.347 flat angles P-C4'-P energy: -89.201 tors. eta vs tors. theta energy: -184.603 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2140.894926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.894926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.138763 (E_RNA) where: Base-Base interactions energy: -1476.913 where: short stacking energy: -591.690 Base-Backbone interact. energy: 1.235 local terms energy: -673.461609 where: bonds (distance) C4'-P energy: -114.394 bonds (distance) P-C4' energy: -142.358 flat angles C4'-P-C4' energy: -159.437 flat angles P-C4'-P energy: -94.747 tors. eta vs tors. theta energy: -162.526 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2140.507119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.507119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.276579 (E_RNA) where: Base-Base interactions energy: -1464.856 where: short stacking energy: -591.628 Base-Backbone interact. energy: 6.452 local terms energy: -688.872829 where: bonds (distance) C4'-P energy: -136.807 bonds (distance) P-C4' energy: -136.767 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -105.554 tors. eta vs tors. theta energy: -161.009 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -2010.878221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.878221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.733320 (E_RNA) where: Base-Base interactions energy: -1390.113 where: short stacking energy: -571.396 Base-Backbone interact. energy: 3.768 local terms energy: -635.387836 where: bonds (distance) C4'-P energy: -121.710 bonds (distance) P-C4' energy: -129.566 flat angles C4'-P-C4' energy: -137.891 flat angles P-C4'-P energy: -86.401 tors. eta vs tors. theta energy: -159.820 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2979.856949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.856949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.623231 (E_RNA) where: Base-Base interactions energy: -2040.549 where: short stacking energy: -898.810 Base-Backbone interact. energy: -1.075 local terms energy: -947.999661 where: bonds (distance) C4'-P energy: -171.521 bonds (distance) P-C4' energy: -178.785 flat angles C4'-P-C4' energy: -205.152 flat angles P-C4'-P energy: -123.419 tors. eta vs tors. theta energy: -269.123 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2833.203676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.203676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.997420 (E_RNA) where: Base-Base interactions energy: -1952.669 where: short stacking energy: -823.582 Base-Backbone interact. energy: -0.072 local terms energy: -882.256271 where: bonds (distance) C4'-P energy: -161.131 bonds (distance) P-C4' energy: -176.100 flat angles C4'-P-C4' energy: -180.501 flat angles P-C4'-P energy: -127.819 tors. eta vs tors. theta energy: -236.706 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2788.868236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.868236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.119609 (E_RNA) where: Base-Base interactions energy: -1912.004 where: short stacking energy: -810.314 Base-Backbone interact. energy: -2.430 local terms energy: -876.685806 where: bonds (distance) C4'-P energy: -162.356 bonds (distance) P-C4' energy: -159.678 flat angles C4'-P-C4' energy: -188.763 flat angles P-C4'-P energy: -119.286 tors. eta vs tors. theta energy: -246.603 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2718.569663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.569663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.263433 (E_RNA) where: Base-Base interactions energy: -1884.552 where: short stacking energy: -803.004 Base-Backbone interact. energy: -1.169 local terms energy: -840.542423 where: bonds (distance) C4'-P energy: -150.739 bonds (distance) P-C4' energy: -145.950 flat angles C4'-P-C4' energy: -170.345 flat angles P-C4'-P energy: -124.368 tors. eta vs tors. theta energy: -249.140 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2542.373749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.753195 (E_RNA) where: Base-Base interactions energy: -1737.664 where: short stacking energy: -746.075 Base-Backbone interact. energy: -0.696 local terms energy: -807.393059 where: bonds (distance) C4'-P energy: -139.302 bonds (distance) P-C4' energy: -167.364 flat angles C4'-P-C4' energy: -170.633 flat angles P-C4'-P energy: -111.487 tors. eta vs tors. theta energy: -218.607 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: 135 Temperature: 1.150000 Total energy: -2417.035752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.035752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.121885 (E_RNA) where: Base-Base interactions energy: -1681.263 where: short stacking energy: -671.961 Base-Backbone interact. energy: -6.840 local terms energy: -736.019738 where: bonds (distance) C4'-P energy: -145.773 bonds (distance) P-C4' energy: -126.513 flat angles C4'-P-C4' energy: -170.965 flat angles P-C4'-P energy: -106.119 tors. eta vs tors. theta energy: -186.650 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2319.874651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.874651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.540148 (E_RNA) where: Base-Base interactions energy: -1591.147 where: short stacking energy: -665.432 Base-Backbone interact. energy: -1.545 local terms energy: -730.847609 where: bonds (distance) C4'-P energy: -140.527 bonds (distance) P-C4' energy: -139.732 flat angles C4'-P-C4' energy: -157.917 flat angles P-C4'-P energy: -101.076 tors. eta vs tors. theta energy: -191.596 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2154.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.600544 (E_RNA) where: Base-Base interactions energy: -1446.684 where: short stacking energy: -567.263 Base-Backbone interact. energy: 0.448 local terms energy: -712.364844 where: bonds (distance) C4'-P energy: -130.881 bonds (distance) P-C4' energy: -171.752 flat angles C4'-P-C4' energy: -144.474 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -164.361 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2203.195557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.939062 (E_RNA) where: Base-Base interactions energy: -1541.400 where: short stacking energy: -620.000 Base-Backbone interact. energy: -4.370 local terms energy: -660.169496 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -132.222 flat angles C4'-P-C4' energy: -154.823 flat angles P-C4'-P energy: -95.957 tors. eta vs tors. theta energy: -156.901 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1987.075445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.075445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.208059 (E_RNA) where: Base-Base interactions energy: -1361.573 where: short stacking energy: -579.853 Base-Backbone interact. energy: -1.226 local terms energy: -627.409622 where: bonds (distance) C4'-P energy: -124.998 bonds (distance) P-C4' energy: -140.407 flat angles C4'-P-C4' energy: -136.407 flat angles P-C4'-P energy: -80.025 tors. eta vs tors. theta energy: -145.573 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2963.087509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.087509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.154489 (E_RNA) where: Base-Base interactions energy: -2048.261 where: short stacking energy: -882.639 Base-Backbone interact. energy: -4.069 local terms energy: -915.824630 where: bonds (distance) C4'-P energy: -149.260 bonds (distance) P-C4' energy: -179.731 flat angles C4'-P-C4' energy: -194.407 flat angles P-C4'-P energy: -123.790 tors. eta vs tors. theta energy: -268.637 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2837.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.710489 (E_RNA) where: Base-Base interactions energy: -1956.372 where: short stacking energy: -852.031 Base-Backbone interact. energy: -0.461 local terms energy: -882.876987 where: bonds (distance) C4'-P energy: -160.343 bonds (distance) P-C4' energy: -171.505 flat angles C4'-P-C4' energy: -182.825 flat angles P-C4'-P energy: -117.837 tors. eta vs tors. theta energy: -250.368 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2816.043202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.043202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.730072 (E_RNA) where: Base-Base interactions energy: -1918.623 where: short stacking energy: -868.832 Base-Backbone interact. energy: -4.028 local terms energy: -900.079287 where: bonds (distance) C4'-P energy: -164.996 bonds (distance) P-C4' energy: -160.434 flat angles C4'-P-C4' energy: -193.634 flat angles P-C4'-P energy: -121.920 tors. eta vs tors. theta energy: -259.096 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2732.819521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.819521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.710808 (E_RNA) where: Base-Base interactions energy: -1878.484 where: short stacking energy: -793.793 Base-Backbone interact. energy: -0.772 local terms energy: -856.454670 where: bonds (distance) C4'-P energy: -154.524 bonds (distance) P-C4' energy: -146.572 flat angles C4'-P-C4' energy: -193.450 flat angles P-C4'-P energy: -108.657 tors. eta vs tors. theta energy: -253.252 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2549.535577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.535577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.159939 (E_RNA) where: Base-Base interactions energy: -1769.740 where: short stacking energy: -767.761 Base-Backbone interact. energy: -3.144 local terms energy: -781.275649 where: bonds (distance) C4'-P energy: -129.566 bonds (distance) P-C4' energy: -153.897 flat angles C4'-P-C4' energy: -154.845 flat angles P-C4'-P energy: -119.282 tors. eta vs tors. theta energy: -223.686 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2375.091956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.091956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.790527 (E_RNA) where: Base-Base interactions energy: -1621.393 where: short stacking energy: -656.526 Base-Backbone interact. energy: -2.309 local terms energy: -757.088034 where: bonds (distance) C4'-P energy: -159.986 bonds (distance) P-C4' energy: -152.176 flat angles C4'-P-C4' energy: -160.123 flat angles P-C4'-P energy: -103.910 tors. eta vs tors. theta energy: -180.893 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2338.109057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.109057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.866829 (E_RNA) where: Base-Base interactions energy: -1586.814 where: short stacking energy: -681.319 Base-Backbone interact. energy: -2.808 local terms energy: -759.244293 where: bonds (distance) C4'-P energy: -140.051 bonds (distance) P-C4' energy: -132.841 flat angles C4'-P-C4' energy: -172.319 flat angles P-C4'-P energy: -110.301 tors. eta vs tors. theta energy: -203.733 Dist. restrs. and SS energy: 10.758 (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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2130.664146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.664146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.744849 (E_RNA) where: Base-Base interactions energy: -1452.210 where: short stacking energy: -597.722 Base-Backbone interact. energy: -0.504 local terms energy: -684.031319 where: bonds (distance) C4'-P energy: -125.211 bonds (distance) P-C4' energy: -145.954 flat angles C4'-P-C4' energy: -162.747 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -144.545 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2121.264187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.264187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.888082 (E_RNA) where: Base-Base interactions energy: -1422.313 where: short stacking energy: -565.671 Base-Backbone interact. energy: -1.732 local terms energy: -702.843335 where: bonds (distance) C4'-P energy: -148.335 bonds (distance) P-C4' energy: -136.523 flat angles C4'-P-C4' energy: -163.898 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -158.805 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -2030.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.612268 (E_RNA) where: Base-Base interactions energy: -1414.427 where: short stacking energy: -578.284 Base-Backbone interact. energy: 1.279 local terms energy: -626.463846 where: bonds (distance) C4'-P energy: -128.039 bonds (distance) P-C4' energy: -122.519 flat angles C4'-P-C4' energy: -120.728 flat angles P-C4'-P energy: -95.754 tors. eta vs tors. theta energy: -159.424 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2953.239227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.239227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.408240 (E_RNA) where: Base-Base interactions energy: -2040.161 where: short stacking energy: -892.358 Base-Backbone interact. energy: -1.602 local terms energy: -917.644758 where: bonds (distance) C4'-P energy: -160.480 bonds (distance) P-C4' energy: -188.377 flat angles C4'-P-C4' energy: -188.654 flat angles P-C4'-P energy: -125.750 tors. eta vs tors. theta energy: -254.384 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2832.549860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.549860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.523461 (E_RNA) where: Base-Base interactions energy: -1954.847 where: short stacking energy: -835.303 Base-Backbone interact. energy: -1.229 local terms energy: -877.447277 where: bonds (distance) C4'-P energy: -154.198 bonds (distance) P-C4' energy: -180.725 flat angles C4'-P-C4' energy: -191.382 flat angles P-C4'-P energy: -103.018 tors. eta vs tors. theta energy: -248.125 Dist. restrs. and SS energy: 0.974 (S_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: 137 Temperature: 1.000000 Total energy: -2844.971598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.971598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.940606 (E_RNA) where: Base-Base interactions energy: -1947.202 where: short stacking energy: -839.281 Base-Backbone interact. energy: -5.574 local terms energy: -898.164669 where: bonds (distance) C4'-P energy: -159.725 bonds (distance) P-C4' energy: -148.262 flat angles C4'-P-C4' energy: -189.935 flat angles P-C4'-P energy: -139.488 tors. eta vs tors. theta energy: -260.754 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2688.533129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.533129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.897383 (E_RNA) where: Base-Base interactions energy: -1854.639 where: short stacking energy: -790.402 Base-Backbone interact. energy: 1.743 local terms energy: -838.001127 where: bonds (distance) C4'-P energy: -153.917 bonds (distance) P-C4' energy: -147.226 flat angles C4'-P-C4' energy: -180.857 flat angles P-C4'-P energy: -118.354 tors. eta vs tors. theta energy: -237.647 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2499.434894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.434894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.482296 (E_RNA) where: Base-Base interactions energy: -1710.511 where: short stacking energy: -750.793 Base-Backbone interact. energy: -1.727 local terms energy: -792.244296 where: bonds (distance) C4'-P energy: -147.584 bonds (distance) P-C4' energy: -163.079 flat angles C4'-P-C4' energy: -165.374 flat angles P-C4'-P energy: -115.530 tors. eta vs tors. theta energy: -200.677 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2372.096634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.096634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.071096 (E_RNA) where: Base-Base interactions energy: -1619.790 where: short stacking energy: -667.292 Base-Backbone interact. energy: -4.179 local terms energy: -755.102546 where: bonds (distance) C4'-P energy: -155.356 bonds (distance) P-C4' energy: -155.558 flat angles C4'-P-C4' energy: -150.302 flat angles P-C4'-P energy: -110.392 tors. eta vs tors. theta energy: -183.495 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2348.540313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.540313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.131075 (E_RNA) where: Base-Base interactions energy: -1574.661 where: short stacking energy: -675.005 Base-Backbone interact. energy: -1.298 local terms energy: -779.171882 where: bonds (distance) C4'-P energy: -164.196 bonds (distance) P-C4' energy: -156.548 flat angles C4'-P-C4' energy: -157.917 flat angles P-C4'-P energy: -109.362 tors. eta vs tors. theta energy: -191.149 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2164.667052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.667052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.360879 (E_RNA) where: Base-Base interactions energy: -1498.490 where: short stacking energy: -631.698 Base-Backbone interact. energy: -2.538 local terms energy: -674.332840 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -147.845 flat angles C4'-P-C4' energy: -152.864 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -156.135 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2054.512866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.512866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.501800 (E_RNA) where: Base-Base interactions energy: -1423.750 where: short stacking energy: -562.993 Base-Backbone interact. energy: 2.582 local terms energy: -637.333387 where: bonds (distance) C4'-P energy: -136.747 bonds (distance) P-C4' energy: -139.241 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -108.998 tors. eta vs tors. theta energy: -123.196 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -2087.293908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.293908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.029562 (E_RNA) where: Base-Base interactions energy: -1444.989 where: short stacking energy: -572.078 Base-Backbone interact. energy: 1.010 local terms energy: -649.050732 where: bonds (distance) C4'-P energy: -137.088 bonds (distance) P-C4' energy: -116.451 flat angles C4'-P-C4' energy: -157.656 flat angles P-C4'-P energy: -88.379 tors. eta vs tors. theta energy: -149.476 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -3005.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.638839 (E_RNA) where: Base-Base interactions energy: -2072.567 where: short stacking energy: -924.014 Base-Backbone interact. energy: -4.650 local terms energy: -933.421869 where: bonds (distance) C4'-P energy: -167.714 bonds (distance) P-C4' energy: -165.623 flat angles C4'-P-C4' energy: -185.841 flat angles P-C4'-P energy: -146.998 tors. eta vs tors. theta energy: -267.245 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2902.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.194132 (E_RNA) where: Base-Base interactions energy: -1989.605 where: short stacking energy: -873.896 Base-Backbone interact. energy: -0.457 local terms energy: -914.132817 where: bonds (distance) C4'-P energy: -172.167 bonds (distance) P-C4' energy: -161.449 flat angles C4'-P-C4' energy: -187.693 flat angles P-C4'-P energy: -131.180 tors. eta vs tors. theta energy: -261.643 Dist. restrs. and SS energy: 1.560 (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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2834.942952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.942952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.246245 (E_RNA) where: Base-Base interactions energy: -1936.072 where: short stacking energy: -815.260 Base-Backbone interact. energy: -5.034 local terms energy: -899.140570 where: bonds (distance) C4'-P energy: -158.246 bonds (distance) P-C4' energy: -169.259 flat angles C4'-P-C4' energy: -190.336 flat angles P-C4'-P energy: -140.995 tors. eta vs tors. theta energy: -240.304 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2725.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.031048 (E_RNA) where: Base-Base interactions energy: -1885.163 where: short stacking energy: -803.963 Base-Backbone interact. energy: -5.241 local terms energy: -840.626484 where: bonds (distance) C4'-P energy: -145.689 bonds (distance) P-C4' energy: -153.351 flat angles C4'-P-C4' energy: -176.056 flat angles P-C4'-P energy: -122.779 tors. eta vs tors. theta energy: -242.751 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2531.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.743235 (E_RNA) where: Base-Base interactions energy: -1737.475 where: short stacking energy: -744.898 Base-Backbone interact. energy: 5.256 local terms energy: -808.523829 where: bonds (distance) C4'-P energy: -142.398 bonds (distance) P-C4' energy: -160.747 flat angles C4'-P-C4' energy: -179.397 flat angles P-C4'-P energy: -112.096 tors. eta vs tors. theta energy: -213.886 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2440.897450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.133544 (E_RNA) where: Base-Base interactions energy: -1654.568 where: short stacking energy: -698.875 Base-Backbone interact. energy: -0.402 local terms energy: -789.163981 where: bonds (distance) C4'-P energy: -168.093 bonds (distance) P-C4' energy: -161.288 flat angles C4'-P-C4' energy: -170.587 flat angles P-C4'-P energy: -110.542 tors. eta vs tors. theta energy: -178.654 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2276.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.888527 (E_RNA) where: Base-Base interactions energy: -1544.590 where: short stacking energy: -620.490 Base-Backbone interact. energy: -2.910 local terms energy: -736.388638 where: bonds (distance) C4'-P energy: -144.685 bonds (distance) P-C4' energy: -151.332 flat angles C4'-P-C4' energy: -146.535 flat angles P-C4'-P energy: -109.276 tors. eta vs tors. theta energy: -184.561 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2203.302559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.302559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.865085 (E_RNA) where: Base-Base interactions energy: -1522.503 where: short stacking energy: -637.827 Base-Backbone interact. energy: -2.328 local terms energy: -685.034199 where: bonds (distance) C4'-P energy: -148.348 bonds (distance) P-C4' energy: -126.278 flat angles C4'-P-C4' energy: -139.707 flat angles P-C4'-P energy: -99.381 tors. eta vs tors. theta energy: -171.320 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2097.195506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.195506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.323143 (E_RNA) where: Base-Base interactions energy: -1424.719 where: short stacking energy: -593.356 Base-Backbone interact. energy: -4.376 local terms energy: -677.227888 where: bonds (distance) C4'-P energy: -112.731 bonds (distance) P-C4' energy: -142.515 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -100.476 tors. eta vs tors. theta energy: -176.136 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1937.307305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.307305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.972088 (E_RNA) where: Base-Base interactions energy: -1337.540 where: short stacking energy: -543.613 Base-Backbone interact. energy: -1.267 local terms energy: -607.164749 where: bonds (distance) C4'-P energy: -130.274 bonds (distance) P-C4' energy: -114.285 flat angles C4'-P-C4' energy: -131.919 flat angles P-C4'-P energy: -80.836 tors. eta vs tors. theta energy: -149.851 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2963.466018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.753041 (E_RNA) where: Base-Base interactions energy: -2031.642 where: short stacking energy: -873.645 Base-Backbone interact. energy: -0.870 local terms energy: -937.240580 where: bonds (distance) C4'-P energy: -167.454 bonds (distance) P-C4' energy: -156.693 flat angles C4'-P-C4' energy: -207.428 flat angles P-C4'-P energy: -132.363 tors. eta vs tors. theta energy: -273.303 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2906.158637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.158637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.747566 (E_RNA) where: Base-Base interactions energy: -1968.014 where: short stacking energy: -866.874 Base-Backbone interact. energy: 1.507 local terms energy: -943.240198 where: bonds (distance) C4'-P energy: -176.584 bonds (distance) P-C4' energy: -183.192 flat angles C4'-P-C4' energy: -193.195 flat angles P-C4'-P energy: -127.881 tors. eta vs tors. theta energy: -262.387 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2794.305095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.305095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.787201 (E_RNA) where: Base-Base interactions energy: -1929.931 where: short stacking energy: -826.624 Base-Backbone interact. energy: -1.678 local terms energy: -870.178161 where: bonds (distance) C4'-P energy: -171.131 bonds (distance) P-C4' energy: -152.129 flat angles C4'-P-C4' energy: -176.579 flat angles P-C4'-P energy: -119.322 tors. eta vs tors. theta energy: -251.017 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2724.046072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.046072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.124007 (E_RNA) where: Base-Base interactions energy: -1872.162 where: short stacking energy: -806.228 Base-Backbone interact. energy: 0.010 local terms energy: -854.972281 where: bonds (distance) C4'-P energy: -155.764 bonds (distance) P-C4' energy: -157.969 flat angles C4'-P-C4' energy: -194.316 flat angles P-C4'-P energy: -114.498 tors. eta vs tors. theta energy: -232.425 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2473.989247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.989247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.530549 (E_RNA) where: Base-Base interactions energy: -1724.074 where: short stacking energy: -728.313 Base-Backbone interact. energy: -4.196 local terms energy: -752.260072 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -155.249 flat angles C4'-P-C4' energy: -153.617 flat angles P-C4'-P energy: -103.131 tors. eta vs tors. theta energy: -203.350 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2435.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.874522 (E_RNA) where: Base-Base interactions energy: -1687.886 where: short stacking energy: -707.365 Base-Backbone interact. energy: -4.315 local terms energy: -746.672832 where: bonds (distance) C4'-P energy: -121.300 bonds (distance) P-C4' energy: -155.663 flat angles C4'-P-C4' energy: -149.698 flat angles P-C4'-P energy: -113.532 tors. eta vs tors. theta energy: -206.480 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2258.847028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.847028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.577449 (E_RNA) where: Base-Base interactions energy: -1529.029 where: short stacking energy: -644.381 Base-Backbone interact. energy: -1.671 local terms energy: -732.876670 where: bonds (distance) C4'-P energy: -145.578 bonds (distance) P-C4' energy: -143.994 flat angles C4'-P-C4' energy: -165.469 flat angles P-C4'-P energy: -93.818 tors. eta vs tors. theta energy: -184.017 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2179.799336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.799336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.895505 (E_RNA) where: Base-Base interactions energy: -1467.533 where: short stacking energy: -584.508 Base-Backbone interact. energy: 2.454 local terms energy: -717.816363 where: bonds (distance) C4'-P energy: -152.859 bonds (distance) P-C4' energy: -137.016 flat angles C4'-P-C4' energy: -158.260 flat angles P-C4'-P energy: -116.614 tors. eta vs tors. theta energy: -153.067 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2066.059690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.059690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.105631 (E_RNA) where: Base-Base interactions energy: -1411.436 where: short stacking energy: -589.186 Base-Backbone interact. energy: -4.154 local terms energy: -662.515679 where: bonds (distance) C4'-P energy: -138.509 bonds (distance) P-C4' energy: -143.791 flat angles C4'-P-C4' energy: -150.048 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -148.501 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1962.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.590717 (E_RNA) where: Base-Base interactions energy: -1403.743 where: short stacking energy: -533.671 Base-Backbone interact. energy: 4.524 local terms energy: -572.372115 where: bonds (distance) C4'-P energy: -120.757 bonds (distance) P-C4' energy: -114.652 flat angles C4'-P-C4' energy: -128.395 flat angles P-C4'-P energy: -85.850 tors. eta vs tors. theta energy: -122.718 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2948.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.869617 (E_RNA) where: Base-Base interactions energy: -2027.292 where: short stacking energy: -879.522 Base-Backbone interact. energy: -2.830 local terms energy: -924.747654 where: bonds (distance) C4'-P energy: -170.088 bonds (distance) P-C4' energy: -168.637 flat angles C4'-P-C4' energy: -197.911 flat angles P-C4'-P energy: -132.120 tors. eta vs tors. theta energy: -255.992 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2879.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.109287 (E_RNA) where: Base-Base interactions energy: -1962.186 where: short stacking energy: -857.084 Base-Backbone interact. energy: 1.271 local terms energy: -921.194491 where: bonds (distance) C4'-P energy: -172.605 bonds (distance) P-C4' energy: -160.916 flat angles C4'-P-C4' energy: -203.643 flat angles P-C4'-P energy: -131.124 tors. eta vs tors. theta energy: -252.906 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2837.208592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.208592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.836612 (E_RNA) where: Base-Base interactions energy: -1948.711 where: short stacking energy: -855.176 Base-Backbone interact. energy: -1.248 local terms energy: -894.877531 where: bonds (distance) C4'-P energy: -166.833 bonds (distance) P-C4' energy: -146.856 flat angles C4'-P-C4' energy: -188.825 flat angles P-C4'-P energy: -124.584 tors. eta vs tors. theta energy: -267.780 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2648.790191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.643159 (E_RNA) where: Base-Base interactions energy: -1817.420 where: short stacking energy: -761.834 Base-Backbone interact. energy: -5.140 local terms energy: -829.083008 where: bonds (distance) C4'-P energy: -150.493 bonds (distance) P-C4' energy: -161.734 flat angles C4'-P-C4' energy: -171.926 flat angles P-C4'-P energy: -116.442 tors. eta vs tors. theta energy: -228.487 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2562.251700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.251700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.905174 (E_RNA) where: Base-Base interactions energy: -1777.152 where: short stacking energy: -770.536 Base-Backbone interact. energy: -3.394 local terms energy: -784.358580 where: bonds (distance) C4'-P energy: -151.610 bonds (distance) P-C4' energy: -141.803 flat angles C4'-P-C4' energy: -171.348 flat angles P-C4'-P energy: -100.035 tors. eta vs tors. theta energy: -219.563 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2458.329799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.329799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.360740 (E_RNA) where: Base-Base interactions energy: -1665.487 where: short stacking energy: -732.825 Base-Backbone interact. energy: -0.718 local terms energy: -799.155554 where: bonds (distance) C4'-P energy: -149.626 bonds (distance) P-C4' energy: -148.079 flat angles C4'-P-C4' energy: -175.150 flat angles P-C4'-P energy: -118.597 tors. eta vs tors. theta energy: -207.703 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2351.306878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.306878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.774699 (E_RNA) where: Base-Base interactions energy: -1631.674 where: short stacking energy: -670.797 Base-Backbone interact. energy: 1.273 local terms energy: -725.373732 where: bonds (distance) C4'-P energy: -145.595 bonds (distance) P-C4' energy: -141.871 flat angles C4'-P-C4' energy: -155.681 flat angles P-C4'-P energy: -106.121 tors. eta vs tors. theta energy: -176.105 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2198.532584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.532584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.716265 (E_RNA) where: Base-Base interactions energy: -1503.058 where: short stacking energy: -611.935 Base-Backbone interact. energy: 3.688 local terms energy: -705.346343 where: bonds (distance) C4'-P energy: -146.859 bonds (distance) P-C4' energy: -133.127 flat angles C4'-P-C4' energy: -150.626 flat angles P-C4'-P energy: -105.246 tors. eta vs tors. theta energy: -169.488 Dist. restrs. and SS energy: 6.184 (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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2120.671354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.671354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.429772 (E_RNA) where: Base-Base interactions energy: -1452.056 where: short stacking energy: -619.843 Base-Backbone interact. energy: -1.719 local terms energy: -675.655059 where: bonds (distance) C4'-P energy: -141.846 bonds (distance) P-C4' energy: -131.506 flat angles C4'-P-C4' energy: -141.111 flat angles P-C4'-P energy: -96.431 tors. eta vs tors. theta energy: -164.761 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1954.425441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.425441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.454362 (E_RNA) where: Base-Base interactions energy: -1370.644 where: short stacking energy: -542.621 Base-Backbone interact. energy: 0.136 local terms energy: -588.946049 where: bonds (distance) C4'-P energy: -102.748 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -148.967 flat angles P-C4'-P energy: -82.980 tors. eta vs tors. theta energy: -126.265 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2983.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.276145 (E_RNA) where: Base-Base interactions energy: -2027.311 where: short stacking energy: -880.881 Base-Backbone interact. energy: -5.314 local terms energy: -955.650846 where: bonds (distance) C4'-P energy: -180.484 bonds (distance) P-C4' energy: -173.023 flat angles C4'-P-C4' energy: -193.108 flat angles P-C4'-P energy: -144.759 tors. eta vs tors. theta energy: -264.278 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2879.084987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.084987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.819701 (E_RNA) where: Base-Base interactions energy: -1961.260 where: short stacking energy: -854.589 Base-Backbone interact. energy: -0.343 local terms energy: -920.215719 where: bonds (distance) C4'-P energy: -168.590 bonds (distance) P-C4' energy: -169.844 flat angles C4'-P-C4' energy: -203.517 flat angles P-C4'-P energy: -120.571 tors. eta vs tors. theta energy: -257.694 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2802.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.301476 (E_RNA) where: Base-Base interactions energy: -1953.489 where: short stacking energy: -838.506 Base-Backbone interact. energy: 1.238 local terms energy: -859.050478 where: bonds (distance) C4'-P energy: -133.165 bonds (distance) P-C4' energy: -165.748 flat angles C4'-P-C4' energy: -171.049 flat angles P-C4'-P energy: -133.837 tors. eta vs tors. theta energy: -255.252 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2676.834636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.834636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.964879 (E_RNA) where: Base-Base interactions energy: -1841.822 where: short stacking energy: -777.012 Base-Backbone interact. energy: -2.872 local terms energy: -834.270604 where: bonds (distance) C4'-P energy: -157.809 bonds (distance) P-C4' energy: -163.804 flat angles C4'-P-C4' energy: -177.116 flat angles P-C4'-P energy: -104.634 tors. eta vs tors. theta energy: -230.907 Dist. restrs. and SS energy: 2.130 (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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2513.151838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.151838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.014771 (E_RNA) where: Base-Base interactions energy: -1744.165 where: short stacking energy: -722.799 Base-Backbone interact. energy: 0.409 local terms energy: -771.258188 where: bonds (distance) C4'-P energy: -135.498 bonds (distance) P-C4' energy: -169.157 flat angles C4'-P-C4' energy: -160.693 flat angles P-C4'-P energy: -115.466 tors. eta vs tors. theta energy: -190.444 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2414.223311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.223311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.509049 (E_RNA) where: Base-Base interactions energy: -1681.671 where: short stacking energy: -680.238 Base-Backbone interact. energy: -3.070 local terms energy: -733.768654 where: bonds (distance) C4'-P energy: -146.364 bonds (distance) P-C4' energy: -149.222 flat angles C4'-P-C4' energy: -145.453 flat angles P-C4'-P energy: -94.720 tors. eta vs tors. theta energy: -198.009 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2281.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.087698 (E_RNA) where: Base-Base interactions energy: -1554.972 where: short stacking energy: -633.320 Base-Backbone interact. energy: 4.069 local terms energy: -735.185265 where: bonds (distance) C4'-P energy: -148.004 bonds (distance) P-C4' energy: -154.527 flat angles C4'-P-C4' energy: -170.209 flat angles P-C4'-P energy: -97.019 tors. eta vs tors. theta energy: -165.427 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2141.274354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.274354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.581780 (E_RNA) where: Base-Base interactions energy: -1487.041 where: short stacking energy: -640.845 Base-Backbone interact. energy: 4.943 local terms energy: -666.483685 where: bonds (distance) C4'-P energy: -132.509 bonds (distance) P-C4' energy: -141.606 flat angles C4'-P-C4' energy: -145.070 flat angles P-C4'-P energy: -88.707 tors. eta vs tors. theta energy: -158.591 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2124.074744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.074744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.295359 (E_RNA) where: Base-Base interactions energy: -1432.163 where: short stacking energy: -552.585 Base-Backbone interact. energy: -1.099 local terms energy: -700.033007 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -162.394 flat angles C4'-P-C4' energy: -157.641 flat angles P-C4'-P energy: -94.779 tors. eta vs tors. theta energy: -151.985 Dist. restrs. and SS energy: 9.221 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1990.612494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.612494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.771320 (E_RNA) where: Base-Base interactions energy: -1348.932 where: short stacking energy: -524.883 Base-Backbone interact. energy: -0.477 local terms energy: -644.362331 where: bonds (distance) C4'-P energy: -136.070 bonds (distance) P-C4' energy: -146.671 flat angles C4'-P-C4' energy: -141.896 flat angles P-C4'-P energy: -88.509 tors. eta vs tors. theta energy: -131.217 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2966.742685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.742685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.170199 (E_RNA) where: Base-Base interactions energy: -2025.953 where: short stacking energy: -895.203 Base-Backbone interact. energy: -4.010 local terms energy: -945.206631 where: bonds (distance) C4'-P energy: -155.562 bonds (distance) P-C4' energy: -181.237 flat angles C4'-P-C4' energy: -204.515 flat angles P-C4'-P energy: -132.501 tors. eta vs tors. theta energy: -271.392 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2876.182475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.182475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.326042 (E_RNA) where: Base-Base interactions energy: -1958.324 where: short stacking energy: -858.608 Base-Backbone interact. energy: -3.358 local terms energy: -916.643738 where: bonds (distance) C4'-P energy: -176.061 bonds (distance) P-C4' energy: -171.290 flat angles C4'-P-C4' energy: -191.324 flat angles P-C4'-P energy: -121.371 tors. eta vs tors. theta energy: -256.598 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2825.371288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.371288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.499071 (E_RNA) where: Base-Base interactions energy: -1949.149 where: short stacking energy: -852.824 Base-Backbone interact. energy: -2.069 local terms energy: -883.281406 where: bonds (distance) C4'-P energy: -159.491 bonds (distance) P-C4' energy: -154.963 flat angles C4'-P-C4' energy: -186.457 flat angles P-C4'-P energy: -127.400 tors. eta vs tors. theta energy: -254.970 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2760.846404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.846404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.112079 (E_RNA) where: Base-Base interactions energy: -1896.562 where: short stacking energy: -810.089 Base-Backbone interact. energy: -0.891 local terms energy: -865.659078 where: bonds (distance) C4'-P energy: -151.452 bonds (distance) P-C4' energy: -178.183 flat angles C4'-P-C4' energy: -174.000 flat angles P-C4'-P energy: -108.646 tors. eta vs tors. theta energy: -253.379 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2546.316067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.316067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.543957 (E_RNA) where: Base-Base interactions energy: -1781.610 where: short stacking energy: -736.537 Base-Backbone interact. energy: -3.236 local terms energy: -766.697184 where: bonds (distance) C4'-P energy: -149.550 bonds (distance) P-C4' energy: -124.356 flat angles C4'-P-C4' energy: -184.801 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -207.213 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2407.916422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.916422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.946544 (E_RNA) where: Base-Base interactions energy: -1634.980 where: short stacking energy: -734.415 Base-Backbone interact. energy: -1.244 local terms energy: -776.722589 where: bonds (distance) C4'-P energy: -128.784 bonds (distance) P-C4' energy: -165.649 flat angles C4'-P-C4' energy: -177.330 flat angles P-C4'-P energy: -101.852 tors. eta vs tors. theta energy: -203.107 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2255.514820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.514820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.933990 (E_RNA) where: Base-Base interactions energy: -1515.956 where: short stacking energy: -643.679 Base-Backbone interact. energy: 0.130 local terms energy: -743.108193 where: bonds (distance) C4'-P energy: -143.576 bonds (distance) P-C4' energy: -156.657 flat angles C4'-P-C4' energy: -161.139 flat angles P-C4'-P energy: -102.142 tors. eta vs tors. theta energy: -179.594 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2174.295570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.295570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.389106 (E_RNA) where: Base-Base interactions energy: -1517.141 where: short stacking energy: -615.112 Base-Backbone interact. energy: 3.039 local terms energy: -670.287861 where: bonds (distance) C4'-P energy: -141.784 bonds (distance) P-C4' energy: -127.455 flat angles C4'-P-C4' energy: -155.687 flat angles P-C4'-P energy: -94.292 tors. eta vs tors. theta energy: -151.069 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2049.343589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.343589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.783443 (E_RNA) where: Base-Base interactions energy: -1394.771 where: short stacking energy: -563.239 Base-Backbone interact. energy: 2.075 local terms energy: -669.086820 where: bonds (distance) C4'-P energy: -146.264 bonds (distance) P-C4' energy: -143.869 flat angles C4'-P-C4' energy: -146.126 flat angles P-C4'-P energy: -87.828 tors. eta vs tors. theta energy: -145.001 Dist. restrs. and SS energy: 12.440 (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: 142 Temperature: 1.350000 Total energy: -2013.502837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.502837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.208222 (E_RNA) where: Base-Base interactions energy: -1384.169 where: short stacking energy: -527.323 Base-Backbone interact. energy: -0.283 local terms energy: -634.755855 where: bonds (distance) C4'-P energy: -148.072 bonds (distance) P-C4' energy: -135.886 flat angles C4'-P-C4' energy: -130.058 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -139.445 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2956.439201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.439201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.435480 (E_RNA) where: Base-Base interactions energy: -2022.952 where: short stacking energy: -884.690 Base-Backbone interact. energy: -2.220 local terms energy: -940.264215 where: bonds (distance) C4'-P energy: -160.429 bonds (distance) P-C4' energy: -171.259 flat angles C4'-P-C4' energy: -200.044 flat angles P-C4'-P energy: -138.727 tors. eta vs tors. theta energy: -269.805 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2865.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.727790 (E_RNA) where: Base-Base interactions energy: -1995.899 where: short stacking energy: -866.750 Base-Backbone interact. energy: -2.907 local terms energy: -869.921452 where: bonds (distance) C4'-P energy: -140.223 bonds (distance) P-C4' energy: -174.040 flat angles C4'-P-C4' energy: -178.179 flat angles P-C4'-P energy: -124.460 tors. eta vs tors. theta energy: -253.019 Dist. restrs. and SS energy: 2.837 (S_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: 143 Temperature: 1.000000 Total energy: -2848.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.534937 (E_RNA) where: Base-Base interactions energy: -1963.054 where: short stacking energy: -836.859 Base-Backbone interact. energy: -0.158 local terms energy: -893.322550 where: bonds (distance) C4'-P energy: -159.579 bonds (distance) P-C4' energy: -169.238 flat angles C4'-P-C4' energy: -183.763 flat angles P-C4'-P energy: -122.424 tors. eta vs tors. theta energy: -258.319 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2728.474967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.474967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.608090 (E_RNA) where: Base-Base interactions energy: -1882.105 where: short stacking energy: -809.896 Base-Backbone interact. energy: -4.796 local terms energy: -844.707569 where: bonds (distance) C4'-P energy: -151.384 bonds (distance) P-C4' energy: -154.080 flat angles C4'-P-C4' energy: -174.533 flat angles P-C4'-P energy: -109.523 tors. eta vs tors. theta energy: -255.187 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2600.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.367426 (E_RNA) where: Base-Base interactions energy: -1806.811 where: short stacking energy: -750.522 Base-Backbone interact. energy: -1.547 local terms energy: -794.009365 where: bonds (distance) C4'-P energy: -129.526 bonds (distance) P-C4' energy: -152.029 flat angles C4'-P-C4' energy: -172.207 flat angles P-C4'-P energy: -113.925 tors. eta vs tors. theta energy: -226.322 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2429.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.015654 (E_RNA) where: Base-Base interactions energy: -1642.630 where: short stacking energy: -727.573 Base-Backbone interact. energy: 0.788 local terms energy: -793.173747 where: bonds (distance) C4'-P energy: -150.130 bonds (distance) P-C4' energy: -159.291 flat angles C4'-P-C4' energy: -166.191 flat angles P-C4'-P energy: -107.427 tors. eta vs tors. theta energy: -210.134 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2328.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.875784 (E_RNA) where: Base-Base interactions energy: -1580.997 where: short stacking energy: -676.921 Base-Backbone interact. energy: -1.914 local terms energy: -750.964273 where: bonds (distance) C4'-P energy: -135.954 bonds (distance) P-C4' energy: -139.074 flat angles C4'-P-C4' energy: -173.080 flat angles P-C4'-P energy: -106.211 tors. eta vs tors. theta energy: -196.645 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2146.932560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.932560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.481667 (E_RNA) where: Base-Base interactions energy: -1487.549 where: short stacking energy: -606.977 Base-Backbone interact. energy: 0.891 local terms energy: -665.823191 where: bonds (distance) C4'-P energy: -128.781 bonds (distance) P-C4' energy: -134.303 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -105.370 tors. eta vs tors. theta energy: -149.701 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2047.749981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.028221 (E_RNA) where: Base-Base interactions energy: -1429.981 where: short stacking energy: -588.528 Base-Backbone interact. energy: 0.591 local terms energy: -635.638962 where: bonds (distance) C4'-P energy: -125.416 bonds (distance) P-C4' energy: -137.278 flat angles C4'-P-C4' energy: -133.386 flat angles P-C4'-P energy: -92.844 tors. eta vs tors. theta energy: -146.715 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1918.226541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.226541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.327008 (E_RNA) where: Base-Base interactions energy: -1313.169 where: short stacking energy: -546.557 Base-Backbone interact. energy: -4.816 local terms energy: -615.342410 where: bonds (distance) C4'-P energy: -111.660 bonds (distance) P-C4' energy: -137.002 flat angles C4'-P-C4' energy: -159.428 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -131.941 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2966.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.711481 (E_RNA) where: Base-Base interactions energy: -2021.284 where: short stacking energy: -877.849 Base-Backbone interact. energy: -1.493 local terms energy: -952.934283 where: bonds (distance) C4'-P energy: -172.434 bonds (distance) P-C4' energy: -179.113 flat angles C4'-P-C4' energy: -203.134 flat angles P-C4'-P energy: -138.949 tors. eta vs tors. theta energy: -259.303 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2823.258505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.258505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.529634 (E_RNA) where: Base-Base interactions energy: -1952.726 where: short stacking energy: -840.481 Base-Backbone interact. energy: 0.089 local terms energy: -872.892220 where: bonds (distance) C4'-P energy: -168.940 bonds (distance) P-C4' energy: -158.549 flat angles C4'-P-C4' energy: -181.330 flat angles P-C4'-P energy: -120.966 tors. eta vs tors. theta energy: -243.107 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2830.885030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.885030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.335100 (E_RNA) where: Base-Base interactions energy: -1947.509 where: short stacking energy: -831.408 Base-Backbone interact. energy: -1.380 local terms energy: -889.446196 where: bonds (distance) C4'-P energy: -142.353 bonds (distance) P-C4' energy: -178.912 flat angles C4'-P-C4' energy: -183.623 flat angles P-C4'-P energy: -121.771 tors. eta vs tors. theta energy: -262.788 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2763.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.118213 (E_RNA) where: Base-Base interactions energy: -1925.109 where: short stacking energy: -802.398 Base-Backbone interact. energy: -2.537 local terms energy: -837.471578 where: bonds (distance) C4'-P energy: -147.267 bonds (distance) P-C4' energy: -148.587 flat angles C4'-P-C4' energy: -179.147 flat angles P-C4'-P energy: -122.184 tors. eta vs tors. theta energy: -240.288 Dist. restrs. and SS energy: 1.522 (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: 144 Temperature: 1.100000 Total energy: -2563.211926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.211926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.200058 (E_RNA) where: Base-Base interactions energy: -1768.336 where: short stacking energy: -740.275 Base-Backbone interact. energy: -3.954 local terms energy: -793.910294 where: bonds (distance) C4'-P energy: -161.256 bonds (distance) P-C4' energy: -163.482 flat angles C4'-P-C4' energy: -176.264 flat angles P-C4'-P energy: -94.883 tors. eta vs tors. theta energy: -198.026 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2405.289347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.289347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.006461 (E_RNA) where: Base-Base interactions energy: -1644.240 where: short stacking energy: -690.294 Base-Backbone interact. energy: 0.060 local terms energy: -768.826276 where: bonds (distance) C4'-P energy: -146.394 bonds (distance) P-C4' energy: -153.828 flat angles C4'-P-C4' energy: -175.764 flat angles P-C4'-P energy: -102.584 tors. eta vs tors. theta energy: -190.256 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2343.437770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.437770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.755907 (E_RNA) where: Base-Base interactions energy: -1596.365 where: short stacking energy: -681.732 Base-Backbone interact. energy: 0.321 local terms energy: -750.711014 where: bonds (distance) C4'-P energy: -139.043 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -171.126 flat angles P-C4'-P energy: -108.082 tors. eta vs tors. theta energy: -189.773 Dist. restrs. and SS energy: 3.318 (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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2160.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.103159 (E_RNA) where: Base-Base interactions energy: -1490.635 where: short stacking energy: -607.432 Base-Backbone interact. energy: -1.483 local terms energy: -674.985409 where: bonds (distance) C4'-P energy: -135.104 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -158.655 flat angles P-C4'-P energy: -92.792 tors. eta vs tors. theta energy: -162.561 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2039.017348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.017348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.584138 (E_RNA) where: Base-Base interactions energy: -1391.484 where: short stacking energy: -565.240 Base-Backbone interact. energy: -1.623 local terms energy: -658.477638 where: bonds (distance) C4'-P energy: -130.643 bonds (distance) P-C4' energy: -138.253 flat angles C4'-P-C4' energy: -155.034 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -143.235 Dist. restrs. and SS energy: 12.567 (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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1990.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.046726 (E_RNA) where: Base-Base interactions energy: -1338.372 where: short stacking energy: -544.504 Base-Backbone interact. energy: 0.231 local terms energy: -662.906371 where: bonds (distance) C4'-P energy: -130.731 bonds (distance) P-C4' energy: -139.682 flat angles C4'-P-C4' energy: -151.681 flat angles P-C4'-P energy: -103.020 tors. eta vs tors. theta energy: -137.792 Dist. restrs. and SS energy: 10.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -3007.852204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.852204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.301659 (E_RNA) where: Base-Base interactions energy: -2070.302 where: short stacking energy: -908.045 Base-Backbone interact. energy: -1.193 local terms energy: -947.807347 where: bonds (distance) C4'-P energy: -161.550 bonds (distance) P-C4' energy: -175.223 flat angles C4'-P-C4' energy: -202.745 flat angles P-C4'-P energy: -137.513 tors. eta vs tors. theta energy: -270.777 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2826.890421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.890421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.181055 (E_RNA) where: Base-Base interactions energy: -1952.049 where: short stacking energy: -870.586 Base-Backbone interact. energy: -3.378 local terms energy: -876.754074 where: bonds (distance) C4'-P energy: -160.531 bonds (distance) P-C4' energy: -155.366 flat angles C4'-P-C4' energy: -179.309 flat angles P-C4'-P energy: -127.474 tors. eta vs tors. theta energy: -254.073 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2787.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.829919 (E_RNA) where: Base-Base interactions energy: -1894.922 where: short stacking energy: -834.803 Base-Backbone interact. energy: 1.249 local terms energy: -897.156746 where: bonds (distance) C4'-P energy: -173.850 bonds (distance) P-C4' energy: -166.174 flat angles C4'-P-C4' energy: -196.348 flat angles P-C4'-P energy: -110.823 tors. eta vs tors. theta energy: -249.961 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2669.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.487642 (E_RNA) where: Base-Base interactions energy: -1823.788 where: short stacking energy: -769.651 Base-Backbone interact. energy: 0.942 local terms energy: -848.641807 where: bonds (distance) C4'-P energy: -158.205 bonds (distance) P-C4' energy: -165.559 flat angles C4'-P-C4' energy: -180.407 flat angles P-C4'-P energy: -118.736 tors. eta vs tors. theta energy: -225.736 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2569.256625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.256625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.278055 (E_RNA) where: Base-Base interactions energy: -1778.305 where: short stacking energy: -740.110 Base-Backbone interact. energy: -1.864 local terms energy: -792.108404 where: bonds (distance) C4'-P energy: -140.928 bonds (distance) P-C4' energy: -154.453 flat angles C4'-P-C4' energy: -165.394 flat angles P-C4'-P energy: -116.640 tors. eta vs tors. theta energy: -214.693 Dist. restrs. and SS energy: 3.021 (S_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: 145 Temperature: 1.150000 Total energy: -2454.317677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.317677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.913182 (E_RNA) where: Base-Base interactions energy: -1691.780 where: short stacking energy: -697.935 Base-Backbone interact. energy: -4.724 local terms energy: -765.409842 where: bonds (distance) C4'-P energy: -151.052 bonds (distance) P-C4' energy: -142.914 flat angles C4'-P-C4' energy: -165.983 flat angles P-C4'-P energy: -108.703 tors. eta vs tors. theta energy: -196.758 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2335.251864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.251864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.728586 (E_RNA) where: Base-Base interactions energy: -1609.034 where: short stacking energy: -674.403 Base-Backbone interact. energy: -0.927 local terms energy: -730.768155 where: bonds (distance) C4'-P energy: -130.984 bonds (distance) P-C4' energy: -132.618 flat angles C4'-P-C4' energy: -166.295 flat angles P-C4'-P energy: -123.658 tors. eta vs tors. theta energy: -177.213 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2126.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.862366 (E_RNA) where: Base-Base interactions energy: -1464.804 where: short stacking energy: -582.516 Base-Backbone interact. energy: -1.030 local terms energy: -667.028550 where: bonds (distance) C4'-P energy: -136.595 bonds (distance) P-C4' energy: -137.468 flat angles C4'-P-C4' energy: -164.206 flat angles P-C4'-P energy: -76.963 tors. eta vs tors. theta energy: -151.797 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2083.212373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.212373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.556750 (E_RNA) where: Base-Base interactions energy: -1394.232 where: short stacking energy: -587.936 Base-Backbone interact. energy: 5.531 local terms energy: -705.855409 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -156.279 flat angles C4'-P-C4' energy: -143.941 flat angles P-C4'-P energy: -118.493 tors. eta vs tors. theta energy: -150.793 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1939.868355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.868355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.701862 (E_RNA) where: Base-Base interactions energy: -1372.278 where: short stacking energy: -556.077 Base-Backbone interact. energy: 6.063 local terms energy: -584.487439 where: bonds (distance) C4'-P energy: -138.822 bonds (distance) P-C4' energy: -125.262 flat angles C4'-P-C4' energy: -126.524 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -127.472 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2993.408591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.408591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.304856 (E_RNA) where: Base-Base interactions energy: -2064.528 where: short stacking energy: -891.563 Base-Backbone interact. energy: -3.481 local terms energy: -937.296114 where: bonds (distance) C4'-P energy: -173.201 bonds (distance) P-C4' energy: -169.127 flat angles C4'-P-C4' energy: -196.912 flat angles P-C4'-P energy: -126.585 tors. eta vs tors. theta energy: -271.471 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2828.974441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.974441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.471666 (E_RNA) where: Base-Base interactions energy: -1968.759 where: short stacking energy: -840.505 Base-Backbone interact. energy: -3.831 local terms energy: -859.881374 where: bonds (distance) C4'-P energy: -156.522 bonds (distance) P-C4' energy: -162.259 flat angles C4'-P-C4' energy: -185.143 flat angles P-C4'-P energy: -116.002 tors. eta vs tors. theta energy: -239.956 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2804.718833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.718833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.032462 (E_RNA) where: Base-Base interactions energy: -1929.447 where: short stacking energy: -802.742 Base-Backbone interact. energy: -3.403 local terms energy: -875.182499 where: bonds (distance) C4'-P energy: -157.266 bonds (distance) P-C4' energy: -157.097 flat angles C4'-P-C4' energy: -189.329 flat angles P-C4'-P energy: -126.250 tors. eta vs tors. theta energy: -245.242 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2645.469321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.469321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.432737 (E_RNA) where: Base-Base interactions energy: -1833.700 where: short stacking energy: -778.623 Base-Backbone interact. energy: 1.460 local terms energy: -815.193284 where: bonds (distance) C4'-P energy: -142.236 bonds (distance) P-C4' energy: -168.908 flat angles C4'-P-C4' energy: -176.773 flat angles P-C4'-P energy: -106.500 tors. eta vs tors. theta energy: -220.776 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2538.611572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.611572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.276309 (E_RNA) where: Base-Base interactions energy: -1739.129 where: short stacking energy: -736.350 Base-Backbone interact. energy: -5.590 local terms energy: -796.557175 where: bonds (distance) C4'-P energy: -141.386 bonds (distance) P-C4' energy: -141.010 flat angles C4'-P-C4' energy: -177.820 flat angles P-C4'-P energy: -121.719 tors. eta vs tors. theta energy: -214.622 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2405.714751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.714751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.767159 (E_RNA) where: Base-Base interactions energy: -1664.446 where: short stacking energy: -706.475 Base-Backbone interact. energy: -3.827 local terms energy: -742.494057 where: bonds (distance) C4'-P energy: -132.643 bonds (distance) P-C4' energy: -143.440 flat angles C4'-P-C4' energy: -164.298 flat angles P-C4'-P energy: -102.321 tors. eta vs tors. theta energy: -199.792 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2341.816206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.816206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.789081 (E_RNA) where: Base-Base interactions energy: -1603.427 where: short stacking energy: -658.477 Base-Backbone interact. energy: 0.349 local terms energy: -744.711913 where: bonds (distance) C4'-P energy: -115.071 bonds (distance) P-C4' energy: -148.373 flat angles C4'-P-C4' energy: -175.664 flat angles P-C4'-P energy: -111.880 tors. eta vs tors. theta energy: -193.723 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2173.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.793765 (E_RNA) where: Base-Base interactions energy: -1495.585 where: short stacking energy: -580.248 Base-Backbone interact. energy: 2.997 local terms energy: -685.206307 where: bonds (distance) C4'-P energy: -133.575 bonds (distance) P-C4' energy: -145.782 flat angles C4'-P-C4' energy: -153.016 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -152.804 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2098.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.636001 (E_RNA) where: Base-Base interactions energy: -1466.914 where: short stacking energy: -597.089 Base-Backbone interact. energy: 0.976 local terms energy: -641.698145 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -141.968 flat angles C4'-P-C4' energy: -145.835 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -161.030 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1955.532773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.532773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.118940 (E_RNA) where: Base-Base interactions energy: -1367.284 where: short stacking energy: -551.771 Base-Backbone interact. energy: 3.746 local terms energy: -603.580770 where: bonds (distance) C4'-P energy: -120.911 bonds (distance) P-C4' energy: -121.728 flat angles C4'-P-C4' energy: -141.209 flat angles P-C4'-P energy: -77.901 tors. eta vs tors. theta energy: -141.832 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -3001.908589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.908589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.433568 (E_RNA) where: Base-Base interactions energy: -2060.159 where: short stacking energy: -907.645 Base-Backbone interact. energy: -2.908 local terms energy: -948.367093 where: bonds (distance) C4'-P energy: -181.154 bonds (distance) P-C4' energy: -167.066 flat angles C4'-P-C4' energy: -195.666 flat angles P-C4'-P energy: -134.766 tors. eta vs tors. theta energy: -269.715 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2866.017551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.017551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.047402 (E_RNA) where: Base-Base interactions energy: -1960.360 where: short stacking energy: -862.659 Base-Backbone interact. energy: -3.671 local terms energy: -904.016784 where: bonds (distance) C4'-P energy: -156.585 bonds (distance) P-C4' energy: -171.814 flat angles C4'-P-C4' energy: -197.360 flat angles P-C4'-P energy: -126.510 tors. eta vs tors. theta energy: -251.748 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2786.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.932901 (E_RNA) where: Base-Base interactions energy: -1922.825 where: short stacking energy: -823.949 Base-Backbone interact. energy: 3.789 local terms energy: -873.896856 where: bonds (distance) C4'-P energy: -162.651 bonds (distance) P-C4' energy: -158.853 flat angles C4'-P-C4' energy: -186.888 flat angles P-C4'-P energy: -116.939 tors. eta vs tors. theta energy: -248.564 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2694.482724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.482724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.558577 (E_RNA) where: Base-Base interactions energy: -1849.250 where: short stacking energy: -786.911 Base-Backbone interact. energy: -2.845 local terms energy: -845.464088 where: bonds (distance) C4'-P energy: -139.188 bonds (distance) P-C4' energy: -175.092 flat angles C4'-P-C4' energy: -180.543 flat angles P-C4'-P energy: -116.129 tors. eta vs tors. theta energy: -234.513 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2525.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.802441 (E_RNA) where: Base-Base interactions energy: -1715.196 where: short stacking energy: -732.551 Base-Backbone interact. energy: -1.070 local terms energy: -811.536605 where: bonds (distance) C4'-P energy: -163.205 bonds (distance) P-C4' energy: -161.150 flat angles C4'-P-C4' energy: -175.417 flat angles P-C4'-P energy: -98.405 tors. eta vs tors. theta energy: -213.360 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2404.726168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.726168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.101207 (E_RNA) where: Base-Base interactions energy: -1657.558 where: short stacking energy: -679.901 Base-Backbone interact. energy: 3.874 local terms energy: -756.417303 where: bonds (distance) C4'-P energy: -143.445 bonds (distance) P-C4' energy: -153.483 flat angles C4'-P-C4' energy: -170.966 flat angles P-C4'-P energy: -93.213 tors. eta vs tors. theta energy: -195.310 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2326.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.122287 (E_RNA) where: Base-Base interactions energy: -1613.136 where: short stacking energy: -677.028 Base-Backbone interact. energy: -0.311 local terms energy: -717.674882 where: bonds (distance) C4'-P energy: -122.738 bonds (distance) P-C4' energy: -132.242 flat angles C4'-P-C4' energy: -165.376 flat angles P-C4'-P energy: -101.332 tors. eta vs tors. theta energy: -195.988 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2202.463929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.463929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.155450 (E_RNA) where: Base-Base interactions energy: -1532.370 where: short stacking energy: -623.620 Base-Backbone interact. energy: 0.088 local terms energy: -672.873098 where: bonds (distance) C4'-P energy: -141.928 bonds (distance) P-C4' energy: -111.824 flat angles C4'-P-C4' energy: -152.970 flat angles P-C4'-P energy: -96.377 tors. eta vs tors. theta energy: -169.773 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2086.098049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.098049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.390966 (E_RNA) where: Base-Base interactions energy: -1431.186 where: short stacking energy: -594.448 Base-Backbone interact. energy: -0.261 local terms energy: -659.943755 where: bonds (distance) C4'-P energy: -132.181 bonds (distance) P-C4' energy: -151.039 flat angles C4'-P-C4' energy: -137.254 flat angles P-C4'-P energy: -92.699 tors. eta vs tors. theta energy: -146.771 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1895.187497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.187497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.253000 (E_RNA) where: Base-Base interactions energy: -1292.402 where: short stacking energy: -516.048 Base-Backbone interact. energy: -0.338 local terms energy: -614.513402 where: bonds (distance) C4'-P energy: -118.481 bonds (distance) P-C4' energy: -140.989 flat angles C4'-P-C4' energy: -142.831 flat angles P-C4'-P energy: -92.341 tors. eta vs tors. theta energy: -119.871 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -3003.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.959234 (E_RNA) where: Base-Base interactions energy: -2049.454 where: short stacking energy: -899.360 Base-Backbone interact. energy: -1.304 local terms energy: -957.201466 where: bonds (distance) C4'-P energy: -172.384 bonds (distance) P-C4' energy: -177.488 flat angles C4'-P-C4' energy: -196.350 flat angles P-C4'-P energy: -131.675 tors. eta vs tors. theta energy: -279.304 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2845.992965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.992965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.849009 (E_RNA) where: Base-Base interactions energy: -1955.421 where: short stacking energy: -841.252 Base-Backbone interact. energy: -5.725 local terms energy: -886.703388 where: bonds (distance) C4'-P energy: -162.132 bonds (distance) P-C4' energy: -157.938 flat angles C4'-P-C4' energy: -195.841 flat angles P-C4'-P energy: -115.749 tors. eta vs tors. theta energy: -255.044 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2823.632331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.632331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.097223 (E_RNA) where: Base-Base interactions energy: -1941.123 where: short stacking energy: -851.323 Base-Backbone interact. energy: -5.109 local terms energy: -884.864475 where: bonds (distance) C4'-P energy: -153.290 bonds (distance) P-C4' energy: -161.877 flat angles C4'-P-C4' energy: -185.450 flat angles P-C4'-P energy: -131.228 tors. eta vs tors. theta energy: -253.020 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2773.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.820751 (E_RNA) where: Base-Base interactions energy: -1890.334 where: short stacking energy: -829.342 Base-Backbone interact. energy: -2.695 local terms energy: -882.792233 where: bonds (distance) C4'-P energy: -167.436 bonds (distance) P-C4' energy: -152.765 flat angles C4'-P-C4' energy: -192.062 flat angles P-C4'-P energy: -120.826 tors. eta vs tors. theta energy: -249.703 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2512.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.694783 (E_RNA) where: Base-Base interactions energy: -1719.082 where: short stacking energy: -730.027 Base-Backbone interact. energy: 2.732 local terms energy: -799.345158 where: bonds (distance) C4'-P energy: -151.602 bonds (distance) P-C4' energy: -162.709 flat angles C4'-P-C4' energy: -168.913 flat angles P-C4'-P energy: -112.395 tors. eta vs tors. theta energy: -203.726 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2367.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.837425 (E_RNA) where: Base-Base interactions energy: -1625.856 where: short stacking energy: -704.145 Base-Backbone interact. energy: -0.496 local terms energy: -745.485947 where: bonds (distance) C4'-P energy: -140.226 bonds (distance) P-C4' energy: -141.074 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -118.848 tors. eta vs tors. theta energy: -183.562 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2325.275425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.275425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.897462 (E_RNA) where: Base-Base interactions energy: -1598.709 where: short stacking energy: -699.656 Base-Backbone interact. energy: -2.275 local terms energy: -726.913885 where: bonds (distance) C4'-P energy: -138.078 bonds (distance) P-C4' energy: -131.352 flat angles C4'-P-C4' energy: -158.975 flat angles P-C4'-P energy: -95.032 tors. eta vs tors. theta energy: -203.477 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2229.408994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.408994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.184617 (E_RNA) where: Base-Base interactions energy: -1500.488 where: short stacking energy: -655.854 Base-Backbone interact. energy: -2.186 local terms energy: -732.509888 where: bonds (distance) C4'-P energy: -147.658 bonds (distance) P-C4' energy: -120.898 flat angles C4'-P-C4' energy: -161.078 flat angles P-C4'-P energy: -114.618 tors. eta vs tors. theta energy: -188.258 Dist. restrs. and SS energy: 5.776 (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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2102.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.893413 (E_RNA) where: Base-Base interactions energy: -1445.159 where: short stacking energy: -585.565 Base-Backbone interact. energy: -2.350 local terms energy: -657.383686 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -130.432 flat angles C4'-P-C4' energy: -138.251 flat angles P-C4'-P energy: -89.108 tors. eta vs tors. theta energy: -162.586 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1956.320717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.320717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.351394 (E_RNA) where: Base-Base interactions energy: -1350.989 where: short stacking energy: -560.475 Base-Backbone interact. energy: -6.094 local terms energy: -609.268439 where: bonds (distance) C4'-P energy: -117.341 bonds (distance) P-C4' energy: -135.856 flat angles C4'-P-C4' energy: -133.484 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -137.628 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2985.252706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.252706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.308560 (E_RNA) where: Base-Base interactions energy: -2049.327 where: short stacking energy: -892.383 Base-Backbone interact. energy: -0.842 local terms energy: -941.139503 where: bonds (distance) C4'-P energy: -177.687 bonds (distance) P-C4' energy: -177.494 flat angles C4'-P-C4' energy: -193.431 flat angles P-C4'-P energy: -126.296 tors. eta vs tors. theta energy: -266.232 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2858.942048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.942048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.286001 (E_RNA) where: Base-Base interactions energy: -1962.026 where: short stacking energy: -840.728 Base-Backbone interact. energy: -4.253 local terms energy: -895.006685 where: bonds (distance) C4'-P energy: -171.685 bonds (distance) P-C4' energy: -167.326 flat angles C4'-P-C4' energy: -192.491 flat angles P-C4'-P energy: -112.839 tors. eta vs tors. theta energy: -250.666 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2809.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.576846 (E_RNA) where: Base-Base interactions energy: -1957.482 where: short stacking energy: -856.812 Base-Backbone interact. energy: -3.239 local terms energy: -858.855420 where: bonds (distance) C4'-P energy: -132.590 bonds (distance) P-C4' energy: -163.301 flat angles C4'-P-C4' energy: -189.349 flat angles P-C4'-P energy: -121.479 tors. eta vs tors. theta energy: -252.135 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2750.996684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.996684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.703827 (E_RNA) where: Base-Base interactions energy: -1897.168 where: short stacking energy: -784.290 Base-Backbone interact. energy: -4.016 local terms energy: -852.519296 where: bonds (distance) C4'-P energy: -164.894 bonds (distance) P-C4' energy: -169.068 flat angles C4'-P-C4' energy: -178.827 flat angles P-C4'-P energy: -110.023 tors. eta vs tors. theta energy: -229.707 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2514.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.226212 (E_RNA) where: Base-Base interactions energy: -1711.715 where: short stacking energy: -731.101 Base-Backbone interact. energy: -1.364 local terms energy: -805.147375 where: bonds (distance) C4'-P energy: -147.363 bonds (distance) P-C4' energy: -156.609 flat angles C4'-P-C4' energy: -181.130 flat angles P-C4'-P energy: -102.823 tors. eta vs tors. theta energy: -217.223 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2336.535339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.535339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.181381 (E_RNA) where: Base-Base interactions energy: -1607.211 where: short stacking energy: -669.748 Base-Backbone interact. energy: -0.267 local terms energy: -734.703885 where: bonds (distance) C4'-P energy: -158.730 bonds (distance) P-C4' energy: -145.647 flat angles C4'-P-C4' energy: -160.068 flat angles P-C4'-P energy: -92.312 tors. eta vs tors. theta energy: -177.948 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2383.941250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.941250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.880116 (E_RNA) where: Base-Base interactions energy: -1644.279 where: short stacking energy: -719.612 Base-Backbone interact. energy: -1.885 local terms energy: -740.715572 where: bonds (distance) C4'-P energy: -131.914 bonds (distance) P-C4' energy: -124.831 flat angles C4'-P-C4' energy: -177.738 flat angles P-C4'-P energy: -101.429 tors. eta vs tors. theta energy: -204.803 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2147.933195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.933195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.341040 (E_RNA) where: Base-Base interactions energy: -1456.184 where: short stacking energy: -615.745 Base-Backbone interact. energy: -2.339 local terms energy: -694.818494 where: bonds (distance) C4'-P energy: -139.620 bonds (distance) P-C4' energy: -157.057 flat angles C4'-P-C4' energy: -164.973 flat angles P-C4'-P energy: -84.394 tors. eta vs tors. theta energy: -148.774 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2058.880909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.880909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.006747 (E_RNA) where: Base-Base interactions energy: -1450.108 where: short stacking energy: -601.323 Base-Backbone interact. energy: 2.342 local terms energy: -619.240694 where: bonds (distance) C4'-P energy: -111.924 bonds (distance) P-C4' energy: -130.024 flat angles C4'-P-C4' energy: -144.419 flat angles P-C4'-P energy: -97.273 tors. eta vs tors. theta energy: -135.601 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1977.828305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.828305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.615164 (E_RNA) where: Base-Base interactions energy: -1374.554 where: short stacking energy: -553.840 Base-Backbone interact. energy: 3.608 local terms energy: -611.669099 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -128.299 flat angles C4'-P-C4' energy: -137.487 flat angles P-C4'-P energy: -86.255 tors. eta vs tors. theta energy: -143.044 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2985.857945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.857945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.089712 (E_RNA) where: Base-Base interactions energy: -2058.784 where: short stacking energy: -919.317 Base-Backbone interact. energy: -2.480 local terms energy: -932.825286 where: bonds (distance) C4'-P energy: -173.953 bonds (distance) P-C4' energy: -178.470 flat angles C4'-P-C4' energy: -197.394 flat angles P-C4'-P energy: -114.908 tors. eta vs tors. theta energy: -268.100 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2857.684265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.684265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.038721 (E_RNA) where: Base-Base interactions energy: -1945.438 where: short stacking energy: -823.660 Base-Backbone interact. energy: -3.709 local terms energy: -911.891015 where: bonds (distance) C4'-P energy: -168.415 bonds (distance) P-C4' energy: -172.598 flat angles C4'-P-C4' energy: -179.550 flat angles P-C4'-P energy: -133.984 tors. eta vs tors. theta energy: -257.344 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2793.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.093627 (E_RNA) where: Base-Base interactions energy: -1929.343 where: short stacking energy: -823.114 Base-Backbone interact. energy: -5.413 local terms energy: -864.338150 where: bonds (distance) C4'-P energy: -143.051 bonds (distance) P-C4' energy: -165.359 flat angles C4'-P-C4' energy: -197.024 flat angles P-C4'-P energy: -120.480 tors. eta vs tors. theta energy: -238.424 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2729.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.980908 (E_RNA) where: Base-Base interactions energy: -1853.757 where: short stacking energy: -771.275 Base-Backbone interact. energy: -4.710 local terms energy: -874.514217 where: bonds (distance) C4'-P energy: -148.287 bonds (distance) P-C4' energy: -163.351 flat angles C4'-P-C4' energy: -194.761 flat angles P-C4'-P energy: -117.982 tors. eta vs tors. theta energy: -250.134 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2494.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.396196 (E_RNA) where: Base-Base interactions energy: -1741.188 where: short stacking energy: -727.181 Base-Backbone interact. energy: -4.210 local terms energy: -750.998038 where: bonds (distance) C4'-P energy: -153.946 bonds (distance) P-C4' energy: -123.345 flat angles C4'-P-C4' energy: -173.165 flat angles P-C4'-P energy: -97.822 tors. eta vs tors. theta energy: -202.719 Dist. restrs. and SS energy: 2.162 (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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2333.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.407840 (E_RNA) where: Base-Base interactions energy: -1575.582 where: short stacking energy: -674.308 Base-Backbone interact. energy: 1.488 local terms energy: -765.313012 where: bonds (distance) C4'-P energy: -123.024 bonds (distance) P-C4' energy: -164.778 flat angles C4'-P-C4' energy: -172.972 flat angles P-C4'-P energy: -118.648 tors. eta vs tors. theta energy: -185.891 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2350.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.963134 (E_RNA) where: Base-Base interactions energy: -1605.212 where: short stacking energy: -691.270 Base-Backbone interact. energy: -0.890 local terms energy: -749.861186 where: bonds (distance) C4'-P energy: -147.080 bonds (distance) P-C4' energy: -136.944 flat angles C4'-P-C4' energy: -156.494 flat angles P-C4'-P energy: -112.913 tors. eta vs tors. theta energy: -196.430 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2131.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.942543 (E_RNA) where: Base-Base interactions energy: -1464.252 where: short stacking energy: -593.501 Base-Backbone interact. energy: -2.752 local terms energy: -667.938729 where: bonds (distance) C4'-P energy: -121.517 bonds (distance) P-C4' energy: -146.443 flat angles C4'-P-C4' energy: -142.354 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -162.391 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2073.688316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.688316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.155006 (E_RNA) where: Base-Base interactions energy: -1422.381 where: short stacking energy: -576.713 Base-Backbone interact. energy: 2.062 local terms energy: -658.835185 where: bonds (distance) C4'-P energy: -122.571 bonds (distance) P-C4' energy: -144.487 flat angles C4'-P-C4' energy: -147.376 flat angles P-C4'-P energy: -90.700 tors. eta vs tors. theta energy: -153.701 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1932.980912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.980912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.569084 (E_RNA) where: Base-Base interactions energy: -1320.912 where: short stacking energy: -542.829 Base-Backbone interact. energy: -2.053 local terms energy: -617.604708 where: bonds (distance) C4'-P energy: -120.942 bonds (distance) P-C4' energy: -153.707 flat angles C4'-P-C4' energy: -134.048 flat angles P-C4'-P energy: -89.425 tors. eta vs tors. theta energy: -119.482 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -3010.972053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.972053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.051874 (E_RNA) where: Base-Base interactions energy: -2064.933 where: short stacking energy: -884.906 Base-Backbone interact. energy: -3.720 local terms energy: -949.398457 where: bonds (distance) C4'-P energy: -171.494 bonds (distance) P-C4' energy: -183.986 flat angles C4'-P-C4' energy: -196.588 flat angles P-C4'-P energy: -128.767 tors. eta vs tors. theta energy: -268.563 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2886.176913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.176913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.557557 (E_RNA) where: Base-Base interactions energy: -1985.929 where: short stacking energy: -855.943 Base-Backbone interact. energy: -2.295 local terms energy: -901.333022 where: bonds (distance) C4'-P energy: -170.212 bonds (distance) P-C4' energy: -152.812 flat angles C4'-P-C4' energy: -194.925 flat angles P-C4'-P energy: -130.828 tors. eta vs tors. theta energy: -252.556 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2812.906584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.906584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.154426 (E_RNA) where: Base-Base interactions energy: -1957.898 where: short stacking energy: -826.696 Base-Backbone interact. energy: 0.279 local terms energy: -863.535945 where: bonds (distance) C4'-P energy: -154.837 bonds (distance) P-C4' energy: -157.418 flat angles C4'-P-C4' energy: -188.070 flat angles P-C4'-P energy: -109.670 tors. eta vs tors. theta energy: -253.542 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2714.880648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.431465 (E_RNA) where: Base-Base interactions energy: -1884.814 where: short stacking energy: -822.081 Base-Backbone interact. energy: -1.051 local terms energy: -831.565723 where: bonds (distance) C4'-P energy: -148.728 bonds (distance) P-C4' energy: -155.653 flat angles C4'-P-C4' energy: -182.321 flat angles P-C4'-P energy: -102.660 tors. eta vs tors. theta energy: -242.202 Dist. restrs. and SS energy: 2.551 (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: 151 Temperature: 1.100000 Total energy: -2529.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.145581 (E_RNA) where: Base-Base interactions energy: -1761.529 where: short stacking energy: -772.527 Base-Backbone interact. energy: -2.317 local terms energy: -767.300015 where: bonds (distance) C4'-P energy: -126.757 bonds (distance) P-C4' energy: -149.758 flat angles C4'-P-C4' energy: -168.809 flat angles P-C4'-P energy: -95.105 tors. eta vs tors. theta energy: -226.871 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2342.432907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.432907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.609528 (E_RNA) where: Base-Base interactions energy: -1605.934 where: short stacking energy: -680.188 Base-Backbone interact. energy: -2.006 local terms energy: -738.669660 where: bonds (distance) C4'-P energy: -143.655 bonds (distance) P-C4' energy: -132.856 flat angles C4'-P-C4' energy: -176.048 flat angles P-C4'-P energy: -100.796 tors. eta vs tors. theta energy: -185.315 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2323.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.280783 (E_RNA) where: Base-Base interactions energy: -1565.907 where: short stacking energy: -678.756 Base-Backbone interact. energy: -2.792 local terms energy: -759.581285 where: bonds (distance) C4'-P energy: -143.989 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -157.876 flat angles P-C4'-P energy: -119.246 tors. eta vs tors. theta energy: -191.877 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2178.180292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.180292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.465593 (E_RNA) where: Base-Base interactions energy: -1526.630 where: short stacking energy: -616.310 Base-Backbone interact. energy: -2.585 local terms energy: -654.250415 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -119.148 flat angles C4'-P-C4' energy: -153.529 flat angles P-C4'-P energy: -95.050 tors. eta vs tors. theta energy: -151.410 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2076.691728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.691728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.333235 (E_RNA) where: Base-Base interactions energy: -1426.748 where: short stacking energy: -565.576 Base-Backbone interact. energy: -4.132 local terms energy: -652.453400 where: bonds (distance) C4'-P energy: -138.412 bonds (distance) P-C4' energy: -128.369 flat angles C4'-P-C4' energy: -140.426 flat angles P-C4'-P energy: -98.536 tors. eta vs tors. theta energy: -146.710 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1985.267235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.267235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.295255 (E_RNA) where: Base-Base interactions energy: -1378.414 where: short stacking energy: -563.761 Base-Backbone interact. energy: 2.508 local terms energy: -616.389950 where: bonds (distance) C4'-P energy: -121.145 bonds (distance) P-C4' energy: -119.195 flat angles C4'-P-C4' energy: -134.660 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -150.641 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -3027.791277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.791277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.035382 (E_RNA) where: Base-Base interactions energy: -2093.788 where: short stacking energy: -913.030 Base-Backbone interact. energy: -2.801 local terms energy: -940.446316 where: bonds (distance) C4'-P energy: -152.829 bonds (distance) P-C4' energy: -173.549 flat angles C4'-P-C4' energy: -205.886 flat angles P-C4'-P energy: -131.298 tors. eta vs tors. theta energy: -276.884 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2836.669302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.669302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.198625 (E_RNA) where: Base-Base interactions energy: -1945.553 where: short stacking energy: -846.843 Base-Backbone interact. energy: -5.337 local terms energy: -888.308830 where: bonds (distance) C4'-P energy: -157.990 bonds (distance) P-C4' energy: -179.196 flat angles C4'-P-C4' energy: -198.098 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -244.562 Dist. restrs. and SS energy: 2.529 (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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2806.461851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.461851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.156509 (E_RNA) where: Base-Base interactions energy: -1929.276 where: short stacking energy: -820.287 Base-Backbone interact. energy: -1.129 local terms energy: -881.751120 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -158.995 flat angles C4'-P-C4' energy: -191.480 flat angles P-C4'-P energy: -140.003 tors. eta vs tors. theta energy: -248.722 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2697.138581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.138581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.901451 (E_RNA) where: Base-Base interactions energy: -1854.564 where: short stacking energy: -804.010 Base-Backbone interact. energy: -1.490 local terms energy: -843.847210 where: bonds (distance) C4'-P energy: -141.477 bonds (distance) P-C4' energy: -165.561 flat angles C4'-P-C4' energy: -183.448 flat angles P-C4'-P energy: -112.376 tors. eta vs tors. theta energy: -240.985 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2547.514325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.661480 (E_RNA) where: Base-Base interactions energy: -1749.893 where: short stacking energy: -745.936 Base-Backbone interact. energy: -6.170 local terms energy: -794.598353 where: bonds (distance) C4'-P energy: -149.411 bonds (distance) P-C4' energy: -164.416 flat angles C4'-P-C4' energy: -171.503 flat angles P-C4'-P energy: -101.907 tors. eta vs tors. theta energy: -207.360 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2406.582707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.582707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.786632 (E_RNA) where: Base-Base interactions energy: -1612.517 where: short stacking energy: -693.873 Base-Backbone interact. energy: 0.027 local terms energy: -798.296378 where: bonds (distance) C4'-P energy: -159.593 bonds (distance) P-C4' energy: -159.442 flat angles C4'-P-C4' energy: -164.352 flat angles P-C4'-P energy: -123.352 tors. eta vs tors. theta energy: -191.557 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2292.678754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.678754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.849782 (E_RNA) where: Base-Base interactions energy: -1563.257 where: short stacking energy: -653.847 Base-Backbone interact. energy: -3.052 local terms energy: -729.540823 where: bonds (distance) C4'-P energy: -135.013 bonds (distance) P-C4' energy: -126.183 flat angles C4'-P-C4' energy: -175.881 flat angles P-C4'-P energy: -109.390 tors. eta vs tors. theta energy: -183.074 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2203.434644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.434644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.683808 (E_RNA) where: Base-Base interactions energy: -1506.399 where: short stacking energy: -637.602 Base-Backbone interact. energy: 1.611 local terms energy: -703.895337 where: bonds (distance) C4'-P energy: -142.635 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -161.101 flat angles P-C4'-P energy: -83.270 tors. eta vs tors. theta energy: -177.455 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2030.484485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.484485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.590351 (E_RNA) where: Base-Base interactions energy: -1408.534 where: short stacking energy: -598.845 Base-Backbone interact. energy: -1.937 local terms energy: -632.119885 where: bonds (distance) C4'-P energy: -140.592 bonds (distance) P-C4' energy: -137.704 flat angles C4'-P-C4' energy: -124.530 flat angles P-C4'-P energy: -77.718 tors. eta vs tors. theta energy: -151.577 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1995.608292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.608292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.605530 (E_RNA) where: Base-Base interactions energy: -1388.822 where: short stacking energy: -571.738 Base-Backbone interact. energy: -2.550 local terms energy: -614.233888 where: bonds (distance) C4'-P energy: -119.046 bonds (distance) P-C4' energy: -130.507 flat angles C4'-P-C4' energy: -134.211 flat angles P-C4'-P energy: -84.077 tors. eta vs tors. theta energy: -146.394 Dist. restrs. and SS energy: 9.997 (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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -3013.904427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.904427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.110384 (E_RNA) where: Base-Base interactions energy: -2075.387 where: short stacking energy: -907.646 Base-Backbone interact. energy: 2.026 local terms energy: -948.748908 where: bonds (distance) C4'-P energy: -156.437 bonds (distance) P-C4' energy: -179.511 flat angles C4'-P-C4' energy: -187.925 flat angles P-C4'-P energy: -150.503 tors. eta vs tors. theta energy: -274.373 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2888.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.711137 (E_RNA) where: Base-Base interactions energy: -1969.964 where: short stacking energy: -865.172 Base-Backbone interact. energy: -0.870 local terms energy: -920.876261 where: bonds (distance) C4'-P energy: -173.645 bonds (distance) P-C4' energy: -171.266 flat angles C4'-P-C4' energy: -198.597 flat angles P-C4'-P energy: -122.030 tors. eta vs tors. theta energy: -255.339 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2804.023658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.023658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.429127 (E_RNA) where: Base-Base interactions energy: -1945.982 where: short stacking energy: -831.254 Base-Backbone interact. energy: 0.276 local terms energy: -862.722989 where: bonds (distance) C4'-P energy: -143.607 bonds (distance) P-C4' energy: -164.896 flat angles C4'-P-C4' energy: -181.845 flat angles P-C4'-P energy: -127.518 tors. eta vs tors. theta energy: -244.857 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2652.481562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.481562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.904274 (E_RNA) where: Base-Base interactions energy: -1802.467 where: short stacking energy: -766.099 Base-Backbone interact. energy: -4.735 local terms energy: -847.702769 where: bonds (distance) C4'-P energy: -134.133 bonds (distance) P-C4' energy: -165.873 flat angles C4'-P-C4' energy: -185.848 flat angles P-C4'-P energy: -127.001 tors. eta vs tors. theta energy: -234.847 Dist. restrs. and SS energy: 2.423 (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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2530.165056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.165056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.706292 (E_RNA) where: Base-Base interactions energy: -1725.773 where: short stacking energy: -710.284 Base-Backbone interact. energy: -0.244 local terms energy: -808.688843 where: bonds (distance) C4'-P energy: -161.705 bonds (distance) P-C4' energy: -136.266 flat angles C4'-P-C4' energy: -171.521 flat angles P-C4'-P energy: -124.098 tors. eta vs tors. theta energy: -215.099 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2395.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.726413 (E_RNA) where: Base-Base interactions energy: -1673.140 where: short stacking energy: -697.767 Base-Backbone interact. energy: -3.427 local terms energy: -723.159947 where: bonds (distance) C4'-P energy: -117.078 bonds (distance) P-C4' energy: -152.504 flat angles C4'-P-C4' energy: -164.599 flat angles P-C4'-P energy: -97.521 tors. eta vs tors. theta energy: -191.458 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2240.010414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.010414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.920979 (E_RNA) where: Base-Base interactions energy: -1543.993 where: short stacking energy: -650.665 Base-Backbone interact. energy: 3.193 local terms energy: -705.121155 where: bonds (distance) C4'-P energy: -135.977 bonds (distance) P-C4' energy: -155.020 flat angles C4'-P-C4' energy: -142.539 flat angles P-C4'-P energy: -105.301 tors. eta vs tors. theta energy: -166.283 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2140.640490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.640490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.737577 (E_RNA) where: Base-Base interactions energy: -1486.277 where: short stacking energy: -616.087 Base-Backbone interact. energy: -2.902 local terms energy: -668.558216 where: bonds (distance) C4'-P energy: -126.542 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -155.852 flat angles P-C4'-P energy: -94.354 tors. eta vs tors. theta energy: -167.796 Dist. restrs. and SS energy: 17.097 (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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2115.997826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.997826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.051780 (E_RNA) where: Base-Base interactions energy: -1459.861 where: short stacking energy: -571.399 Base-Backbone interact. energy: -2.843 local terms energy: -658.347310 where: bonds (distance) C4'-P energy: -131.096 bonds (distance) P-C4' energy: -129.096 flat angles C4'-P-C4' energy: -149.744 flat angles P-C4'-P energy: -81.051 tors. eta vs tors. theta energy: -167.360 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -2043.722042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.722042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.661904 (E_RNA) where: Base-Base interactions energy: -1421.172 where: short stacking energy: -583.859 Base-Backbone interact. energy: -1.150 local terms energy: -631.339565 where: bonds (distance) C4'-P energy: -114.154 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -136.690 flat angles P-C4'-P energy: -91.797 tors. eta vs tors. theta energy: -156.393 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -3017.784509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.784509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.323793 (E_RNA) where: Base-Base interactions energy: -2075.079 where: short stacking energy: -915.658 Base-Backbone interact. energy: -1.968 local terms energy: -949.276705 where: bonds (distance) C4'-P energy: -158.578 bonds (distance) P-C4' energy: -177.549 flat angles C4'-P-C4' energy: -199.917 flat angles P-C4'-P energy: -135.458 tors. eta vs tors. theta energy: -277.774 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2858.784038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.784038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.084720 (E_RNA) where: Base-Base interactions energy: -1960.594 where: short stacking energy: -888.127 Base-Backbone interact. energy: -3.965 local terms energy: -897.525950 where: bonds (distance) C4'-P energy: -158.503 bonds (distance) P-C4' energy: -164.014 flat angles C4'-P-C4' energy: -191.928 flat angles P-C4'-P energy: -118.145 tors. eta vs tors. theta energy: -264.937 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2819.339590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.339590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.797482 (E_RNA) where: Base-Base interactions energy: -1924.443 where: short stacking energy: -827.643 Base-Backbone interact. energy: -2.920 local terms energy: -897.434925 where: bonds (distance) C4'-P energy: -152.654 bonds (distance) P-C4' energy: -164.288 flat angles C4'-P-C4' energy: -191.987 flat angles P-C4'-P energy: -132.008 tors. eta vs tors. theta energy: -256.498 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2672.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.938220 (E_RNA) where: Base-Base interactions energy: -1814.831 where: short stacking energy: -766.627 Base-Backbone interact. energy: -0.807 local terms energy: -858.300795 where: bonds (distance) C4'-P energy: -162.604 bonds (distance) P-C4' energy: -164.209 flat angles C4'-P-C4' energy: -180.606 flat angles P-C4'-P energy: -125.323 tors. eta vs tors. theta energy: -225.559 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2545.162338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.162338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.218000 (E_RNA) where: Base-Base interactions energy: -1716.160 where: short stacking energy: -725.217 Base-Backbone interact. energy: -3.800 local terms energy: -828.257739 where: bonds (distance) C4'-P energy: -147.822 bonds (distance) P-C4' energy: -162.287 flat angles C4'-P-C4' energy: -183.961 flat angles P-C4'-P energy: -114.330 tors. eta vs tors. theta energy: -219.858 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2441.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.145167 (E_RNA) where: Base-Base interactions energy: -1665.250 where: short stacking energy: -672.922 Base-Backbone interact. energy: -4.101 local terms energy: -776.793866 where: bonds (distance) C4'-P energy: -144.347 bonds (distance) P-C4' energy: -155.484 flat angles C4'-P-C4' energy: -171.351 flat angles P-C4'-P energy: -110.564 tors. eta vs tors. theta energy: -195.048 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2344.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.056806 (E_RNA) where: Base-Base interactions energy: -1572.526 where: short stacking energy: -652.187 Base-Backbone interact. energy: -3.003 local terms energy: -771.527961 where: bonds (distance) C4'-P energy: -156.880 bonds (distance) P-C4' energy: -150.629 flat angles C4'-P-C4' energy: -181.849 flat angles P-C4'-P energy: -99.691 tors. eta vs tors. theta energy: -182.479 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2148.241537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.241537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.815945 (E_RNA) where: Base-Base interactions energy: -1473.361 where: short stacking energy: -619.460 Base-Backbone interact. energy: -1.466 local terms energy: -676.988464 where: bonds (distance) C4'-P energy: -142.210 bonds (distance) P-C4' energy: -140.015 flat angles C4'-P-C4' energy: -152.203 flat angles P-C4'-P energy: -84.991 tors. eta vs tors. theta energy: -157.569 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2088.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.829026 (E_RNA) where: Base-Base interactions energy: -1415.766 where: short stacking energy: -576.296 Base-Backbone interact. energy: -3.273 local terms energy: -672.789739 where: bonds (distance) C4'-P energy: -141.928 bonds (distance) P-C4' energy: -154.470 flat angles C4'-P-C4' energy: -159.277 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -143.327 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1983.961647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.961647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.393725 (E_RNA) where: Base-Base interactions energy: -1357.836 where: short stacking energy: -560.927 Base-Backbone interact. energy: -1.433 local terms energy: -639.124080 where: bonds (distance) C4'-P energy: -139.710 bonds (distance) P-C4' energy: -127.774 flat angles C4'-P-C4' energy: -138.186 flat angles P-C4'-P energy: -83.409 tors. eta vs tors. theta energy: -150.045 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -3029.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.392407 (E_RNA) where: Base-Base interactions energy: -2099.716 where: short stacking energy: -919.678 Base-Backbone interact. energy: -2.969 local terms energy: -934.706934 where: bonds (distance) C4'-P energy: -166.703 bonds (distance) P-C4' energy: -167.464 flat angles C4'-P-C4' energy: -197.673 flat angles P-C4'-P energy: -125.509 tors. eta vs tors. theta energy: -277.358 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2886.661771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.661771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.958735 (E_RNA) where: Base-Base interactions energy: -1977.897 where: short stacking energy: -861.103 Base-Backbone interact. energy: -2.512 local terms energy: -910.549803 where: bonds (distance) C4'-P energy: -154.739 bonds (distance) P-C4' energy: -174.811 flat angles C4'-P-C4' energy: -193.072 flat angles P-C4'-P energy: -125.207 tors. eta vs tors. theta energy: -262.721 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2807.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.757042 (E_RNA) where: Base-Base interactions energy: -1916.479 where: short stacking energy: -802.441 Base-Backbone interact. energy: 0.030 local terms energy: -897.307925 where: bonds (distance) C4'-P energy: -159.591 bonds (distance) P-C4' energy: -169.779 flat angles C4'-P-C4' energy: -194.435 flat angles P-C4'-P energy: -125.404 tors. eta vs tors. theta energy: -248.098 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2657.943860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.943860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.228964 (E_RNA) where: Base-Base interactions energy: -1851.698 where: short stacking energy: -810.841 Base-Backbone interact. energy: 1.350 local terms energy: -809.881414 where: bonds (distance) C4'-P energy: -139.292 bonds (distance) P-C4' energy: -138.209 flat angles C4'-P-C4' energy: -186.614 flat angles P-C4'-P energy: -115.184 tors. eta vs tors. theta energy: -230.582 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2550.943618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.703363 (E_RNA) where: Base-Base interactions energy: -1764.809 where: short stacking energy: -750.820 Base-Backbone interact. energy: -2.914 local terms energy: -786.980573 where: bonds (distance) C4'-P energy: -140.394 bonds (distance) P-C4' energy: -158.074 flat angles C4'-P-C4' energy: -167.387 flat angles P-C4'-P energy: -109.268 tors. eta vs tors. theta energy: -211.857 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2375.495077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.495077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.236620 (E_RNA) where: Base-Base interactions energy: -1602.290 where: short stacking energy: -681.289 Base-Backbone interact. energy: -0.472 local terms energy: -776.474696 where: bonds (distance) C4'-P energy: -124.590 bonds (distance) P-C4' energy: -157.045 flat angles C4'-P-C4' energy: -180.008 flat angles P-C4'-P energy: -106.592 tors. eta vs tors. theta energy: -208.239 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2340.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.652310 (E_RNA) where: Base-Base interactions energy: -1612.955 where: short stacking energy: -665.729 Base-Backbone interact. energy: -0.054 local terms energy: -731.642661 where: bonds (distance) C4'-P energy: -135.412 bonds (distance) P-C4' energy: -145.427 flat angles C4'-P-C4' energy: -175.524 flat angles P-C4'-P energy: -104.098 tors. eta vs tors. theta energy: -171.182 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2156.203286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.203286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.076724 (E_RNA) where: Base-Base interactions energy: -1504.318 where: short stacking energy: -619.540 Base-Backbone interact. energy: -0.195 local terms energy: -657.563748 where: bonds (distance) C4'-P energy: -112.980 bonds (distance) P-C4' energy: -156.032 flat angles C4'-P-C4' energy: -143.427 flat angles P-C4'-P energy: -92.887 tors. eta vs tors. theta energy: -152.239 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2114.547166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.547166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.604160 (E_RNA) where: Base-Base interactions energy: -1441.523 where: short stacking energy: -584.580 Base-Backbone interact. energy: 3.301 local terms energy: -682.381751 where: bonds (distance) C4'-P energy: -132.238 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -151.875 flat angles P-C4'-P energy: -109.278 tors. eta vs tors. theta energy: -154.840 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -2060.450247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.450247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.896069 (E_RNA) where: Base-Base interactions energy: -1412.611 where: short stacking energy: -552.708 Base-Backbone interact. energy: -2.854 local terms energy: -650.430909 where: bonds (distance) C4'-P energy: -150.991 bonds (distance) P-C4' energy: -111.003 flat angles C4'-P-C4' energy: -137.501 flat angles P-C4'-P energy: -99.532 tors. eta vs tors. theta energy: -151.402 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -3010.465749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.465749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.829833 (E_RNA) where: Base-Base interactions energy: -2080.105 where: short stacking energy: -908.597 Base-Backbone interact. energy: -2.749 local terms energy: -933.975420 where: bonds (distance) C4'-P energy: -165.585 bonds (distance) P-C4' energy: -170.565 flat angles C4'-P-C4' energy: -207.779 flat angles P-C4'-P energy: -127.403 tors. eta vs tors. theta energy: -262.644 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2905.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.320632 (E_RNA) where: Base-Base interactions energy: -1995.434 where: short stacking energy: -875.492 Base-Backbone interact. energy: -3.750 local terms energy: -909.136285 where: bonds (distance) C4'-P energy: -158.921 bonds (distance) P-C4' energy: -166.800 flat angles C4'-P-C4' energy: -194.908 flat angles P-C4'-P energy: -127.627 tors. eta vs tors. theta energy: -260.881 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2805.501654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.501654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.673036 (E_RNA) where: Base-Base interactions energy: -1929.865 where: short stacking energy: -829.464 Base-Backbone interact. energy: -2.175 local terms energy: -880.633483 where: bonds (distance) C4'-P energy: -144.653 bonds (distance) P-C4' energy: -166.413 flat angles C4'-P-C4' energy: -188.918 flat angles P-C4'-P energy: -132.380 tors. eta vs tors. theta energy: -248.270 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2648.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.244274 (E_RNA) where: Base-Base interactions energy: -1816.447 where: short stacking energy: -766.420 Base-Backbone interact. energy: -5.026 local terms energy: -830.771138 where: bonds (distance) C4'-P energy: -155.974 bonds (distance) P-C4' energy: -140.037 flat angles C4'-P-C4' energy: -192.408 flat angles P-C4'-P energy: -118.859 tors. eta vs tors. theta energy: -223.493 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2506.551863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.551863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.869576 (E_RNA) where: Base-Base interactions energy: -1717.269 where: short stacking energy: -723.302 Base-Backbone interact. energy: -5.629 local terms energy: -791.971403 where: bonds (distance) C4'-P energy: -152.732 bonds (distance) P-C4' energy: -151.781 flat angles C4'-P-C4' energy: -158.663 flat angles P-C4'-P energy: -119.898 tors. eta vs tors. theta energy: -208.897 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2359.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.171004 (E_RNA) where: Base-Base interactions energy: -1611.191 where: short stacking energy: -673.375 Base-Backbone interact. energy: -3.231 local terms energy: -747.748953 where: bonds (distance) C4'-P energy: -152.755 bonds (distance) P-C4' energy: -136.208 flat angles C4'-P-C4' energy: -171.675 flat angles P-C4'-P energy: -99.931 tors. eta vs tors. theta energy: -187.180 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2344.113610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.113610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.734957 (E_RNA) where: Base-Base interactions energy: -1605.207 where: short stacking energy: -641.981 Base-Backbone interact. energy: -1.652 local terms energy: -740.876014 where: bonds (distance) C4'-P energy: -146.069 bonds (distance) P-C4' energy: -152.096 flat angles C4'-P-C4' energy: -155.428 flat angles P-C4'-P energy: -107.438 tors. eta vs tors. theta energy: -179.845 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2149.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.042904 (E_RNA) where: Base-Base interactions energy: -1475.128 where: short stacking energy: -611.107 Base-Backbone interact. energy: 0.760 local terms energy: -683.674666 where: bonds (distance) C4'-P energy: -119.598 bonds (distance) P-C4' energy: -160.197 flat angles C4'-P-C4' energy: -146.339 flat angles P-C4'-P energy: -101.283 tors. eta vs tors. theta energy: -156.258 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2127.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.097752 (E_RNA) where: Base-Base interactions energy: -1481.556 where: short stacking energy: -621.813 Base-Backbone interact. energy: -0.393 local terms energy: -652.148217 where: bonds (distance) C4'-P energy: -125.245 bonds (distance) P-C4' energy: -152.910 flat angles C4'-P-C4' energy: -144.504 flat angles P-C4'-P energy: -78.939 tors. eta vs tors. theta energy: -150.550 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -2007.415896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.415896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.360283 (E_RNA) where: Base-Base interactions energy: -1408.761 where: short stacking energy: -572.349 Base-Backbone interact. energy: -0.160 local terms energy: -611.440193 where: bonds (distance) C4'-P energy: -122.377 bonds (distance) P-C4' energy: -146.564 flat angles C4'-P-C4' energy: -116.174 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -137.388 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -3003.848947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.848947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.868400 (E_RNA) where: Base-Base interactions energy: -2058.131 where: short stacking energy: -918.282 Base-Backbone interact. energy: -0.483 local terms energy: -953.254069 where: bonds (distance) C4'-P energy: -161.698 bonds (distance) P-C4' energy: -165.574 flat angles C4'-P-C4' energy: -216.668 flat angles P-C4'-P energy: -131.230 tors. eta vs tors. theta energy: -278.085 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2855.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.774476 (E_RNA) where: Base-Base interactions energy: -1962.330 where: short stacking energy: -851.078 Base-Backbone interact. energy: -4.937 local terms energy: -891.507993 where: bonds (distance) C4'-P energy: -156.819 bonds (distance) P-C4' energy: -173.642 flat angles C4'-P-C4' energy: -195.492 flat angles P-C4'-P energy: -111.883 tors. eta vs tors. theta energy: -253.672 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2861.452608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.452608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.317282 (E_RNA) where: Base-Base interactions energy: -1951.249 where: short stacking energy: -849.756 Base-Backbone interact. energy: 0.098 local terms energy: -916.165924 where: bonds (distance) C4'-P energy: -177.294 bonds (distance) P-C4' energy: -187.725 flat angles C4'-P-C4' energy: -175.897 flat angles P-C4'-P energy: -125.186 tors. eta vs tors. theta energy: -250.064 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2610.325015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.325015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.825161 (E_RNA) where: Base-Base interactions energy: -1760.152 where: short stacking energy: -791.857 Base-Backbone interact. energy: 0.378 local terms energy: -854.051001 where: bonds (distance) C4'-P energy: -152.904 bonds (distance) P-C4' energy: -172.597 flat angles C4'-P-C4' energy: -176.420 flat angles P-C4'-P energy: -114.750 tors. eta vs tors. theta energy: -237.380 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2567.403734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.403734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.284882 (E_RNA) where: Base-Base interactions energy: -1751.576 where: short stacking energy: -765.394 Base-Backbone interact. energy: -6.346 local terms energy: -815.362566 where: bonds (distance) C4'-P energy: -158.887 bonds (distance) P-C4' energy: -147.759 flat angles C4'-P-C4' energy: -168.133 flat angles P-C4'-P energy: -122.602 tors. eta vs tors. theta energy: -217.981 Dist. restrs. and SS energy: 5.881 (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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2433.408766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.408766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.645796 (E_RNA) where: Base-Base interactions energy: -1673.617 where: short stacking energy: -683.068 Base-Backbone interact. energy: -2.121 local terms energy: -759.908617 where: bonds (distance) C4'-P energy: -147.450 bonds (distance) P-C4' energy: -132.913 flat angles C4'-P-C4' energy: -157.473 flat angles P-C4'-P energy: -117.994 tors. eta vs tors. theta energy: -204.079 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2313.181763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.181763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.617975 (E_RNA) where: Base-Base interactions energy: -1602.513 where: short stacking energy: -653.592 Base-Backbone interact. energy: -1.740 local terms energy: -712.365193 where: bonds (distance) C4'-P energy: -119.108 bonds (distance) P-C4' energy: -151.286 flat angles C4'-P-C4' energy: -159.238 flat angles P-C4'-P energy: -92.292 tors. eta vs tors. theta energy: -190.441 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2149.135171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.135171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.889424 (E_RNA) where: Base-Base interactions energy: -1459.509 where: short stacking energy: -607.402 Base-Backbone interact. energy: -3.087 local terms energy: -693.292560 where: bonds (distance) C4'-P energy: -124.279 bonds (distance) P-C4' energy: -148.962 flat angles C4'-P-C4' energy: -156.608 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -170.283 Dist. restrs. and SS energy: 6.754 (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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2092.867306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.867306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.436390 (E_RNA) where: Base-Base interactions energy: -1460.003 where: short stacking energy: -585.704 Base-Backbone interact. energy: 5.061 local terms energy: -642.494433 where: bonds (distance) C4'-P energy: -115.998 bonds (distance) P-C4' energy: -133.023 flat angles C4'-P-C4' energy: -142.677 flat angles P-C4'-P energy: -101.305 tors. eta vs tors. theta energy: -149.492 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2017.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.092585 (E_RNA) where: Base-Base interactions energy: -1354.671 where: short stacking energy: -545.279 Base-Backbone interact. energy: 1.714 local terms energy: -673.136016 where: bonds (distance) C4'-P energy: -121.051 bonds (distance) P-C4' energy: -140.674 flat angles C4'-P-C4' energy: -148.372 flat angles P-C4'-P energy: -109.486 tors. eta vs tors. theta energy: -153.553 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -3013.345226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.345226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.083053 (E_RNA) where: Base-Base interactions energy: -2091.874 where: short stacking energy: -923.573 Base-Backbone interact. energy: -1.990 local terms energy: -929.218744 where: bonds (distance) C4'-P energy: -152.292 bonds (distance) P-C4' energy: -163.679 flat angles C4'-P-C4' energy: -205.238 flat angles P-C4'-P energy: -143.339 tors. eta vs tors. theta energy: -264.671 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2857.737660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.737660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.000107 (E_RNA) where: Base-Base interactions energy: -1938.482 where: short stacking energy: -847.700 Base-Backbone interact. energy: -1.125 local terms energy: -921.393053 where: bonds (distance) C4'-P energy: -177.195 bonds (distance) P-C4' energy: -177.380 flat angles C4'-P-C4' energy: -195.635 flat angles P-C4'-P energy: -126.967 tors. eta vs tors. theta energy: -244.216 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2813.550155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.550155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.697107 (E_RNA) where: Base-Base interactions energy: -1922.418 where: short stacking energy: -821.198 Base-Backbone interact. energy: -2.456 local terms energy: -895.822423 where: bonds (distance) C4'-P energy: -176.737 bonds (distance) P-C4' energy: -171.309 flat angles C4'-P-C4' energy: -186.933 flat angles P-C4'-P energy: -121.396 tors. eta vs tors. theta energy: -239.448 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2601.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.506707 (E_RNA) where: Base-Base interactions energy: -1802.472 where: short stacking energy: -787.199 Base-Backbone interact. energy: -3.797 local terms energy: -798.238004 where: bonds (distance) C4'-P energy: -138.174 bonds (distance) P-C4' energy: -154.054 flat angles C4'-P-C4' energy: -167.638 flat angles P-C4'-P energy: -115.834 tors. eta vs tors. theta energy: -222.538 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2532.755455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.755455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.968277 (E_RNA) where: Base-Base interactions energy: -1718.407 where: short stacking energy: -737.481 Base-Backbone interact. energy: -1.664 local terms energy: -818.897447 where: bonds (distance) C4'-P energy: -140.584 bonds (distance) P-C4' energy: -152.304 flat angles C4'-P-C4' energy: -185.486 flat angles P-C4'-P energy: -110.919 tors. eta vs tors. theta energy: -229.604 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2417.162148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.162148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.484038 (E_RNA) where: Base-Base interactions energy: -1649.746 where: short stacking energy: -692.992 Base-Backbone interact. energy: -1.729 local terms energy: -768.008825 where: bonds (distance) C4'-P energy: -137.759 bonds (distance) P-C4' energy: -157.773 flat angles C4'-P-C4' energy: -180.376 flat angles P-C4'-P energy: -103.467 tors. eta vs tors. theta energy: -188.633 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2324.734991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.734991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.766346 (E_RNA) where: Base-Base interactions energy: -1596.537 where: short stacking energy: -691.812 Base-Backbone interact. energy: -3.223 local terms energy: -730.006269 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -154.745 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -110.021 tors. eta vs tors. theta energy: -178.377 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2189.536179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.536179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.230532 (E_RNA) where: Base-Base interactions energy: -1533.116 where: short stacking energy: -647.856 Base-Backbone interact. energy: 2.236 local terms energy: -668.350387 where: bonds (distance) C4'-P energy: -135.372 bonds (distance) P-C4' energy: -115.753 flat angles C4'-P-C4' energy: -156.891 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -174.346 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2109.874049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.874049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.836539 (E_RNA) where: Base-Base interactions energy: -1455.959 where: short stacking energy: -614.555 Base-Backbone interact. energy: 4.184 local terms energy: -663.061560 where: bonds (distance) C4'-P energy: -129.893 bonds (distance) P-C4' energy: -132.940 flat angles C4'-P-C4' energy: -142.601 flat angles P-C4'-P energy: -105.672 tors. eta vs tors. theta energy: -151.956 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1992.244508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.103189 (E_RNA) where: Base-Base interactions energy: -1355.737 where: short stacking energy: -556.473 Base-Backbone interact. energy: 3.532 local terms energy: -652.898145 where: bonds (distance) C4'-P energy: -138.862 bonds (distance) P-C4' energy: -139.622 flat angles C4'-P-C4' energy: -137.402 flat angles P-C4'-P energy: -89.494 tors. eta vs tors. theta energy: -147.518 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2971.886480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.886480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.861061 (E_RNA) where: Base-Base interactions energy: -2058.861 where: short stacking energy: -891.458 Base-Backbone interact. energy: 4.585 local terms energy: -928.585485 where: bonds (distance) C4'-P energy: -153.528 bonds (distance) P-C4' energy: -176.663 flat angles C4'-P-C4' energy: -194.517 flat angles P-C4'-P energy: -128.085 tors. eta vs tors. theta energy: -275.792 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2865.173348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.173348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.225306 (E_RNA) where: Base-Base interactions energy: -1951.182 where: short stacking energy: -825.648 Base-Backbone interact. energy: -6.585 local terms energy: -909.458056 where: bonds (distance) C4'-P energy: -162.080 bonds (distance) P-C4' energy: -167.555 flat angles C4'-P-C4' energy: -205.078 flat angles P-C4'-P energy: -125.611 tors. eta vs tors. theta energy: -249.135 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2845.137410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.137410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.580765 (E_RNA) where: Base-Base interactions energy: -1959.245 where: short stacking energy: -832.007 Base-Backbone interact. energy: -2.766 local terms energy: -889.569494 where: bonds (distance) C4'-P energy: -161.246 bonds (distance) P-C4' energy: -158.696 flat angles C4'-P-C4' energy: -188.002 flat angles P-C4'-P energy: -132.851 tors. eta vs tors. theta energy: -248.775 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2669.061758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.061758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.877271 (E_RNA) where: Base-Base interactions energy: -1815.735 where: short stacking energy: -756.320 Base-Backbone interact. energy: -4.646 local terms energy: -850.495684 where: bonds (distance) C4'-P energy: -158.517 bonds (distance) P-C4' energy: -170.208 flat angles C4'-P-C4' energy: -187.700 flat angles P-C4'-P energy: -116.697 tors. eta vs tors. theta energy: -217.375 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2559.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.250563 (E_RNA) where: Base-Base interactions energy: -1795.718 where: short stacking energy: -765.122 Base-Backbone interact. energy: 2.069 local terms energy: -771.601347 where: bonds (distance) C4'-P energy: -129.118 bonds (distance) P-C4' energy: -153.954 flat angles C4'-P-C4' energy: -170.577 flat angles P-C4'-P energy: -110.052 tors. eta vs tors. theta energy: -207.900 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2410.107282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.107282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.479392 (E_RNA) where: Base-Base interactions energy: -1654.569 where: short stacking energy: -710.192 Base-Backbone interact. energy: -2.532 local terms energy: -760.378858 where: bonds (distance) C4'-P energy: -145.842 bonds (distance) P-C4' energy: -149.558 flat angles C4'-P-C4' energy: -164.104 flat angles P-C4'-P energy: -106.445 tors. eta vs tors. theta energy: -194.429 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2349.470948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.470948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.874764 (E_RNA) where: Base-Base interactions energy: -1587.822 where: short stacking energy: -683.127 Base-Backbone interact. energy: -2.629 local terms energy: -765.423535 where: bonds (distance) C4'-P energy: -147.056 bonds (distance) P-C4' energy: -136.710 flat angles C4'-P-C4' energy: -171.041 flat angles P-C4'-P energy: -106.713 tors. eta vs tors. theta energy: -203.903 Dist. restrs. and SS energy: 6.404 (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: 159 Temperature: 1.250000 Total energy: -2211.536929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.536929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.235235 (E_RNA) where: Base-Base interactions energy: -1517.455 where: short stacking energy: -642.212 Base-Backbone interact. energy: -1.391 local terms energy: -701.389584 where: bonds (distance) C4'-P energy: -124.202 bonds (distance) P-C4' energy: -143.704 flat angles C4'-P-C4' energy: -168.436 flat angles P-C4'-P energy: -90.879 tors. eta vs tors. theta energy: -174.170 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2095.171161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.171161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.427638 (E_RNA) where: Base-Base interactions energy: -1449.877 where: short stacking energy: -596.860 Base-Backbone interact. energy: 1.222 local terms energy: -652.772773 where: bonds (distance) C4'-P energy: -132.010 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -141.413 flat angles P-C4'-P energy: -94.121 tors. eta vs tors. theta energy: -161.773 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1977.723635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.723635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.302912 (E_RNA) where: Base-Base interactions energy: -1383.790 where: short stacking energy: -552.002 Base-Backbone interact. energy: -6.898 local terms energy: -606.614804 where: bonds (distance) C4'-P energy: -128.081 bonds (distance) P-C4' energy: -114.665 flat angles C4'-P-C4' energy: -141.358 flat angles P-C4'-P energy: -84.249 tors. eta vs tors. theta energy: -138.262 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -3004.925531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.688037 (E_RNA) where: Base-Base interactions energy: -2062.864 where: short stacking energy: -896.836 Base-Backbone interact. energy: -1.081 local terms energy: -953.742813 where: bonds (distance) C4'-P energy: -170.692 bonds (distance) P-C4' energy: -168.853 flat angles C4'-P-C4' energy: -214.099 flat angles P-C4'-P energy: -134.408 tors. eta vs tors. theta energy: -265.690 Dist. restrs. and SS energy: 12.763 (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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2873.217979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.217979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.973801 (E_RNA) where: Base-Base interactions energy: -1962.056 where: short stacking energy: -880.590 Base-Backbone interact. energy: 1.006 local terms energy: -914.923782 where: bonds (distance) C4'-P energy: -156.931 bonds (distance) P-C4' energy: -181.725 flat angles C4'-P-C4' energy: -185.584 flat angles P-C4'-P energy: -124.503 tors. eta vs tors. theta energy: -266.181 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2785.913016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.913016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.053131 (E_RNA) where: Base-Base interactions energy: -1933.962 where: short stacking energy: -812.953 Base-Backbone interact. energy: -2.723 local terms energy: -856.367310 where: bonds (distance) C4'-P energy: -140.466 bonds (distance) P-C4' energy: -156.760 flat angles C4'-P-C4' energy: -183.764 flat angles P-C4'-P energy: -123.617 tors. eta vs tors. theta energy: -251.761 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2651.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.746760 (E_RNA) where: Base-Base interactions energy: -1830.606 where: short stacking energy: -770.928 Base-Backbone interact. energy: -3.122 local terms energy: -820.019587 where: bonds (distance) C4'-P energy: -148.978 bonds (distance) P-C4' energy: -142.789 flat angles C4'-P-C4' energy: -184.279 flat angles P-C4'-P energy: -113.565 tors. eta vs tors. theta energy: -230.408 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2529.872045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.872045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.483096 (E_RNA) where: Base-Base interactions energy: -1769.033 where: short stacking energy: -752.712 Base-Backbone interact. energy: 0.029 local terms energy: -765.478993 where: bonds (distance) C4'-P energy: -133.902 bonds (distance) P-C4' energy: -145.233 flat angles C4'-P-C4' energy: -173.521 flat angles P-C4'-P energy: -108.851 tors. eta vs tors. theta energy: -203.973 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2392.634232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.634232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.393011 (E_RNA) where: Base-Base interactions energy: -1645.681 where: short stacking energy: -694.245 Base-Backbone interact. energy: -2.683 local terms energy: -753.028634 where: bonds (distance) C4'-P energy: -152.335 bonds (distance) P-C4' energy: -140.544 flat angles C4'-P-C4' energy: -158.637 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -207.861 Dist. restrs. and SS energy: 8.759 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2392.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.000535 (E_RNA) where: Base-Base interactions energy: -1618.091 where: short stacking energy: -683.617 Base-Backbone interact. energy: -2.268 local terms energy: -779.640981 where: bonds (distance) C4'-P energy: -147.879 bonds (distance) P-C4' energy: -153.406 flat angles C4'-P-C4' energy: -178.703 flat angles P-C4'-P energy: -103.871 tors. eta vs tors. theta energy: -195.781 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2197.904560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.904560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.608679 (E_RNA) where: Base-Base interactions energy: -1532.117 where: short stacking energy: -628.800 Base-Backbone interact. energy: -0.572 local terms energy: -671.920195 where: bonds (distance) C4'-P energy: -129.331 bonds (distance) P-C4' energy: -140.883 flat angles C4'-P-C4' energy: -147.371 flat angles P-C4'-P energy: -94.173 tors. eta vs tors. theta energy: -160.163 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2086.751204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.751204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.084745 (E_RNA) where: Base-Base interactions energy: -1472.853 where: short stacking energy: -576.893 Base-Backbone interact. energy: -0.635 local terms energy: -618.596380 where: bonds (distance) C4'-P energy: -110.783 bonds (distance) P-C4' energy: -136.203 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -145.590 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1953.412557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.412557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.551315 (E_RNA) where: Base-Base interactions energy: -1363.596 where: short stacking energy: -542.859 Base-Backbone interact. energy: -0.518 local terms energy: -604.436491 where: bonds (distance) C4'-P energy: -106.605 bonds (distance) P-C4' energy: -151.189 flat angles C4'-P-C4' energy: -134.547 flat angles P-C4'-P energy: -72.266 tors. eta vs tors. theta energy: -139.830 Dist. restrs. and SS energy: 15.139 (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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2975.999098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.999098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.194955 (E_RNA) where: Base-Base interactions energy: -2065.354 where: short stacking energy: -886.853 Base-Backbone interact. energy: -4.544 local terms energy: -915.296234 where: bonds (distance) C4'-P energy: -166.714 bonds (distance) P-C4' energy: -156.942 flat angles C4'-P-C4' energy: -201.174 flat angles P-C4'-P energy: -121.896 tors. eta vs tors. theta energy: -268.570 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2866.310790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.310790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.219163 (E_RNA) where: Base-Base interactions energy: -1937.980 where: short stacking energy: -873.186 Base-Backbone interact. energy: -4.251 local terms energy: -926.989073 where: bonds (distance) C4'-P energy: -161.532 bonds (distance) P-C4' energy: -173.839 flat angles C4'-P-C4' energy: -197.132 flat angles P-C4'-P energy: -141.170 tors. eta vs tors. theta energy: -253.317 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2797.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.546648 (E_RNA) where: Base-Base interactions energy: -1929.409 where: short stacking energy: -853.235 Base-Backbone interact. energy: 1.069 local terms energy: -874.206961 where: bonds (distance) C4'-P energy: -156.695 bonds (distance) P-C4' energy: -164.868 flat angles C4'-P-C4' energy: -193.330 flat angles P-C4'-P energy: -116.963 tors. eta vs tors. theta energy: -242.352 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2684.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.059727 (E_RNA) where: Base-Base interactions energy: -1824.742 where: short stacking energy: -777.064 Base-Backbone interact. energy: 2.664 local terms energy: -863.981897 where: bonds (distance) C4'-P energy: -161.914 bonds (distance) P-C4' energy: -148.709 flat angles C4'-P-C4' energy: -181.160 flat angles P-C4'-P energy: -122.993 tors. eta vs tors. theta energy: -249.205 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2531.659526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.659526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.070660 (E_RNA) where: Base-Base interactions energy: -1719.358 where: short stacking energy: -724.347 Base-Backbone interact. energy: -0.936 local terms energy: -818.776561 where: bonds (distance) C4'-P energy: -153.919 bonds (distance) P-C4' energy: -168.473 flat angles C4'-P-C4' energy: -180.557 flat angles P-C4'-P energy: -108.870 tors. eta vs tors. theta energy: -206.958 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2461.598059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.598059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.659215 (E_RNA) where: Base-Base interactions energy: -1702.440 where: short stacking energy: -704.904 Base-Backbone interact. energy: 5.490 local terms energy: -767.708714 where: bonds (distance) C4'-P energy: -141.286 bonds (distance) P-C4' energy: -146.462 flat angles C4'-P-C4' energy: -181.796 flat angles P-C4'-P energy: -96.479 tors. eta vs tors. theta energy: -201.685 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2275.748262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.748262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.461149 (E_RNA) where: Base-Base interactions energy: -1606.022 where: short stacking energy: -662.082 Base-Backbone interact. energy: 1.750 local terms energy: -675.188751 where: bonds (distance) C4'-P energy: -121.985 bonds (distance) P-C4' energy: -148.914 flat angles C4'-P-C4' energy: -138.060 flat angles P-C4'-P energy: -93.398 tors. eta vs tors. theta energy: -172.831 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2192.894944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.894944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.288184 (E_RNA) where: Base-Base interactions energy: -1489.294 where: short stacking energy: -605.455 Base-Backbone interact. energy: 1.397 local terms energy: -715.390977 where: bonds (distance) C4'-P energy: -136.144 bonds (distance) P-C4' energy: -149.545 flat angles C4'-P-C4' energy: -165.315 flat angles P-C4'-P energy: -87.718 tors. eta vs tors. theta energy: -176.669 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2102.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.016882 (E_RNA) where: Base-Base interactions energy: -1467.110 where: short stacking energy: -615.718 Base-Backbone interact. energy: -3.318 local terms energy: -642.588565 where: bonds (distance) C4'-P energy: -145.450 bonds (distance) P-C4' energy: -103.705 flat angles C4'-P-C4' energy: -142.627 flat angles P-C4'-P energy: -93.743 tors. eta vs tors. theta energy: -157.065 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -2018.044402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.044402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.976465 (E_RNA) where: Base-Base interactions energy: -1408.221 where: short stacking energy: -550.407 Base-Backbone interact. energy: 2.438 local terms energy: -623.193308 where: bonds (distance) C4'-P energy: -135.504 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -140.675 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -135.813 Dist. restrs. and SS energy: 10.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2977.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.408546 (E_RNA) where: Base-Base interactions energy: -2060.364 where: short stacking energy: -895.676 Base-Backbone interact. energy: -4.013 local terms energy: -920.031826 where: bonds (distance) C4'-P energy: -179.222 bonds (distance) P-C4' energy: -159.520 flat angles C4'-P-C4' energy: -195.940 flat angles P-C4'-P energy: -123.950 tors. eta vs tors. theta energy: -261.401 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2827.901139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.901139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.784935 (E_RNA) where: Base-Base interactions energy: -1952.231 where: short stacking energy: -858.065 Base-Backbone interact. energy: -1.727 local terms energy: -877.826777 where: bonds (distance) C4'-P energy: -152.367 bonds (distance) P-C4' energy: -169.361 flat angles C4'-P-C4' energy: -189.664 flat angles P-C4'-P energy: -117.055 tors. eta vs tors. theta energy: -249.380 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2795.639023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.639023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.650889 (E_RNA) where: Base-Base interactions energy: -1941.781 where: short stacking energy: -825.756 Base-Backbone interact. energy: 5.900 local terms energy: -867.769910 where: bonds (distance) C4'-P energy: -148.347 bonds (distance) P-C4' energy: -166.538 flat angles C4'-P-C4' energy: -181.815 flat angles P-C4'-P energy: -119.334 tors. eta vs tors. theta energy: -251.735 Dist. restrs. and SS energy: 8.012 (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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2690.918282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.918282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.219824 (E_RNA) where: Base-Base interactions energy: -1850.328 where: short stacking energy: -772.505 Base-Backbone interact. energy: -3.362 local terms energy: -840.530233 where: bonds (distance) C4'-P energy: -152.971 bonds (distance) P-C4' energy: -153.452 flat angles C4'-P-C4' energy: -183.216 flat angles P-C4'-P energy: -103.357 tors. eta vs tors. theta energy: -247.533 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2509.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.702488 (E_RNA) where: Base-Base interactions energy: -1719.103 where: short stacking energy: -729.416 Base-Backbone interact. energy: 1.657 local terms energy: -795.256512 where: bonds (distance) C4'-P energy: -148.684 bonds (distance) P-C4' energy: -149.540 flat angles C4'-P-C4' energy: -171.191 flat angles P-C4'-P energy: -125.358 tors. eta vs tors. theta energy: -200.483 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2455.050829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.050829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.949583 (E_RNA) where: Base-Base interactions energy: -1669.790 where: short stacking energy: -679.596 Base-Backbone interact. energy: -7.902 local terms energy: -785.257312 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -154.291 flat angles C4'-P-C4' energy: -163.023 flat angles P-C4'-P energy: -120.047 tors. eta vs tors. theta energy: -200.174 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2280.604642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.604642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.985804 (E_RNA) where: Base-Base interactions energy: -1573.449 where: short stacking energy: -656.495 Base-Backbone interact. energy: -1.559 local terms energy: -706.977889 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -146.751 flat angles C4'-P-C4' energy: -149.948 flat angles P-C4'-P energy: -105.893 tors. eta vs tors. theta energy: -179.040 Dist. restrs. and SS energy: 1.381 (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: 162 Temperature: 1.250000 Total energy: -2185.410129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.410129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.320175 (E_RNA) where: Base-Base interactions energy: -1524.980 where: short stacking energy: -623.871 Base-Backbone interact. energy: -0.362 local terms energy: -665.978100 where: bonds (distance) C4'-P energy: -138.566 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -152.893 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -164.496 Dist. restrs. and SS energy: 5.910 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2096.930460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.930460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.735519 (E_RNA) where: Base-Base interactions energy: -1435.585 where: short stacking energy: -581.099 Base-Backbone interact. energy: 0.825 local terms energy: -667.976050 where: bonds (distance) C4'-P energy: -151.271 bonds (distance) P-C4' energy: -129.935 flat angles C4'-P-C4' energy: -131.946 flat angles P-C4'-P energy: -106.756 tors. eta vs tors. theta energy: -148.068 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1984.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.082099 (E_RNA) where: Base-Base interactions energy: -1347.089 where: short stacking energy: -542.363 Base-Backbone interact. energy: -1.029 local terms energy: -641.963721 where: bonds (distance) C4'-P energy: -125.596 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -149.357 flat angles P-C4'-P energy: -93.366 tors. eta vs tors. theta energy: -138.356 Dist. restrs. and SS energy: 5.872 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2968.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.064373 (E_RNA) where: Base-Base interactions energy: -2027.649 where: short stacking energy: -851.087 Base-Backbone interact. energy: -6.130 local terms energy: -944.285302 where: bonds (distance) C4'-P energy: -191.698 bonds (distance) P-C4' energy: -181.017 flat angles C4'-P-C4' energy: -193.120 flat angles P-C4'-P energy: -115.076 tors. eta vs tors. theta energy: -263.374 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2864.615640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.615640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.463791 (E_RNA) where: Base-Base interactions energy: -1964.238 where: short stacking energy: -845.757 Base-Backbone interact. energy: -2.954 local terms energy: -904.271525 where: bonds (distance) C4'-P energy: -159.284 bonds (distance) P-C4' energy: -165.978 flat angles C4'-P-C4' energy: -200.055 flat angles P-C4'-P energy: -120.508 tors. eta vs tors. theta energy: -258.446 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2768.360069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.360069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.133130 (E_RNA) where: Base-Base interactions energy: -1898.421 where: short stacking energy: -827.390 Base-Backbone interact. energy: -1.391 local terms energy: -873.320964 where: bonds (distance) C4'-P energy: -152.547 bonds (distance) P-C4' energy: -159.114 flat angles C4'-P-C4' energy: -194.667 flat angles P-C4'-P energy: -124.271 tors. eta vs tors. theta energy: -242.722 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2644.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.543944 (E_RNA) where: Base-Base interactions energy: -1791.835 where: short stacking energy: -768.400 Base-Backbone interact. energy: -0.254 local terms energy: -853.455143 where: bonds (distance) C4'-P energy: -166.193 bonds (distance) P-C4' energy: -163.129 flat angles C4'-P-C4' energy: -166.499 flat angles P-C4'-P energy: -125.077 tors. eta vs tors. theta energy: -232.557 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2558.759696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.759696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.645389 (E_RNA) where: Base-Base interactions energy: -1740.566 where: short stacking energy: -735.623 Base-Backbone interact. energy: -1.855 local terms energy: -820.223804 where: bonds (distance) C4'-P energy: -154.497 bonds (distance) P-C4' energy: -154.134 flat angles C4'-P-C4' energy: -186.061 flat angles P-C4'-P energy: -116.029 tors. eta vs tors. theta energy: -209.502 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2436.903385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.903385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.726342 (E_RNA) where: Base-Base interactions energy: -1652.783 where: short stacking energy: -669.154 Base-Backbone interact. energy: -2.364 local terms energy: -789.578967 where: bonds (distance) C4'-P energy: -155.671 bonds (distance) P-C4' energy: -151.022 flat angles C4'-P-C4' energy: -173.296 flat angles P-C4'-P energy: -114.655 tors. eta vs tors. theta energy: -194.936 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2351.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.216872 (E_RNA) where: Base-Base interactions energy: -1616.436 where: short stacking energy: -658.406 Base-Backbone interact. energy: -0.241 local terms energy: -739.540284 where: bonds (distance) C4'-P energy: -133.441 bonds (distance) P-C4' energy: -143.449 flat angles C4'-P-C4' energy: -172.209 flat angles P-C4'-P energy: -110.863 tors. eta vs tors. theta energy: -179.579 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2179.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.741072 (E_RNA) where: Base-Base interactions energy: -1508.327 where: short stacking energy: -624.916 Base-Backbone interact. energy: -0.146 local terms energy: -677.268385 where: bonds (distance) C4'-P energy: -135.607 bonds (distance) P-C4' energy: -138.645 flat angles C4'-P-C4' energy: -149.918 flat angles P-C4'-P energy: -96.737 tors. eta vs tors. theta energy: -156.361 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2138.336349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.336349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.039256 (E_RNA) where: Base-Base interactions energy: -1471.001 where: short stacking energy: -627.825 Base-Backbone interact. energy: 1.017 local terms energy: -672.056045 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -131.630 flat angles C4'-P-C4' energy: -155.601 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -177.987 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -2001.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.129384 (E_RNA) where: Base-Base interactions energy: -1389.355 where: short stacking energy: -584.072 Base-Backbone interact. energy: 0.284 local terms energy: -626.058161 where: bonds (distance) C4'-P energy: -116.072 bonds (distance) P-C4' energy: -132.664 flat angles C4'-P-C4' energy: -137.155 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -151.347 Dist. restrs. and SS energy: 13.365 (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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2966.943933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.943933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.213070 (E_RNA) where: Base-Base interactions energy: -2057.970 where: short stacking energy: -890.424 Base-Backbone interact. energy: -4.221 local terms energy: -916.022034 where: bonds (distance) C4'-P energy: -167.772 bonds (distance) P-C4' energy: -160.331 flat angles C4'-P-C4' energy: -197.390 flat angles P-C4'-P energy: -141.291 tors. eta vs tors. theta energy: -249.238 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2903.859257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.988947 (E_RNA) where: Base-Base interactions energy: -1973.289 where: short stacking energy: -841.640 Base-Backbone interact. energy: -1.547 local terms energy: -935.153075 where: bonds (distance) C4'-P energy: -167.216 bonds (distance) P-C4' energy: -174.815 flat angles C4'-P-C4' energy: -194.854 flat angles P-C4'-P energy: -127.516 tors. eta vs tors. theta energy: -270.753 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2797.141733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.141733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.451574 (E_RNA) where: Base-Base interactions energy: -1921.649 where: short stacking energy: -871.247 Base-Backbone interact. energy: 1.602 local terms energy: -880.404631 where: bonds (distance) C4'-P energy: -154.160 bonds (distance) P-C4' energy: -162.186 flat angles C4'-P-C4' energy: -194.586 flat angles P-C4'-P energy: -121.152 tors. eta vs tors. theta energy: -248.320 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2682.701890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.701890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.277508 (E_RNA) where: Base-Base interactions energy: -1789.110 where: short stacking energy: -789.262 Base-Backbone interact. energy: -9.137 local terms energy: -888.030487 where: bonds (distance) C4'-P energy: -157.197 bonds (distance) P-C4' energy: -164.592 flat angles C4'-P-C4' energy: -185.007 flat angles P-C4'-P energy: -137.356 tors. eta vs tors. theta energy: -243.878 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2533.536024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.536024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.131710 (E_RNA) where: Base-Base interactions energy: -1745.590 where: short stacking energy: -728.637 Base-Backbone interact. energy: -0.332 local terms energy: -793.209422 where: bonds (distance) C4'-P energy: -157.467 bonds (distance) P-C4' energy: -153.083 flat angles C4'-P-C4' energy: -167.596 flat angles P-C4'-P energy: -104.220 tors. eta vs tors. theta energy: -210.844 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2377.844519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.844519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.151169 (E_RNA) where: Base-Base interactions energy: -1626.439 where: short stacking energy: -688.872 Base-Backbone interact. energy: -3.229 local terms energy: -758.483103 where: bonds (distance) C4'-P energy: -141.540 bonds (distance) P-C4' energy: -151.335 flat angles C4'-P-C4' energy: -173.704 flat angles P-C4'-P energy: -101.490 tors. eta vs tors. theta energy: -190.414 Dist. restrs. and SS energy: 10.307 (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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2262.604629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.604629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.017945 (E_RNA) where: Base-Base interactions energy: -1532.856 where: short stacking energy: -618.782 Base-Backbone interact. energy: -3.114 local terms energy: -730.047991 where: bonds (distance) C4'-P energy: -162.062 bonds (distance) P-C4' energy: -134.934 flat angles C4'-P-C4' energy: -157.295 flat angles P-C4'-P energy: -91.628 tors. eta vs tors. theta energy: -184.128 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2199.418695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.418695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.640524 (E_RNA) where: Base-Base interactions energy: -1509.686 where: short stacking energy: -636.435 Base-Backbone interact. energy: -3.762 local terms energy: -694.191818 where: bonds (distance) C4'-P energy: -133.438 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -158.208 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -169.565 Dist. restrs. and SS energy: 8.222 (S_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: 164 Temperature: 1.300000 Total energy: -2140.594554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.594554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.063948 (E_RNA) where: Base-Base interactions energy: -1497.192 where: short stacking energy: -589.652 Base-Backbone interact. energy: 1.233 local terms energy: -652.105161 where: bonds (distance) C4'-P energy: -127.090 bonds (distance) P-C4' energy: -127.542 flat angles C4'-P-C4' energy: -158.920 flat angles P-C4'-P energy: -82.272 tors. eta vs tors. theta energy: -156.281 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -2052.392381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.392381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.894730 (E_RNA) where: Base-Base interactions energy: -1383.817 where: short stacking energy: -566.522 Base-Backbone interact. energy: -0.575 local terms energy: -678.503104 where: bonds (distance) C4'-P energy: -157.151 bonds (distance) P-C4' energy: -142.598 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -79.319 tors. eta vs tors. theta energy: -151.336 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -3003.956644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.956644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.570829 (E_RNA) where: Base-Base interactions energy: -2055.205 where: short stacking energy: -873.372 Base-Backbone interact. energy: 0.354 local terms energy: -958.719479 where: bonds (distance) C4'-P energy: -170.615 bonds (distance) P-C4' energy: -172.935 flat angles C4'-P-C4' energy: -194.393 flat angles P-C4'-P energy: -146.962 tors. eta vs tors. theta energy: -273.814 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2920.202834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.202834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.884903 (E_RNA) where: Base-Base interactions energy: -1986.980 where: short stacking energy: -879.022 Base-Backbone interact. energy: -1.674 local terms energy: -935.230585 where: bonds (distance) C4'-P energy: -166.336 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -198.940 flat angles P-C4'-P energy: -137.211 tors. eta vs tors. theta energy: -264.692 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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2772.044015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.044015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.222848 (E_RNA) where: Base-Base interactions energy: -1904.673 where: short stacking energy: -811.277 Base-Backbone interact. energy: -2.230 local terms energy: -867.320121 where: bonds (distance) C4'-P energy: -160.362 bonds (distance) P-C4' energy: -167.570 flat angles C4'-P-C4' energy: -176.698 flat angles P-C4'-P energy: -127.407 tors. eta vs tors. theta energy: -235.283 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2672.570302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.570302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.902764 (E_RNA) where: Base-Base interactions energy: -1831.644 where: short stacking energy: -783.964 Base-Backbone interact. energy: -1.851 local terms energy: -847.408471 where: bonds (distance) C4'-P energy: -137.810 bonds (distance) P-C4' energy: -172.630 flat angles C4'-P-C4' energy: -186.429 flat angles P-C4'-P energy: -114.622 tors. eta vs tors. theta energy: -235.918 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2514.541000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.541000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.976800 (E_RNA) where: Base-Base interactions energy: -1717.709 where: short stacking energy: -750.733 Base-Backbone interact. energy: 0.352 local terms energy: -800.619137 where: bonds (distance) C4'-P energy: -149.056 bonds (distance) P-C4' energy: -139.446 flat angles C4'-P-C4' energy: -172.674 flat angles P-C4'-P energy: -128.896 tors. eta vs tors. theta energy: -210.546 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2354.358145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.358145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.945974 (E_RNA) where: Base-Base interactions energy: -1607.066 where: short stacking energy: -659.656 Base-Backbone interact. energy: 1.611 local terms energy: -758.490403 where: bonds (distance) C4'-P energy: -138.559 bonds (distance) P-C4' energy: -154.238 flat angles C4'-P-C4' energy: -171.525 flat angles P-C4'-P energy: -116.998 tors. eta vs tors. theta energy: -177.172 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2294.824452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.824452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.998721 (E_RNA) where: Base-Base interactions energy: -1590.499 where: short stacking energy: -669.174 Base-Backbone interact. energy: -2.721 local terms energy: -709.778168 where: bonds (distance) C4'-P energy: -122.433 bonds (distance) P-C4' energy: -132.194 flat angles C4'-P-C4' energy: -152.346 flat angles P-C4'-P energy: -117.793 tors. eta vs tors. theta energy: -185.011 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2182.082332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.082332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.803786 (E_RNA) where: Base-Base interactions energy: -1470.359 where: short stacking energy: -647.510 Base-Backbone interact. energy: -1.385 local terms energy: -720.060127 where: bonds (distance) C4'-P energy: -133.507 bonds (distance) P-C4' energy: -149.957 flat angles C4'-P-C4' energy: -163.160 flat angles P-C4'-P energy: -93.440 tors. eta vs tors. theta energy: -179.996 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2152.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.694651 (E_RNA) where: Base-Base interactions energy: -1505.888 where: short stacking energy: -600.257 Base-Backbone interact. energy: 1.306 local terms energy: -658.112289 where: bonds (distance) C4'-P energy: -126.972 bonds (distance) P-C4' energy: -155.074 flat angles C4'-P-C4' energy: -141.032 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -157.672 Dist. restrs. and SS energy: 9.919 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1975.312565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.312565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.819977 (E_RNA) where: Base-Base interactions energy: -1413.715 where: short stacking energy: -560.591 Base-Backbone interact. energy: 3.797 local terms energy: -584.901564 where: bonds (distance) C4'-P energy: -105.133 bonds (distance) P-C4' energy: -119.402 flat angles C4'-P-C4' energy: -139.036 flat angles P-C4'-P energy: -88.276 tors. eta vs tors. theta energy: -133.055 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -3026.323274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.323274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.459919 (E_RNA) where: Base-Base interactions energy: -2068.947 where: short stacking energy: -890.444 Base-Backbone interact. energy: -0.602 local terms energy: -965.910614 where: bonds (distance) C4'-P energy: -175.200 bonds (distance) P-C4' energy: -178.488 flat angles C4'-P-C4' energy: -205.290 flat angles P-C4'-P energy: -147.581 tors. eta vs tors. theta energy: -259.353 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2898.479660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.118889 (E_RNA) where: Base-Base interactions energy: -1988.093 where: short stacking energy: -889.316 Base-Backbone interact. energy: -2.061 local terms energy: -911.964592 where: bonds (distance) C4'-P energy: -141.800 bonds (distance) P-C4' energy: -152.940 flat angles C4'-P-C4' energy: -197.297 flat angles P-C4'-P energy: -145.081 tors. eta vs tors. theta energy: -274.847 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2766.602558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.602558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.647082 (E_RNA) where: Base-Base interactions energy: -1906.006 where: short stacking energy: -837.080 Base-Backbone interact. energy: -2.326 local terms energy: -860.315216 where: bonds (distance) C4'-P energy: -149.470 bonds (distance) P-C4' energy: -153.935 flat angles C4'-P-C4' energy: -184.543 flat angles P-C4'-P energy: -126.354 tors. eta vs tors. theta energy: -246.012 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2658.466393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.544024 (E_RNA) where: Base-Base interactions energy: -1809.978 where: short stacking energy: -784.167 Base-Backbone interact. energy: -4.605 local terms energy: -845.961363 where: bonds (distance) C4'-P energy: -146.716 bonds (distance) P-C4' energy: -148.007 flat angles C4'-P-C4' energy: -182.170 flat angles P-C4'-P energy: -130.034 tors. eta vs tors. theta energy: -239.035 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2556.643766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.643766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.935187 (E_RNA) where: Base-Base interactions energy: -1780.083 where: short stacking energy: -753.122 Base-Backbone interact. energy: -5.205 local terms energy: -783.646588 where: bonds (distance) C4'-P energy: -134.933 bonds (distance) P-C4' energy: -156.144 flat angles C4'-P-C4' energy: -170.540 flat angles P-C4'-P energy: -100.835 tors. eta vs tors. theta energy: -221.194 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2368.540009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.540009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.091452 (E_RNA) where: Base-Base interactions energy: -1634.207 where: short stacking energy: -654.566 Base-Backbone interact. energy: -4.717 local terms energy: -738.167434 where: bonds (distance) C4'-P energy: -139.575 bonds (distance) P-C4' energy: -150.873 flat angles C4'-P-C4' energy: -166.532 flat angles P-C4'-P energy: -99.761 tors. eta vs tors. theta energy: -181.427 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2311.465750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.465750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.579519 (E_RNA) where: Base-Base interactions energy: -1593.428 where: short stacking energy: -655.209 Base-Backbone interact. energy: -0.695 local terms energy: -719.456969 where: bonds (distance) C4'-P energy: -147.291 bonds (distance) P-C4' energy: -146.388 flat angles C4'-P-C4' energy: -155.688 flat angles P-C4'-P energy: -94.416 tors. eta vs tors. theta energy: -175.673 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2177.311164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.311164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.362664 (E_RNA) where: Base-Base interactions energy: -1521.420 where: short stacking energy: -626.462 Base-Backbone interact. energy: -1.405 local terms energy: -662.537773 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -142.131 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -98.197 tors. eta vs tors. theta energy: -159.475 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2104.422591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.422591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.383737 (E_RNA) where: Base-Base interactions energy: -1481.353 where: short stacking energy: -616.629 Base-Backbone interact. energy: -0.903 local terms energy: -632.127044 where: bonds (distance) C4'-P energy: -119.711 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -136.556 flat angles P-C4'-P energy: -93.536 tors. eta vs tors. theta energy: -156.781 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1934.131090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.131090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.026598 (E_RNA) where: Base-Base interactions energy: -1348.439 where: short stacking energy: -566.686 Base-Backbone interact. energy: 0.576 local terms energy: -606.162729 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -117.762 flat angles C4'-P-C4' energy: -142.772 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -134.344 Dist. restrs. and SS energy: 19.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -3012.981463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.981463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.460944 (E_RNA) where: Base-Base interactions energy: -2084.267 where: short stacking energy: -921.493 Base-Backbone interact. energy: -0.955 local terms energy: -938.238602 where: bonds (distance) C4'-P energy: -171.219 bonds (distance) P-C4' energy: -163.579 flat angles C4'-P-C4' energy: -198.610 flat angles P-C4'-P energy: -135.976 tors. eta vs tors. theta energy: -268.854 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2907.095703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.874109 (E_RNA) where: Base-Base interactions energy: -1983.584 where: short stacking energy: -852.553 Base-Backbone interact. energy: -5.530 local terms energy: -922.759313 where: bonds (distance) C4'-P energy: -157.441 bonds (distance) P-C4' energy: -159.456 flat angles C4'-P-C4' energy: -209.505 flat angles P-C4'-P energy: -130.112 tors. eta vs tors. theta energy: -266.245 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2795.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.190432 (E_RNA) where: Base-Base interactions energy: -1927.762 where: short stacking energy: -828.733 Base-Backbone interact. energy: -3.105 local terms energy: -867.323484 where: bonds (distance) C4'-P energy: -138.503 bonds (distance) P-C4' energy: -155.174 flat angles C4'-P-C4' energy: -178.364 flat angles P-C4'-P energy: -139.453 tors. eta vs tors. theta energy: -255.829 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2671.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.012451 (E_RNA) where: Base-Base interactions energy: -1840.055 where: short stacking energy: -783.008 Base-Backbone interact. energy: 2.313 local terms energy: -842.270366 where: bonds (distance) C4'-P energy: -172.148 bonds (distance) P-C4' energy: -133.888 flat angles C4'-P-C4' energy: -195.522 flat angles P-C4'-P energy: -116.177 tors. eta vs tors. theta energy: -224.536 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2542.534566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.534566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.509281 (E_RNA) where: Base-Base interactions energy: -1759.072 where: short stacking energy: -745.815 Base-Backbone interact. energy: 0.629 local terms energy: -794.066586 where: bonds (distance) C4'-P energy: -123.155 bonds (distance) P-C4' energy: -173.772 flat angles C4'-P-C4' energy: -175.789 flat angles P-C4'-P energy: -97.452 tors. eta vs tors. theta energy: -223.899 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2404.566834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.566834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.844067 (E_RNA) where: Base-Base interactions energy: -1692.353 where: short stacking energy: -691.332 Base-Backbone interact. energy: 5.397 local terms energy: -721.887283 where: bonds (distance) C4'-P energy: -140.971 bonds (distance) P-C4' energy: -146.371 flat angles C4'-P-C4' energy: -149.373 flat angles P-C4'-P energy: -108.592 tors. eta vs tors. theta energy: -176.580 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2234.028262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.028262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.679014 (E_RNA) where: Base-Base interactions energy: -1532.865 where: short stacking energy: -646.202 Base-Backbone interact. energy: 0.672 local terms energy: -705.486006 where: bonds (distance) C4'-P energy: -122.041 bonds (distance) P-C4' energy: -135.278 flat angles C4'-P-C4' energy: -163.699 flat angles P-C4'-P energy: -105.440 tors. eta vs tors. theta energy: -179.028 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2239.092500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.092500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.353216 (E_RNA) where: Base-Base interactions energy: -1527.813 where: short stacking energy: -672.930 Base-Backbone interact. energy: -3.013 local terms energy: -716.527456 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -122.958 flat angles C4'-P-C4' energy: -171.955 flat angles P-C4'-P energy: -106.012 tors. eta vs tors. theta energy: -181.152 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2053.254610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.254610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.118133 (E_RNA) where: Base-Base interactions energy: -1431.397 where: short stacking energy: -572.511 Base-Backbone interact. energy: 1.853 local terms energy: -631.574540 where: bonds (distance) C4'-P energy: -142.083 bonds (distance) P-C4' energy: -118.622 flat angles C4'-P-C4' energy: -146.688 flat angles P-C4'-P energy: -70.362 tors. eta vs tors. theta energy: -153.819 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1927.984511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.984511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.682421 (E_RNA) where: Base-Base interactions energy: -1312.089 where: short stacking energy: -545.498 Base-Backbone interact. energy: 0.957 local terms energy: -626.550373 where: bonds (distance) C4'-P energy: -101.677 bonds (distance) P-C4' energy: -145.872 flat angles C4'-P-C4' energy: -151.593 flat angles P-C4'-P energy: -86.424 tors. eta vs tors. theta energy: -140.985 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2993.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.366914 (E_RNA) where: Base-Base interactions energy: -2070.435 where: short stacking energy: -890.897 Base-Backbone interact. energy: -3.867 local terms energy: -932.064871 where: bonds (distance) C4'-P energy: -165.795 bonds (distance) P-C4' energy: -174.614 flat angles C4'-P-C4' energy: -204.363 flat angles P-C4'-P energy: -125.487 tors. eta vs tors. theta energy: -261.805 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2913.174253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.174253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.720503 (E_RNA) where: Base-Base interactions energy: -2013.084 where: short stacking energy: -895.851 Base-Backbone interact. energy: -2.860 local terms energy: -903.776664 where: bonds (distance) C4'-P energy: -153.433 bonds (distance) P-C4' energy: -175.076 flat angles C4'-P-C4' energy: -192.139 flat angles P-C4'-P energy: -117.723 tors. eta vs tors. theta energy: -265.406 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2768.665656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.436405 (E_RNA) where: Base-Base interactions energy: -1886.572 where: short stacking energy: -830.397 Base-Backbone interact. energy: -1.978 local terms energy: -882.886303 where: bonds (distance) C4'-P energy: -162.623 bonds (distance) P-C4' energy: -156.042 flat angles C4'-P-C4' energy: -199.373 flat angles P-C4'-P energy: -118.796 tors. eta vs tors. theta energy: -246.053 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2644.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.105872 (E_RNA) where: Base-Base interactions energy: -1772.825 where: short stacking energy: -781.655 Base-Backbone interact. energy: -2.519 local terms energy: -873.761956 where: bonds (distance) C4'-P energy: -162.279 bonds (distance) P-C4' energy: -176.064 flat angles C4'-P-C4' energy: -196.425 flat angles P-C4'-P energy: -115.012 tors. eta vs tors. theta energy: -223.982 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2538.595120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.595120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.612576 (E_RNA) where: Base-Base interactions energy: -1720.599 where: short stacking energy: -756.837 Base-Backbone interact. energy: -0.675 local terms energy: -824.338844 where: bonds (distance) C4'-P energy: -150.012 bonds (distance) P-C4' energy: -159.815 flat angles C4'-P-C4' energy: -174.229 flat angles P-C4'-P energy: -122.119 tors. eta vs tors. theta energy: -218.164 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2429.238142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.238142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.457199 (E_RNA) where: Base-Base interactions energy: -1682.742 where: short stacking energy: -701.767 Base-Backbone interact. energy: -1.225 local terms energy: -750.490144 where: bonds (distance) C4'-P energy: -146.981 bonds (distance) P-C4' energy: -147.390 flat angles C4'-P-C4' energy: -160.364 flat angles P-C4'-P energy: -112.083 tors. eta vs tors. theta energy: -183.671 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2295.692478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.692478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.930136 (E_RNA) where: Base-Base interactions energy: -1573.807 where: short stacking energy: -659.372 Base-Backbone interact. energy: -0.936 local terms energy: -725.186822 where: bonds (distance) C4'-P energy: -147.297 bonds (distance) P-C4' energy: -143.087 flat angles C4'-P-C4' energy: -157.860 flat angles P-C4'-P energy: -97.072 tors. eta vs tors. theta energy: -179.871 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2256.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.920534 (E_RNA) where: Base-Base interactions energy: -1560.970 where: short stacking energy: -667.390 Base-Backbone interact. energy: -1.267 local terms energy: -697.683824 where: bonds (distance) C4'-P energy: -127.608 bonds (distance) P-C4' energy: -137.078 flat angles C4'-P-C4' energy: -151.151 flat angles P-C4'-P energy: -96.044 tors. eta vs tors. theta energy: -185.802 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2068.085484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.085484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.949268 (E_RNA) where: Base-Base interactions energy: -1425.961 where: short stacking energy: -568.064 Base-Backbone interact. energy: 1.092 local terms energy: -654.080319 where: bonds (distance) C4'-P energy: -138.568 bonds (distance) P-C4' energy: -147.811 flat angles C4'-P-C4' energy: -147.063 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -137.455 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1939.689931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.689931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.639581 (E_RNA) where: Base-Base interactions energy: -1341.243 where: short stacking energy: -537.885 Base-Backbone interact. energy: -2.202 local terms energy: -606.194315 where: bonds (distance) C4'-P energy: -131.989 bonds (distance) P-C4' energy: -119.580 flat angles C4'-P-C4' energy: -136.041 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -130.488 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2989.385580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.385580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.135907 (E_RNA) where: Base-Base interactions energy: -2041.922 where: short stacking energy: -871.792 Base-Backbone interact. energy: -3.912 local terms energy: -952.301887 where: bonds (distance) C4'-P energy: -167.520 bonds (distance) P-C4' energy: -188.710 flat angles C4'-P-C4' energy: -204.810 flat angles P-C4'-P energy: -139.897 tors. eta vs tors. theta energy: -251.365 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2900.311387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.311387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.079342 (E_RNA) where: Base-Base interactions energy: -1992.074 where: short stacking energy: -867.410 Base-Backbone interact. energy: -3.524 local terms energy: -913.481137 where: bonds (distance) C4'-P energy: -167.832 bonds (distance) P-C4' energy: -169.414 flat angles C4'-P-C4' energy: -189.279 flat angles P-C4'-P energy: -124.418 tors. eta vs tors. theta energy: -262.538 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2718.504901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.504901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.823399 (E_RNA) where: Base-Base interactions energy: -1869.141 where: short stacking energy: -806.196 Base-Backbone interact. energy: -3.492 local terms energy: -847.190777 where: bonds (distance) C4'-P energy: -149.617 bonds (distance) P-C4' energy: -157.860 flat angles C4'-P-C4' energy: -180.940 flat angles P-C4'-P energy: -126.448 tors. eta vs tors. theta energy: -232.326 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2598.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.206306 (E_RNA) where: Base-Base interactions energy: -1782.333 where: short stacking energy: -745.740 Base-Backbone interact. energy: -0.664 local terms energy: -819.209332 where: bonds (distance) C4'-P energy: -151.897 bonds (distance) P-C4' energy: -151.346 flat angles C4'-P-C4' energy: -183.933 flat angles P-C4'-P energy: -117.150 tors. eta vs tors. theta energy: -214.883 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2559.179641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.179641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.806666 (E_RNA) where: Base-Base interactions energy: -1787.553 where: short stacking energy: -734.535 Base-Backbone interact. energy: -0.113 local terms energy: -773.140617 where: bonds (distance) C4'-P energy: -141.976 bonds (distance) P-C4' energy: -147.860 flat angles C4'-P-C4' energy: -180.666 flat angles P-C4'-P energy: -110.726 tors. eta vs tors. theta energy: -191.913 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2411.925910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.925910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.419935 (E_RNA) where: Base-Base interactions energy: -1676.589 where: short stacking energy: -716.025 Base-Backbone interact. energy: -4.984 local terms energy: -734.847258 where: bonds (distance) C4'-P energy: -142.653 bonds (distance) P-C4' energy: -156.844 flat angles C4'-P-C4' energy: -150.172 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -189.518 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2292.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.640588 (E_RNA) where: Base-Base interactions energy: -1580.544 where: short stacking energy: -677.286 Base-Backbone interact. energy: -3.783 local terms energy: -710.313781 where: bonds (distance) C4'-P energy: -127.096 bonds (distance) P-C4' energy: -133.185 flat angles C4'-P-C4' energy: -170.333 flat angles P-C4'-P energy: -100.655 tors. eta vs tors. theta energy: -179.045 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2219.400657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.400657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.696494 (E_RNA) where: Base-Base interactions energy: -1515.020 where: short stacking energy: -623.226 Base-Backbone interact. energy: -2.658 local terms energy: -708.018298 where: bonds (distance) C4'-P energy: -128.312 bonds (distance) P-C4' energy: -140.472 flat angles C4'-P-C4' energy: -149.283 flat angles P-C4'-P energy: -100.473 tors. eta vs tors. theta energy: -189.478 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2082.118641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.118641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.878401 (E_RNA) where: Base-Base interactions energy: -1398.928 where: short stacking energy: -567.081 Base-Backbone interact. energy: -0.066 local terms energy: -690.883976 where: bonds (distance) C4'-P energy: -133.328 bonds (distance) P-C4' energy: -143.930 flat angles C4'-P-C4' energy: -149.726 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -160.556 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1984.755467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.755467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.775020 (E_RNA) where: Base-Base interactions energy: -1385.213 where: short stacking energy: -551.897 Base-Backbone interact. energy: 2.951 local terms energy: -620.513261 where: bonds (distance) C4'-P energy: -135.089 bonds (distance) P-C4' energy: -125.473 flat angles C4'-P-C4' energy: -134.558 flat angles P-C4'-P energy: -95.490 tors. eta vs tors. theta energy: -129.903 Dist. restrs. and SS energy: 18.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2994.761748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.761748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.196149 (E_RNA) where: Base-Base interactions energy: -2076.278 where: short stacking energy: -877.416 Base-Backbone interact. energy: -1.685 local terms energy: -929.233027 where: bonds (distance) C4'-P energy: -158.922 bonds (distance) P-C4' energy: -178.347 flat angles C4'-P-C4' energy: -193.471 flat angles P-C4'-P energy: -136.250 tors. eta vs tors. theta energy: -262.243 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2866.489880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.489880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.947309 (E_RNA) where: Base-Base interactions energy: -1969.656 where: short stacking energy: -856.567 Base-Backbone interact. energy: -4.057 local terms energy: -898.235074 where: bonds (distance) C4'-P energy: -155.873 bonds (distance) P-C4' energy: -171.533 flat angles C4'-P-C4' energy: -187.630 flat angles P-C4'-P energy: -130.735 tors. eta vs tors. theta energy: -252.464 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2773.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.465663 (E_RNA) where: Base-Base interactions energy: -1927.994 where: short stacking energy: -844.940 Base-Backbone interact. energy: -3.474 local terms energy: -844.998387 where: bonds (distance) C4'-P energy: -156.648 bonds (distance) P-C4' energy: -164.318 flat angles C4'-P-C4' energy: -173.074 flat angles P-C4'-P energy: -103.671 tors. eta vs tors. theta energy: -247.287 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2638.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.884975 (E_RNA) where: Base-Base interactions energy: -1830.286 where: short stacking energy: -759.860 Base-Backbone interact. energy: 7.456 local terms energy: -821.054985 where: bonds (distance) C4'-P energy: -155.585 bonds (distance) P-C4' energy: -166.844 flat angles C4'-P-C4' energy: -185.202 flat angles P-C4'-P energy: -100.406 tors. eta vs tors. theta energy: -213.018 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2540.331921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.331921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.417043 (E_RNA) where: Base-Base interactions energy: -1748.388 where: short stacking energy: -757.043 Base-Backbone interact. energy: 2.155 local terms energy: -797.183725 where: bonds (distance) C4'-P energy: -153.711 bonds (distance) P-C4' energy: -143.457 flat angles C4'-P-C4' energy: -172.664 flat angles P-C4'-P energy: -103.156 tors. eta vs tors. theta energy: -224.196 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2476.019901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.019901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.470847 (E_RNA) where: Base-Base interactions energy: -1734.146 where: short stacking energy: -724.706 Base-Backbone interact. energy: -4.782 local terms energy: -740.542628 where: bonds (distance) C4'-P energy: -141.145 bonds (distance) P-C4' energy: -162.944 flat angles C4'-P-C4' energy: -169.427 flat angles P-C4'-P energy: -82.464 tors. eta vs tors. theta energy: -184.563 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2255.011155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.011155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.080333 (E_RNA) where: Base-Base interactions energy: -1528.311 where: short stacking energy: -647.053 Base-Backbone interact. energy: -2.107 local terms energy: -731.662055 where: bonds (distance) C4'-P energy: -139.235 bonds (distance) P-C4' energy: -145.448 flat angles C4'-P-C4' energy: -163.597 flat angles P-C4'-P energy: -116.611 tors. eta vs tors. theta energy: -166.771 Dist. restrs. and SS energy: 7.069 (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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2224.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.242302 (E_RNA) where: Base-Base interactions energy: -1495.561 where: short stacking energy: -618.998 Base-Backbone interact. energy: -3.507 local terms energy: -730.174503 where: bonds (distance) C4'-P energy: -148.950 bonds (distance) P-C4' energy: -149.651 flat angles C4'-P-C4' energy: -154.103 flat angles P-C4'-P energy: -95.842 tors. eta vs tors. theta energy: -181.628 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2011.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.948978 (E_RNA) where: Base-Base interactions energy: -1416.274 where: short stacking energy: -575.141 Base-Backbone interact. energy: 0.120 local terms energy: -599.794887 where: bonds (distance) C4'-P energy: -122.876 bonds (distance) P-C4' energy: -136.243 flat angles C4'-P-C4' energy: -138.901 flat angles P-C4'-P energy: -67.873 tors. eta vs tors. theta energy: -133.903 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1945.026309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.026309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.817113 (E_RNA) where: Base-Base interactions energy: -1334.973 where: short stacking energy: -526.660 Base-Backbone interact. energy: 2.087 local terms energy: -620.931031 where: bonds (distance) C4'-P energy: -108.948 bonds (distance) P-C4' energy: -132.260 flat angles C4'-P-C4' energy: -142.963 flat angles P-C4'-P energy: -101.352 tors. eta vs tors. theta energy: -135.408 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2993.385738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.385738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.568860 (E_RNA) where: Base-Base interactions energy: -2058.578 where: short stacking energy: -882.251 Base-Backbone interact. energy: -5.421 local terms energy: -939.569265 where: bonds (distance) C4'-P energy: -182.429 bonds (distance) P-C4' energy: -168.658 flat angles C4'-P-C4' energy: -201.735 flat angles P-C4'-P energy: -137.742 tors. eta vs tors. theta energy: -249.005 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2872.144522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.144522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.421836 (E_RNA) where: Base-Base interactions energy: -1977.475 where: short stacking energy: -865.196 Base-Backbone interact. energy: -3.560 local terms energy: -896.386827 where: bonds (distance) C4'-P energy: -158.894 bonds (distance) P-C4' energy: -155.401 flat angles C4'-P-C4' energy: -195.827 flat angles P-C4'-P energy: -115.278 tors. eta vs tors. theta energy: -270.987 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2772.460575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.460575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.858395 (E_RNA) where: Base-Base interactions energy: -1864.714 where: short stacking energy: -809.517 Base-Backbone interact. energy: -3.738 local terms energy: -906.406153 where: bonds (distance) C4'-P energy: -167.052 bonds (distance) P-C4' energy: -162.983 flat angles C4'-P-C4' energy: -197.765 flat angles P-C4'-P energy: -128.986 tors. eta vs tors. theta energy: -249.620 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2670.555379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.555379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.131692 (E_RNA) where: Base-Base interactions energy: -1793.796 where: short stacking energy: -794.007 Base-Backbone interact. energy: -2.862 local terms energy: -876.473500 where: bonds (distance) C4'-P energy: -145.891 bonds (distance) P-C4' energy: -173.926 flat angles C4'-P-C4' energy: -190.668 flat angles P-C4'-P energy: -133.020 tors. eta vs tors. theta energy: -232.968 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2504.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.207788 (E_RNA) where: Base-Base interactions energy: -1710.662 where: short stacking energy: -707.763 Base-Backbone interact. energy: -0.959 local terms energy: -796.586474 where: bonds (distance) C4'-P energy: -155.696 bonds (distance) P-C4' energy: -153.089 flat angles C4'-P-C4' energy: -173.270 flat angles P-C4'-P energy: -110.113 tors. eta vs tors. theta energy: -204.419 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: 171 Temperature: 1.150000 Total energy: -2512.315727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.315727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.795774 (E_RNA) where: Base-Base interactions energy: -1759.672 where: short stacking energy: -725.369 Base-Backbone interact. energy: 0.752 local terms energy: -757.875953 where: bonds (distance) C4'-P energy: -134.661 bonds (distance) P-C4' energy: -167.862 flat angles C4'-P-C4' energy: -141.993 flat angles P-C4'-P energy: -107.816 tors. eta vs tors. theta energy: -205.544 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2295.837674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.837674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.998677 (E_RNA) where: Base-Base interactions energy: -1544.551 where: short stacking energy: -636.842 Base-Backbone interact. energy: -2.499 local terms energy: -751.948361 where: bonds (distance) C4'-P energy: -144.656 bonds (distance) P-C4' energy: -150.939 flat angles C4'-P-C4' energy: -175.807 flat angles P-C4'-P energy: -106.861 tors. eta vs tors. theta energy: -173.685 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2230.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.187781 (E_RNA) where: Base-Base interactions energy: -1546.513 where: short stacking energy: -608.340 Base-Backbone interact. energy: -3.164 local terms energy: -684.510131 where: bonds (distance) C4'-P energy: -147.030 bonds (distance) P-C4' energy: -129.126 flat angles C4'-P-C4' energy: -140.713 flat angles P-C4'-P energy: -98.069 tors. eta vs tors. theta energy: -169.572 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1993.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.789075 (E_RNA) where: Base-Base interactions energy: -1355.956 where: short stacking energy: -512.251 Base-Backbone interact. energy: -3.883 local terms energy: -640.949689 where: bonds (distance) C4'-P energy: -132.537 bonds (distance) P-C4' energy: -169.935 flat angles C4'-P-C4' energy: -141.267 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -121.866 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1959.272859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.926834 (E_RNA) where: Base-Base interactions energy: -1355.118 where: short stacking energy: -547.641 Base-Backbone interact. energy: 5.122 local terms energy: -617.930715 where: bonds (distance) C4'-P energy: -106.930 bonds (distance) P-C4' energy: -142.926 flat angles C4'-P-C4' energy: -142.481 flat angles P-C4'-P energy: -84.304 tors. eta vs tors. theta energy: -141.290 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -3001.790887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.790887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.218613 (E_RNA) where: Base-Base interactions energy: -2082.772 where: short stacking energy: -925.929 Base-Backbone interact. energy: -0.152 local terms energy: -929.294345 where: bonds (distance) C4'-P energy: -157.659 bonds (distance) P-C4' energy: -162.270 flat angles C4'-P-C4' energy: -196.174 flat angles P-C4'-P energy: -133.002 tors. eta vs tors. theta energy: -280.188 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2865.039193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.039193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.174073 (E_RNA) where: Base-Base interactions energy: -1961.051 where: short stacking energy: -829.283 Base-Backbone interact. energy: -1.590 local terms energy: -909.533513 where: bonds (distance) C4'-P energy: -163.402 bonds (distance) P-C4' energy: -170.390 flat angles C4'-P-C4' energy: -189.500 flat angles P-C4'-P energy: -129.641 tors. eta vs tors. theta energy: -256.601 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2760.612358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.612358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.782648 (E_RNA) where: Base-Base interactions energy: -1848.897 where: short stacking energy: -824.551 Base-Backbone interact. energy: -4.620 local terms energy: -909.265823 where: bonds (distance) C4'-P energy: -173.819 bonds (distance) P-C4' energy: -181.436 flat angles C4'-P-C4' energy: -186.385 flat angles P-C4'-P energy: -117.940 tors. eta vs tors. theta energy: -249.686 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2649.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.137744 (E_RNA) where: Base-Base interactions energy: -1805.749 where: short stacking energy: -766.233 Base-Backbone interact. energy: -3.479 local terms energy: -851.909468 where: bonds (distance) C4'-P energy: -159.925 bonds (distance) P-C4' energy: -151.238 flat angles C4'-P-C4' energy: -194.428 flat angles P-C4'-P energy: -115.837 tors. eta vs tors. theta energy: -230.482 Dist. restrs. and SS energy: 11.176 (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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2576.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.813275 (E_RNA) where: Base-Base interactions energy: -1804.794 where: short stacking energy: -743.684 Base-Backbone interact. energy: 0.268 local terms energy: -776.288094 where: bonds (distance) C4'-P energy: -149.290 bonds (distance) P-C4' energy: -145.227 flat angles C4'-P-C4' energy: -167.609 flat angles P-C4'-P energy: -114.825 tors. eta vs tors. theta energy: -199.338 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2427.612941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.612941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.420744 (E_RNA) where: Base-Base interactions energy: -1656.108 where: short stacking energy: -697.952 Base-Backbone interact. energy: -0.098 local terms energy: -774.213879 where: bonds (distance) C4'-P energy: -138.841 bonds (distance) P-C4' energy: -150.951 flat angles C4'-P-C4' energy: -181.382 flat angles P-C4'-P energy: -102.280 tors. eta vs tors. theta energy: -200.760 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2308.645798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.645798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.617108 (E_RNA) where: Base-Base interactions energy: -1545.634 where: short stacking energy: -630.971 Base-Backbone interact. energy: -2.962 local terms energy: -763.020892 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -151.468 flat angles C4'-P-C4' energy: -169.608 flat angles P-C4'-P energy: -108.286 tors. eta vs tors. theta energy: -194.941 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2235.883212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.883212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.009822 (E_RNA) where: Base-Base interactions energy: -1512.953 where: short stacking energy: -624.375 Base-Backbone interact. energy: -1.779 local terms energy: -725.277255 where: bonds (distance) C4'-P energy: -137.991 bonds (distance) P-C4' energy: -143.829 flat angles C4'-P-C4' energy: -168.853 flat angles P-C4'-P energy: -108.918 tors. eta vs tors. theta energy: -165.685 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2036.080375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.080375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.925581 (E_RNA) where: Base-Base interactions energy: -1382.591 where: short stacking energy: -548.404 Base-Backbone interact. energy: -3.018 local terms energy: -658.316285 where: bonds (distance) C4'-P energy: -146.875 bonds (distance) P-C4' energy: -146.445 flat angles C4'-P-C4' energy: -150.771 flat angles P-C4'-P energy: -84.540 tors. eta vs tors. theta energy: -129.685 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1954.129003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.129003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.472075 (E_RNA) where: Base-Base interactions energy: -1335.847 where: short stacking energy: -554.943 Base-Backbone interact. energy: -2.038 local terms energy: -623.587518 where: bonds (distance) C4'-P energy: -131.372 bonds (distance) P-C4' energy: -117.618 flat angles C4'-P-C4' energy: -151.163 flat angles P-C4'-P energy: -81.472 tors. eta vs tors. theta energy: -141.963 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -3023.264924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.264924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.996151 (E_RNA) where: Base-Base interactions energy: -2066.805 where: short stacking energy: -909.571 Base-Backbone interact. energy: -3.319 local terms energy: -963.872902 where: bonds (distance) C4'-P energy: -164.698 bonds (distance) P-C4' energy: -177.002 flat angles C4'-P-C4' energy: -202.168 flat angles P-C4'-P energy: -145.053 tors. eta vs tors. theta energy: -274.952 Dist. restrs. and SS energy: 10.731 (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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2856.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.510221 (E_RNA) where: Base-Base interactions energy: -1954.496 where: short stacking energy: -860.589 Base-Backbone interact. energy: -4.327 local terms energy: -905.686557 where: bonds (distance) C4'-P energy: -160.012 bonds (distance) P-C4' energy: -162.536 flat angles C4'-P-C4' energy: -190.255 flat angles P-C4'-P energy: -139.640 tors. eta vs tors. theta energy: -253.244 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2799.194484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.194484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.683737 (E_RNA) where: Base-Base interactions energy: -1890.944 where: short stacking energy: -840.846 Base-Backbone interact. energy: -5.967 local terms energy: -905.772434 where: bonds (distance) C4'-P energy: -170.623 bonds (distance) P-C4' energy: -168.900 flat angles C4'-P-C4' energy: -179.823 flat angles P-C4'-P energy: -132.947 tors. eta vs tors. theta energy: -253.481 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2657.338870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.291365 (E_RNA) where: Base-Base interactions energy: -1801.179 where: short stacking energy: -761.873 Base-Backbone interact. energy: -2.657 local terms energy: -856.455355 where: bonds (distance) C4'-P energy: -161.995 bonds (distance) P-C4' energy: -160.273 flat angles C4'-P-C4' energy: -188.641 flat angles P-C4'-P energy: -118.295 tors. eta vs tors. theta energy: -227.250 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2584.989352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.989352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.868421 (E_RNA) where: Base-Base interactions energy: -1767.283 where: short stacking energy: -761.282 Base-Backbone interact. energy: -0.617 local terms energy: -821.967744 where: bonds (distance) C4'-P energy: -161.158 bonds (distance) P-C4' energy: -142.001 flat angles C4'-P-C4' energy: -192.451 flat angles P-C4'-P energy: -112.657 tors. eta vs tors. theta energy: -213.701 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2387.991717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.991717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.482823 (E_RNA) where: Base-Base interactions energy: -1653.219 where: short stacking energy: -690.969 Base-Backbone interact. energy: -0.756 local terms energy: -736.506990 where: bonds (distance) C4'-P energy: -121.533 bonds (distance) P-C4' energy: -157.968 flat angles C4'-P-C4' energy: -175.075 flat angles P-C4'-P energy: -91.373 tors. eta vs tors. theta energy: -190.558 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2315.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.265408 (E_RNA) where: Base-Base interactions energy: -1616.111 where: short stacking energy: -681.722 Base-Backbone interact. energy: -2.147 local terms energy: -700.008210 where: bonds (distance) C4'-P energy: -134.794 bonds (distance) P-C4' energy: -121.001 flat angles C4'-P-C4' energy: -160.920 flat angles P-C4'-P energy: -96.603 tors. eta vs tors. theta energy: -186.689 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2219.810816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.810816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.813230 (E_RNA) where: Base-Base interactions energy: -1499.581 where: short stacking energy: -597.013 Base-Backbone interact. energy: 0.015 local terms energy: -723.247126 where: bonds (distance) C4'-P energy: -145.561 bonds (distance) P-C4' energy: -146.882 flat angles C4'-P-C4' energy: -148.305 flat angles P-C4'-P energy: -113.068 tors. eta vs tors. theta energy: -169.431 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2058.049323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.049323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.001333 (E_RNA) where: Base-Base interactions energy: -1423.462 where: short stacking energy: -572.707 Base-Backbone interact. energy: 0.618 local terms energy: -646.157302 where: bonds (distance) C4'-P energy: -108.921 bonds (distance) P-C4' energy: -149.036 flat angles C4'-P-C4' energy: -160.683 flat angles P-C4'-P energy: -94.067 tors. eta vs tors. theta energy: -133.451 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1931.199640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.199640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.572078 (E_RNA) where: Base-Base interactions energy: -1346.684 where: short stacking energy: -521.280 Base-Backbone interact. energy: -3.704 local terms energy: -596.183871 where: bonds (distance) C4'-P energy: -116.715 bonds (distance) P-C4' energy: -139.754 flat angles C4'-P-C4' energy: -142.159 flat angles P-C4'-P energy: -79.823 tors. eta vs tors. theta energy: -117.733 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -3004.815591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.815591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.613149 (E_RNA) where: Base-Base interactions energy: -2057.438 where: short stacking energy: -903.544 Base-Backbone interact. energy: 3.724 local terms energy: -962.898443 where: bonds (distance) C4'-P energy: -179.744 bonds (distance) P-C4' energy: -174.651 flat angles C4'-P-C4' energy: -189.761 flat angles P-C4'-P energy: -142.538 tors. eta vs tors. theta energy: -276.205 Dist. restrs. and SS energy: 11.798 (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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2858.028237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.028237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.427337 (E_RNA) where: Base-Base interactions energy: -1936.281 where: short stacking energy: -839.915 Base-Backbone interact. energy: 0.419 local terms energy: -927.565408 where: bonds (distance) C4'-P energy: -173.132 bonds (distance) P-C4' energy: -165.870 flat angles C4'-P-C4' energy: -200.942 flat angles P-C4'-P energy: -126.792 tors. eta vs tors. theta energy: -260.829 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2794.224122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.224122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.559150 (E_RNA) where: Base-Base interactions energy: -1905.724 where: short stacking energy: -860.652 Base-Backbone interact. energy: -5.673 local terms energy: -886.161902 where: bonds (distance) C4'-P energy: -141.717 bonds (distance) P-C4' energy: -162.811 flat angles C4'-P-C4' energy: -203.761 flat angles P-C4'-P energy: -110.639 tors. eta vs tors. theta energy: -267.234 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2668.490502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.490502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.916479 (E_RNA) where: Base-Base interactions energy: -1808.827 where: short stacking energy: -807.159 Base-Backbone interact. energy: -2.733 local terms energy: -859.356603 where: bonds (distance) C4'-P energy: -152.095 bonds (distance) P-C4' energy: -160.158 flat angles C4'-P-C4' energy: -193.971 flat angles P-C4'-P energy: -121.586 tors. eta vs tors. theta energy: -231.547 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2587.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.358912 (E_RNA) where: Base-Base interactions energy: -1779.697 where: short stacking energy: -770.577 Base-Backbone interact. energy: 4.170 local terms energy: -819.831081 where: bonds (distance) C4'-P energy: -155.734 bonds (distance) P-C4' energy: -163.468 flat angles C4'-P-C4' energy: -178.585 flat angles P-C4'-P energy: -119.040 tors. eta vs tors. theta energy: -203.004 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2445.436790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.436790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.188776 (E_RNA) where: Base-Base interactions energy: -1680.101 where: short stacking energy: -687.182 Base-Backbone interact. energy: 0.237 local terms energy: -769.325371 where: bonds (distance) C4'-P energy: -147.162 bonds (distance) P-C4' energy: -159.689 flat angles C4'-P-C4' energy: -162.764 flat angles P-C4'-P energy: -102.427 tors. eta vs tors. theta energy: -197.284 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2315.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.847617 (E_RNA) where: Base-Base interactions energy: -1614.198 where: short stacking energy: -679.788 Base-Backbone interact. energy: -1.645 local terms energy: -702.004687 where: bonds (distance) C4'-P energy: -141.822 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -164.505 flat angles P-C4'-P energy: -102.358 tors. eta vs tors. theta energy: -169.544 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2230.458010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.458010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.673556 (E_RNA) where: Base-Base interactions energy: -1536.452 where: short stacking energy: -619.912 Base-Backbone interact. energy: -3.068 local terms energy: -695.152869 where: bonds (distance) C4'-P energy: -104.299 bonds (distance) P-C4' energy: -144.410 flat angles C4'-P-C4' energy: -164.354 flat angles P-C4'-P energy: -102.381 tors. eta vs tors. theta energy: -179.710 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2040.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.869538 (E_RNA) where: Base-Base interactions energy: -1384.435 where: short stacking energy: -566.060 Base-Backbone interact. energy: -1.854 local terms energy: -658.580307 where: bonds (distance) C4'-P energy: -143.168 bonds (distance) P-C4' energy: -147.351 flat angles C4'-P-C4' energy: -136.368 flat angles P-C4'-P energy: -88.107 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1895.773640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.773640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.023883 (E_RNA) where: Base-Base interactions energy: -1299.032 where: short stacking energy: -510.625 Base-Backbone interact. energy: -0.486 local terms energy: -619.505761 where: bonds (distance) C4'-P energy: -126.942 bonds (distance) P-C4' energy: -137.995 flat angles C4'-P-C4' energy: -139.848 flat angles P-C4'-P energy: -100.276 tors. eta vs tors. theta energy: -114.444 Dist. restrs. and SS energy: 23.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -3018.014519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.014519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.739248 (E_RNA) where: Base-Base interactions energy: -2079.486 where: short stacking energy: -901.834 Base-Backbone interact. energy: -4.117 local terms energy: -947.136934 where: bonds (distance) C4'-P energy: -179.015 bonds (distance) P-C4' energy: -163.999 flat angles C4'-P-C4' energy: -199.143 flat angles P-C4'-P energy: -124.685 tors. eta vs tors. theta energy: -280.294 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2866.293813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.293813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.303253 (E_RNA) where: Base-Base interactions energy: -1950.221 where: short stacking energy: -833.947 Base-Backbone interact. energy: -3.063 local terms energy: -917.019428 where: bonds (distance) C4'-P energy: -173.401 bonds (distance) P-C4' energy: -166.446 flat angles C4'-P-C4' energy: -188.716 flat angles P-C4'-P energy: -125.839 tors. eta vs tors. theta energy: -262.617 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2780.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.841695 (E_RNA) where: Base-Base interactions energy: -1885.350 where: short stacking energy: -816.521 Base-Backbone interact. energy: 2.849 local terms energy: -901.341149 where: bonds (distance) C4'-P energy: -169.361 bonds (distance) P-C4' energy: -172.913 flat angles C4'-P-C4' energy: -186.794 flat angles P-C4'-P energy: -131.570 tors. eta vs tors. theta energy: -240.703 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2703.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.343078 (E_RNA) where: Base-Base interactions energy: -1880.796 where: short stacking energy: -819.349 Base-Backbone interact. energy: -1.266 local terms energy: -827.280955 where: bonds (distance) C4'-P energy: -139.604 bonds (distance) P-C4' energy: -147.297 flat angles C4'-P-C4' energy: -174.403 flat angles P-C4'-P energy: -124.062 tors. eta vs tors. theta energy: -241.915 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2568.382266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.382266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.337613 (E_RNA) where: Base-Base interactions energy: -1746.464 where: short stacking energy: -700.335 Base-Backbone interact. energy: -3.066 local terms energy: -822.807818 where: bonds (distance) C4'-P energy: -145.590 bonds (distance) P-C4' energy: -153.417 flat angles C4'-P-C4' energy: -192.524 flat angles P-C4'-P energy: -121.429 tors. eta vs tors. theta energy: -209.848 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2470.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.869663 (E_RNA) where: Base-Base interactions energy: -1669.985 where: short stacking energy: -725.183 Base-Backbone interact. energy: 1.278 local terms energy: -805.162493 where: bonds (distance) C4'-P energy: -160.801 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -168.206 flat angles P-C4'-P energy: -119.686 tors. eta vs tors. theta energy: -219.815 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2258.696122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.149752 (E_RNA) where: Base-Base interactions energy: -1560.116 where: short stacking energy: -638.527 Base-Backbone interact. energy: -1.463 local terms energy: -708.570605 where: bonds (distance) C4'-P energy: -133.010 bonds (distance) P-C4' energy: -140.503 flat angles C4'-P-C4' energy: -166.624 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -177.308 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2101.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.846570 (E_RNA) where: Base-Base interactions energy: -1439.429 where: short stacking energy: -602.420 Base-Backbone interact. energy: -0.464 local terms energy: -670.953740 where: bonds (distance) C4'-P energy: -137.389 bonds (distance) P-C4' energy: -135.993 flat angles C4'-P-C4' energy: -140.270 flat angles P-C4'-P energy: -97.727 tors. eta vs tors. theta energy: -159.575 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2114.231578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.231578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.577434 (E_RNA) where: Base-Base interactions energy: -1457.457 where: short stacking energy: -600.256 Base-Backbone interact. energy: -0.635 local terms energy: -660.485716 where: bonds (distance) C4'-P energy: -124.587 bonds (distance) P-C4' energy: -124.506 flat angles C4'-P-C4' energy: -156.562 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -163.744 Dist. restrs. and SS energy: 4.346 (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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1978.491214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.491214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.193732 (E_RNA) where: Base-Base interactions energy: -1377.938 where: short stacking energy: -537.802 Base-Backbone interact. energy: -7.399 local terms energy: -599.855977 where: bonds (distance) C4'-P energy: -111.862 bonds (distance) P-C4' energy: -112.799 flat angles C4'-P-C4' energy: -136.327 flat angles P-C4'-P energy: -92.890 tors. eta vs tors. theta energy: -145.979 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -3011.145575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.145575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.359664 (E_RNA) where: Base-Base interactions energy: -2064.151 where: short stacking energy: -918.084 Base-Backbone interact. energy: -1.592 local terms energy: -956.616932 where: bonds (distance) C4'-P energy: -182.349 bonds (distance) P-C4' energy: -167.949 flat angles C4'-P-C4' energy: -191.633 flat angles P-C4'-P energy: -138.815 tors. eta vs tors. theta energy: -275.871 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2818.091368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.091368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.258634 (E_RNA) where: Base-Base interactions energy: -1903.251 where: short stacking energy: -818.697 Base-Backbone interact. energy: -3.368 local terms energy: -920.639427 where: bonds (distance) C4'-P energy: -159.297 bonds (distance) P-C4' energy: -177.437 flat angles C4'-P-C4' energy: -197.938 flat angles P-C4'-P energy: -135.764 tors. eta vs tors. theta energy: -250.203 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2810.167788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.167788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.545420 (E_RNA) where: Base-Base interactions energy: -1899.525 where: short stacking energy: -836.878 Base-Backbone interact. energy: -1.994 local terms energy: -911.026704 where: bonds (distance) C4'-P energy: -167.274 bonds (distance) P-C4' energy: -159.698 flat angles C4'-P-C4' energy: -187.947 flat angles P-C4'-P energy: -137.427 tors. eta vs tors. theta energy: -258.681 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: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2667.216163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.216163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.975029 (E_RNA) where: Base-Base interactions energy: -1851.518 where: short stacking energy: -765.609 Base-Backbone interact. energy: -1.810 local terms energy: -817.647714 where: bonds (distance) C4'-P energy: -156.870 bonds (distance) P-C4' energy: -153.819 flat angles C4'-P-C4' energy: -177.202 flat angles P-C4'-P energy: -107.345 tors. eta vs tors. theta energy: -222.411 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2550.071771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.071771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.785821 (E_RNA) where: Base-Base interactions energy: -1788.312 where: short stacking energy: -776.035 Base-Backbone interact. energy: -2.411 local terms energy: -764.063373 where: bonds (distance) C4'-P energy: -141.194 bonds (distance) P-C4' energy: -152.794 flat angles C4'-P-C4' energy: -166.546 flat angles P-C4'-P energy: -94.787 tors. eta vs tors. theta energy: -208.742 Dist. restrs. and SS energy: 4.714 (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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2429.234161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.234161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.861241 (E_RNA) where: Base-Base interactions energy: -1644.226 where: short stacking energy: -718.588 Base-Backbone interact. energy: -3.390 local terms energy: -785.244910 where: bonds (distance) C4'-P energy: -152.809 bonds (distance) P-C4' energy: -146.794 flat angles C4'-P-C4' energy: -179.406 flat angles P-C4'-P energy: -94.224 tors. eta vs tors. theta energy: -212.011 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2249.330600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.330600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.485874 (E_RNA) where: Base-Base interactions energy: -1571.280 where: short stacking energy: -664.730 Base-Backbone interact. energy: 1.492 local terms energy: -690.698478 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -140.728 flat angles C4'-P-C4' energy: -165.966 flat angles P-C4'-P energy: -90.215 tors. eta vs tors. theta energy: -170.699 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2117.206063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.206063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.360381 (E_RNA) where: Base-Base interactions energy: -1442.988 where: short stacking energy: -595.354 Base-Backbone interact. energy: 3.416 local terms energy: -685.788847 where: bonds (distance) C4'-P energy: -148.913 bonds (distance) P-C4' energy: -123.737 flat angles C4'-P-C4' energy: -140.518 flat angles P-C4'-P energy: -116.264 tors. eta vs tors. theta energy: -156.358 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2125.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.236891 (E_RNA) where: Base-Base interactions energy: -1459.558 where: short stacking energy: -607.370 Base-Backbone interact. energy: -0.551 local terms energy: -669.128344 where: bonds (distance) C4'-P energy: -112.239 bonds (distance) P-C4' energy: -159.864 flat angles C4'-P-C4' energy: -143.364 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -160.082 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -2013.815298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.815298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.652413 (E_RNA) where: Base-Base interactions energy: -1407.085 where: short stacking energy: -583.871 Base-Backbone interact. energy: 0.392 local terms energy: -610.959946 where: bonds (distance) C4'-P energy: -123.434 bonds (distance) P-C4' energy: -115.221 flat angles C4'-P-C4' energy: -132.300 flat angles P-C4'-P energy: -90.288 tors. eta vs tors. theta energy: -149.716 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -3024.913157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.913157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.491794 (E_RNA) where: Base-Base interactions energy: -2080.058 where: short stacking energy: -907.370 Base-Backbone interact. energy: -1.275 local terms energy: -953.159238 where: bonds (distance) C4'-P energy: -173.596 bonds (distance) P-C4' energy: -162.227 flat angles C4'-P-C4' energy: -207.510 flat angles P-C4'-P energy: -125.774 tors. eta vs tors. theta energy: -284.053 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2830.916526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.916526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.656655 (E_RNA) where: Base-Base interactions energy: -1942.691 where: short stacking energy: -828.902 Base-Backbone interact. energy: -0.441 local terms energy: -893.525260 where: bonds (distance) C4'-P energy: -162.236 bonds (distance) P-C4' energy: -173.912 flat angles C4'-P-C4' energy: -189.242 flat angles P-C4'-P energy: -121.619 tors. eta vs tors. theta energy: -246.517 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2734.125213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.855968 (E_RNA) where: Base-Base interactions energy: -1856.448 where: short stacking energy: -829.800 Base-Backbone interact. energy: 0.620 local terms energy: -880.028291 where: bonds (distance) C4'-P energy: -157.534 bonds (distance) P-C4' energy: -170.983 flat angles C4'-P-C4' energy: -182.700 flat angles P-C4'-P energy: -118.154 tors. eta vs tors. theta energy: -250.657 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2716.524199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.524199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.819369 (E_RNA) where: Base-Base interactions energy: -1880.147 where: short stacking energy: -805.564 Base-Backbone interact. energy: 0.160 local terms energy: -842.832290 where: bonds (distance) C4'-P energy: -147.525 bonds (distance) P-C4' energy: -152.847 flat angles C4'-P-C4' energy: -173.075 flat angles P-C4'-P energy: -120.935 tors. eta vs tors. theta energy: -248.451 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2529.230864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.230864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.632728 (E_RNA) where: Base-Base interactions energy: -1729.837 where: short stacking energy: -729.017 Base-Backbone interact. energy: -2.646 local terms energy: -800.150061 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -159.433 flat angles C4'-P-C4' energy: -176.980 flat angles P-C4'-P energy: -113.714 tors. eta vs tors. theta energy: -204.291 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2415.146830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.146830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.014414 (E_RNA) where: Base-Base interactions energy: -1644.541 where: short stacking energy: -715.596 Base-Backbone interact. energy: 3.628 local terms energy: -777.101039 where: bonds (distance) C4'-P energy: -145.066 bonds (distance) P-C4' energy: -157.605 flat angles C4'-P-C4' energy: -157.193 flat angles P-C4'-P energy: -109.673 tors. eta vs tors. theta energy: -207.564 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2252.693197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.693197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.607504 (E_RNA) where: Base-Base interactions energy: -1536.197 where: short stacking energy: -620.498 Base-Backbone interact. energy: -1.961 local terms energy: -722.448853 where: bonds (distance) C4'-P energy: -147.546 bonds (distance) P-C4' energy: -150.570 flat angles C4'-P-C4' energy: -151.048 flat angles P-C4'-P energy: -106.697 tors. eta vs tors. theta energy: -166.587 Dist. restrs. and SS energy: 7.914 (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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2199.601609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.601609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.001819 (E_RNA) where: Base-Base interactions energy: -1498.447 where: short stacking energy: -619.229 Base-Backbone interact. energy: -1.080 local terms energy: -704.474628 where: bonds (distance) C4'-P energy: -133.264 bonds (distance) P-C4' energy: -137.915 flat angles C4'-P-C4' energy: -168.724 flat angles P-C4'-P energy: -87.143 tors. eta vs tors. theta energy: -177.428 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2061.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.186109 (E_RNA) where: Base-Base interactions energy: -1407.749 where: short stacking energy: -605.398 Base-Backbone interact. energy: -1.992 local terms energy: -662.445042 where: bonds (distance) C4'-P energy: -124.628 bonds (distance) P-C4' energy: -139.939 flat angles C4'-P-C4' energy: -151.258 flat angles P-C4'-P energy: -89.085 tors. eta vs tors. theta energy: -157.534 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1968.027867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.027867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.385384 (E_RNA) where: Base-Base interactions energy: -1383.113 where: short stacking energy: -552.821 Base-Backbone interact. energy: 0.562 local terms energy: -591.834053 where: bonds (distance) C4'-P energy: -131.118 bonds (distance) P-C4' energy: -112.254 flat angles C4'-P-C4' energy: -128.392 flat angles P-C4'-P energy: -94.017 tors. eta vs tors. theta energy: -126.053 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -3000.267417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.857881 (E_RNA) where: Base-Base interactions energy: -2094.609 where: short stacking energy: -902.808 Base-Backbone interact. energy: -3.379 local terms energy: -913.869827 where: bonds (distance) C4'-P energy: -151.909 bonds (distance) P-C4' energy: -159.336 flat angles C4'-P-C4' energy: -197.567 flat angles P-C4'-P energy: -132.878 tors. eta vs tors. theta energy: -272.181 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2846.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.336260 (E_RNA) where: Base-Base interactions energy: -1934.605 where: short stacking energy: -852.923 Base-Backbone interact. energy: -1.674 local terms energy: -916.056430 where: bonds (distance) C4'-P energy: -163.035 bonds (distance) P-C4' energy: -180.309 flat angles C4'-P-C4' energy: -195.994 flat angles P-C4'-P energy: -119.957 tors. eta vs tors. theta energy: -256.762 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2751.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.410008 (E_RNA) where: Base-Base interactions energy: -1894.297 where: short stacking energy: -822.834 Base-Backbone interact. energy: -3.501 local terms energy: -857.611891 where: bonds (distance) C4'-P energy: -149.601 bonds (distance) P-C4' energy: -163.114 flat angles C4'-P-C4' energy: -179.847 flat angles P-C4'-P energy: -121.792 tors. eta vs tors. theta energy: -243.257 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2686.656273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.656273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.756481 (E_RNA) where: Base-Base interactions energy: -1839.873 where: short stacking energy: -800.263 Base-Backbone interact. energy: -0.913 local terms energy: -847.971054 where: bonds (distance) C4'-P energy: -145.441 bonds (distance) P-C4' energy: -151.150 flat angles C4'-P-C4' energy: -181.633 flat angles P-C4'-P energy: -132.528 tors. eta vs tors. theta energy: -237.219 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2554.338003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.338003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.115040 (E_RNA) where: Base-Base interactions energy: -1757.439 where: short stacking energy: -744.893 Base-Backbone interact. energy: -2.526 local terms energy: -796.150806 where: bonds (distance) C4'-P energy: -151.774 bonds (distance) P-C4' energy: -170.544 flat angles C4'-P-C4' energy: -150.030 flat angles P-C4'-P energy: -112.571 tors. eta vs tors. theta energy: -211.231 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2393.801675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.801675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.426292 (E_RNA) where: Base-Base interactions energy: -1617.575 where: short stacking energy: -676.993 Base-Backbone interact. energy: 0.691 local terms energy: -779.542233 where: bonds (distance) C4'-P energy: -146.253 bonds (distance) P-C4' energy: -154.536 flat angles C4'-P-C4' energy: -179.636 flat angles P-C4'-P energy: -101.981 tors. eta vs tors. theta energy: -197.136 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2305.390698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.390698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.997301 (E_RNA) where: Base-Base interactions energy: -1610.658 where: short stacking energy: -648.450 Base-Backbone interact. energy: -0.960 local terms energy: -700.379228 where: bonds (distance) C4'-P energy: -137.870 bonds (distance) P-C4' energy: -141.579 flat angles C4'-P-C4' energy: -149.971 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -172.454 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2151.871011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.871011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.956017 (E_RNA) where: Base-Base interactions energy: -1464.967 where: short stacking energy: -602.075 Base-Backbone interact. energy: -1.021 local terms energy: -692.967240 where: bonds (distance) C4'-P energy: -119.940 bonds (distance) P-C4' energy: -144.465 flat angles C4'-P-C4' energy: -155.569 flat angles P-C4'-P energy: -102.375 tors. eta vs tors. theta energy: -170.619 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2112.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.442087 (E_RNA) where: Base-Base interactions energy: -1474.684 where: short stacking energy: -608.361 Base-Backbone interact. energy: 3.349 local terms energy: -651.107411 where: bonds (distance) C4'-P energy: -136.964 bonds (distance) P-C4' energy: -121.858 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -159.768 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1940.696300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.696300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.086570 (E_RNA) where: Base-Base interactions energy: -1364.957 where: short stacking energy: -548.968 Base-Backbone interact. energy: 8.557 local terms energy: -590.686323 where: bonds (distance) C4'-P energy: -109.026 bonds (distance) P-C4' energy: -146.418 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -116.988 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -3011.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.990228 (E_RNA) where: Base-Base interactions energy: -2059.331 where: short stacking energy: -896.955 Base-Backbone interact. energy: -5.377 local terms energy: -960.282039 where: bonds (distance) C4'-P energy: -177.576 bonds (distance) P-C4' energy: -175.097 flat angles C4'-P-C4' energy: -214.598 flat angles P-C4'-P energy: -135.373 tors. eta vs tors. theta energy: -257.639 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2862.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.585342 (E_RNA) where: Base-Base interactions energy: -1969.917 where: short stacking energy: -857.816 Base-Backbone interact. energy: -1.341 local terms energy: -900.327156 where: bonds (distance) C4'-P energy: -179.099 bonds (distance) P-C4' energy: -148.560 flat angles C4'-P-C4' energy: -188.611 flat angles P-C4'-P energy: -126.519 tors. eta vs tors. theta energy: -257.537 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2702.832589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.832589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.622800 (E_RNA) where: Base-Base interactions energy: -1846.334 where: short stacking energy: -778.499 Base-Backbone interact. energy: -2.705 local terms energy: -856.583670 where: bonds (distance) C4'-P energy: -143.344 bonds (distance) P-C4' energy: -166.898 flat angles C4'-P-C4' energy: -177.674 flat angles P-C4'-P energy: -125.920 tors. eta vs tors. theta energy: -242.747 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2656.817186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.817186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.662343 (E_RNA) where: Base-Base interactions energy: -1831.843 where: short stacking energy: -804.085 Base-Backbone interact. energy: -2.831 local terms energy: -823.987715 where: bonds (distance) C4'-P energy: -140.201 bonds (distance) P-C4' energy: -164.289 flat angles C4'-P-C4' energy: -171.750 flat angles P-C4'-P energy: -114.937 tors. eta vs tors. theta energy: -232.810 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2559.028916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.028916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.454684 (E_RNA) where: Base-Base interactions energy: -1788.629 where: short stacking energy: -732.292 Base-Backbone interact. energy: 0.122 local terms energy: -773.948291 where: bonds (distance) C4'-P energy: -140.553 bonds (distance) P-C4' energy: -140.908 flat angles C4'-P-C4' energy: -163.244 flat angles P-C4'-P energy: -102.170 tors. eta vs tors. theta energy: -227.073 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2444.786723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.495639 (E_RNA) where: Base-Base interactions energy: -1655.307 where: short stacking energy: -705.460 Base-Backbone interact. energy: -1.074 local terms energy: -793.114570 where: bonds (distance) C4'-P energy: -136.857 bonds (distance) P-C4' energy: -147.263 flat angles C4'-P-C4' energy: -175.087 flat angles P-C4'-P energy: -117.192 tors. eta vs tors. theta energy: -216.716 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2316.596151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.596151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.243559 (E_RNA) where: Base-Base interactions energy: -1610.990 where: short stacking energy: -680.779 Base-Backbone interact. energy: -2.461 local terms energy: -707.792493 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -131.415 flat angles C4'-P-C4' energy: -167.229 flat angles P-C4'-P energy: -99.679 tors. eta vs tors. theta energy: -188.503 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2139.738058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.738058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.268287 (E_RNA) where: Base-Base interactions energy: -1462.065 where: short stacking energy: -585.124 Base-Backbone interact. energy: 5.727 local terms energy: -691.930832 where: bonds (distance) C4'-P energy: -143.394 bonds (distance) P-C4' energy: -132.535 flat angles C4'-P-C4' energy: -165.313 flat angles P-C4'-P energy: -97.924 tors. eta vs tors. theta energy: -152.765 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2070.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.278955 (E_RNA) where: Base-Base interactions energy: -1431.078 where: short stacking energy: -566.153 Base-Backbone interact. energy: 6.269 local terms energy: -655.470011 where: bonds (distance) C4'-P energy: -128.871 bonds (distance) P-C4' energy: -142.121 flat angles C4'-P-C4' energy: -144.668 flat angles P-C4'-P energy: -94.148 tors. eta vs tors. theta energy: -145.662 Dist. restrs. and SS energy: 9.623 (S_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: -1920.859381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.859381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.010619 (E_RNA) where: Base-Base interactions energy: -1318.325 where: short stacking energy: -504.722 Base-Backbone interact. energy: -3.492 local terms energy: -609.193987 where: bonds (distance) C4'-P energy: -107.032 bonds (distance) P-C4' energy: -144.814 flat angles C4'-P-C4' energy: -150.407 flat angles P-C4'-P energy: -82.982 tors. eta vs tors. theta energy: -123.959 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2998.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.562251 (E_RNA) where: Base-Base interactions energy: -2062.132 where: short stacking energy: -891.167 Base-Backbone interact. energy: -2.692 local terms energy: -942.738121 where: bonds (distance) C4'-P energy: -177.156 bonds (distance) P-C4' energy: -156.254 flat angles C4'-P-C4' energy: -200.342 flat angles P-C4'-P energy: -146.046 tors. eta vs tors. theta energy: -262.940 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2814.945683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.945683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.346514 (E_RNA) where: Base-Base interactions energy: -1946.878 where: short stacking energy: -839.376 Base-Backbone interact. energy: -2.601 local terms energy: -873.867660 where: bonds (distance) C4'-P energy: -167.592 bonds (distance) P-C4' energy: -148.844 flat angles C4'-P-C4' energy: -176.687 flat angles P-C4'-P energy: -126.062 tors. eta vs tors. theta energy: -254.682 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2735.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.876736 (E_RNA) where: Base-Base interactions energy: -1908.896 where: short stacking energy: -826.057 Base-Backbone interact. energy: -3.418 local terms energy: -826.562843 where: bonds (distance) C4'-P energy: -142.969 bonds (distance) P-C4' energy: -151.530 flat angles C4'-P-C4' energy: -180.579 flat angles P-C4'-P energy: -101.366 tors. eta vs tors. theta energy: -250.120 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2635.745181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.745181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.432509 (E_RNA) where: Base-Base interactions energy: -1794.496 where: short stacking energy: -778.254 Base-Backbone interact. energy: 1.103 local terms energy: -845.039032 where: bonds (distance) C4'-P energy: -158.377 bonds (distance) P-C4' energy: -150.057 flat angles C4'-P-C4' energy: -182.918 flat angles P-C4'-P energy: -129.144 tors. eta vs tors. theta energy: -224.544 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2611.796504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.796504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.793484 (E_RNA) where: Base-Base interactions energy: -1827.444 where: short stacking energy: -770.419 Base-Backbone interact. energy: -1.785 local terms energy: -784.565106 where: bonds (distance) C4'-P energy: -146.042 bonds (distance) P-C4' energy: -158.891 flat angles C4'-P-C4' energy: -161.001 flat angles P-C4'-P energy: -105.771 tors. eta vs tors. theta energy: -212.860 Dist. restrs. and SS energy: 1.997 (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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2434.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.597043 (E_RNA) where: Base-Base interactions energy: -1649.214 where: short stacking energy: -719.999 Base-Backbone interact. energy: -0.499 local terms energy: -787.884265 where: bonds (distance) C4'-P energy: -156.069 bonds (distance) P-C4' energy: -142.281 flat angles C4'-P-C4' energy: -177.295 flat angles P-C4'-P energy: -102.475 tors. eta vs tors. theta energy: -209.764 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2269.869452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.869452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.906429 (E_RNA) where: Base-Base interactions energy: -1601.838 where: short stacking energy: -662.173 Base-Backbone interact. energy: 0.747 local terms energy: -673.814632 where: bonds (distance) C4'-P energy: -126.294 bonds (distance) P-C4' energy: -118.152 flat angles C4'-P-C4' energy: -163.217 flat angles P-C4'-P energy: -84.208 tors. eta vs tors. theta energy: -181.945 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2162.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.435439 (E_RNA) where: Base-Base interactions energy: -1484.030 where: short stacking energy: -627.193 Base-Backbone interact. energy: 6.137 local terms energy: -697.542224 where: bonds (distance) C4'-P energy: -128.784 bonds (distance) P-C4' energy: -165.656 flat angles C4'-P-C4' energy: -156.293 flat angles P-C4'-P energy: -91.168 tors. eta vs tors. theta energy: -155.642 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2110.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.230080 (E_RNA) where: Base-Base interactions energy: -1462.021 where: short stacking energy: -594.533 Base-Backbone interact. energy: 0.593 local terms energy: -655.802170 where: bonds (distance) C4'-P energy: -145.413 bonds (distance) P-C4' energy: -97.787 flat angles C4'-P-C4' energy: -153.976 flat angles P-C4'-P energy: -104.095 tors. eta vs tors. theta energy: -154.531 Dist. restrs. and SS energy: 7.010 (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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1866.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.501679 (E_RNA) where: Base-Base interactions energy: -1271.394 where: short stacking energy: -530.717 Base-Backbone interact. energy: 1.225 local terms energy: -611.333379 where: bonds (distance) C4'-P energy: -130.640 bonds (distance) P-C4' energy: -141.419 flat angles C4'-P-C4' energy: -126.247 flat angles P-C4'-P energy: -91.145 tors. eta vs tors. theta energy: -121.883 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -3031.836226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.836226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.044381 (E_RNA) where: Base-Base interactions energy: -2079.051 where: short stacking energy: -894.504 Base-Backbone interact. energy: -2.116 local terms energy: -957.876865 where: bonds (distance) C4'-P energy: -185.569 bonds (distance) P-C4' energy: -160.791 flat angles C4'-P-C4' energy: -193.427 flat angles P-C4'-P energy: -146.534 tors. eta vs tors. theta energy: -271.556 Dist. restrs. and SS energy: 7.208 (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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2879.950488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.950488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.722550 (E_RNA) where: Base-Base interactions energy: -1998.608 where: short stacking energy: -881.143 Base-Backbone interact. energy: -4.637 local terms energy: -882.477430 where: bonds (distance) C4'-P energy: -161.518 bonds (distance) P-C4' energy: -158.052 flat angles C4'-P-C4' energy: -185.214 flat angles P-C4'-P energy: -123.753 tors. eta vs tors. theta energy: -253.941 Dist. restrs. and SS energy: 5.772 (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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2740.779983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.779983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.356754 (E_RNA) where: Base-Base interactions energy: -1896.348 where: short stacking energy: -826.885 Base-Backbone interact. energy: -2.095 local terms energy: -845.914087 where: bonds (distance) C4'-P energy: -152.297 bonds (distance) P-C4' energy: -164.474 flat angles C4'-P-C4' energy: -183.483 flat angles P-C4'-P energy: -104.447 tors. eta vs tors. theta energy: -241.214 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2639.025880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.025880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.028525 (E_RNA) where: Base-Base interactions energy: -1819.094 where: short stacking energy: -787.270 Base-Backbone interact. energy: -0.011 local terms energy: -826.923681 where: bonds (distance) C4'-P energy: -158.398 bonds (distance) P-C4' energy: -140.492 flat angles C4'-P-C4' energy: -183.925 flat angles P-C4'-P energy: -128.860 tors. eta vs tors. theta energy: -215.249 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2651.049765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.049765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.125124 (E_RNA) where: Base-Base interactions energy: -1797.696 where: short stacking energy: -752.111 Base-Backbone interact. energy: -1.093 local terms energy: -856.336228 where: bonds (distance) C4'-P energy: -146.986 bonds (distance) P-C4' energy: -162.123 flat angles C4'-P-C4' energy: -189.278 flat angles P-C4'-P energy: -125.407 tors. eta vs tors. theta energy: -232.542 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2442.449001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.449001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.902420 (E_RNA) where: Base-Base interactions energy: -1663.361 where: short stacking energy: -701.063 Base-Backbone interact. energy: 2.246 local terms energy: -783.787252 where: bonds (distance) C4'-P energy: -147.413 bonds (distance) P-C4' energy: -149.157 flat angles C4'-P-C4' energy: -163.210 flat angles P-C4'-P energy: -96.163 tors. eta vs tors. theta energy: -227.844 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2242.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.450885 (E_RNA) where: Base-Base interactions energy: -1514.726 where: short stacking energy: -614.032 Base-Backbone interact. energy: -7.429 local terms energy: -724.296272 where: bonds (distance) C4'-P energy: -139.039 bonds (distance) P-C4' energy: -165.591 flat angles C4'-P-C4' energy: -163.015 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -162.119 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2238.629868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.629868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.327131 (E_RNA) where: Base-Base interactions energy: -1518.075 where: short stacking energy: -611.236 Base-Backbone interact. energy: -2.939 local terms energy: -725.313555 where: bonds (distance) C4'-P energy: -158.698 bonds (distance) P-C4' energy: -136.097 flat angles C4'-P-C4' energy: -183.872 flat angles P-C4'-P energy: -88.626 tors. eta vs tors. theta energy: -158.020 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2130.712395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.712395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.284010 (E_RNA) where: Base-Base interactions energy: -1448.939 where: short stacking energy: -607.007 Base-Backbone interact. energy: -1.787 local terms energy: -685.557498 where: bonds (distance) C4'-P energy: -153.413 bonds (distance) P-C4' energy: -140.491 flat angles C4'-P-C4' energy: -152.537 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -148.725 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1926.769237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.769237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.275536 (E_RNA) where: Base-Base interactions energy: -1311.246 where: short stacking energy: -536.623 Base-Backbone interact. energy: 0.089 local terms energy: -633.117736 where: bonds (distance) C4'-P energy: -140.984 bonds (distance) P-C4' energy: -131.644 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -77.274 tors. eta vs tors. theta energy: -135.999 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -3053.681345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.681345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.359954 (E_RNA) where: Base-Base interactions energy: -2108.448 where: short stacking energy: -921.764 Base-Backbone interact. energy: -3.190 local terms energy: -949.721358 where: bonds (distance) C4'-P energy: -176.112 bonds (distance) P-C4' energy: -156.517 flat angles C4'-P-C4' energy: -209.078 flat angles P-C4'-P energy: -138.530 tors. eta vs tors. theta energy: -269.484 Dist. restrs. and SS energy: 7.679 (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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2928.490889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.490889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.005366 (E_RNA) where: Base-Base interactions energy: -2029.117 where: short stacking energy: -863.803 Base-Backbone interact. energy: 1.537 local terms energy: -905.425520 where: bonds (distance) C4'-P energy: -154.907 bonds (distance) P-C4' energy: -158.436 flat angles C4'-P-C4' energy: -197.923 flat angles P-C4'-P energy: -131.510 tors. eta vs tors. theta energy: -262.650 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2798.884466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.884466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.655965 (E_RNA) where: Base-Base interactions energy: -1917.077 where: short stacking energy: -870.195 Base-Backbone interact. energy: -1.199 local terms energy: -884.379885 where: bonds (distance) C4'-P energy: -171.624 bonds (distance) P-C4' energy: -146.782 flat angles C4'-P-C4' energy: -189.446 flat angles P-C4'-P energy: -125.630 tors. eta vs tors. theta energy: -250.898 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2636.325359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.325359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.302341 (E_RNA) where: Base-Base interactions energy: -1808.525 where: short stacking energy: -802.646 Base-Backbone interact. energy: 2.307 local terms energy: -834.084298 where: bonds (distance) C4'-P energy: -152.888 bonds (distance) P-C4' energy: -153.837 flat angles C4'-P-C4' energy: -172.359 flat angles P-C4'-P energy: -105.809 tors. eta vs tors. theta energy: -249.190 Dist. restrs. and SS energy: 3.977 (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: 182 Temperature: 1.100000 Total energy: -2623.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.201001 (E_RNA) where: Base-Base interactions energy: -1824.921 where: short stacking energy: -764.657 Base-Backbone interact. energy: -0.866 local terms energy: -800.413773 where: bonds (distance) C4'-P energy: -125.564 bonds (distance) P-C4' energy: -166.815 flat angles C4'-P-C4' energy: -183.936 flat angles P-C4'-P energy: -104.419 tors. eta vs tors. theta energy: -219.680 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2451.630197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.630197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.405713 (E_RNA) where: Base-Base interactions energy: -1668.981 where: short stacking energy: -709.664 Base-Backbone interact. energy: -2.547 local terms energy: -781.877813 where: bonds (distance) C4'-P energy: -140.968 bonds (distance) P-C4' energy: -153.241 flat angles C4'-P-C4' energy: -170.352 flat angles P-C4'-P energy: -101.363 tors. eta vs tors. theta energy: -215.955 Dist. restrs. and SS energy: 1.776 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2252.395532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.395532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.156993 (E_RNA) where: Base-Base interactions energy: -1562.083 where: short stacking energy: -642.968 Base-Backbone interact. energy: -1.780 local terms energy: -693.293141 where: bonds (distance) C4'-P energy: -132.801 bonds (distance) P-C4' energy: -123.318 flat angles C4'-P-C4' energy: -164.045 flat angles P-C4'-P energy: -112.320 tors. eta vs tors. theta energy: -160.810 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2170.559651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.559651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.123840 (E_RNA) where: Base-Base interactions energy: -1516.158 where: short stacking energy: -623.847 Base-Backbone interact. energy: 3.189 local terms energy: -666.154864 where: bonds (distance) C4'-P energy: -126.289 bonds (distance) P-C4' energy: -128.068 flat angles C4'-P-C4' energy: -160.952 flat angles P-C4'-P energy: -84.615 tors. eta vs tors. theta energy: -166.231 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2099.002361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.002361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.038835 (E_RNA) where: Base-Base interactions energy: -1425.579 where: short stacking energy: -580.534 Base-Backbone interact. energy: 3.901 local terms energy: -682.360872 where: bonds (distance) C4'-P energy: -131.213 bonds (distance) P-C4' energy: -137.092 flat angles C4'-P-C4' energy: -150.538 flat angles P-C4'-P energy: -104.357 tors. eta vs tors. theta energy: -159.160 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1964.626341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.626341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.380958 (E_RNA) where: Base-Base interactions energy: -1375.839 where: short stacking energy: -542.743 Base-Backbone interact. energy: 2.969 local terms energy: -598.511338 where: bonds (distance) C4'-P energy: -114.008 bonds (distance) P-C4' energy: -134.761 flat angles C4'-P-C4' energy: -147.834 flat angles P-C4'-P energy: -76.372 tors. eta vs tors. theta energy: -125.537 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -3013.643549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.643549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.840545 (E_RNA) where: Base-Base interactions energy: -2115.752 where: short stacking energy: -874.688 Base-Backbone interact. energy: -2.121 local terms energy: -902.968028 where: bonds (distance) C4'-P energy: -167.010 bonds (distance) P-C4' energy: -147.000 flat angles C4'-P-C4' energy: -188.107 flat angles P-C4'-P energy: -138.973 tors. eta vs tors. theta energy: -261.878 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2888.193293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.193293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.853865 (E_RNA) where: Base-Base interactions energy: -1975.236 where: short stacking energy: -832.860 Base-Backbone interact. energy: -3.751 local terms energy: -912.866471 where: bonds (distance) C4'-P energy: -172.793 bonds (distance) P-C4' energy: -181.773 flat angles C4'-P-C4' energy: -188.996 flat angles P-C4'-P energy: -122.950 tors. eta vs tors. theta energy: -246.355 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2807.594254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.594254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.158973 (E_RNA) where: Base-Base interactions energy: -1913.644 where: short stacking energy: -863.530 Base-Backbone interact. energy: -1.647 local terms energy: -895.867587 where: bonds (distance) C4'-P energy: -159.069 bonds (distance) P-C4' energy: -165.306 flat angles C4'-P-C4' energy: -189.840 flat angles P-C4'-P energy: -118.484 tors. eta vs tors. theta energy: -263.169 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2737.579774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.579774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.438986 (E_RNA) where: Base-Base interactions energy: -1868.831 where: short stacking energy: -799.388 Base-Backbone interact. energy: -4.600 local terms energy: -867.007759 where: bonds (distance) C4'-P energy: -164.030 bonds (distance) P-C4' energy: -161.640 flat angles C4'-P-C4' energy: -171.810 flat angles P-C4'-P energy: -120.991 tors. eta vs tors. theta energy: -248.537 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2561.352385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.352385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.141406 (E_RNA) where: Base-Base interactions energy: -1761.768 where: short stacking energy: -775.155 Base-Backbone interact. energy: -2.568 local terms energy: -798.805510 where: bonds (distance) C4'-P energy: -145.887 bonds (distance) P-C4' energy: -149.637 flat angles C4'-P-C4' energy: -184.699 flat angles P-C4'-P energy: -96.317 tors. eta vs tors. theta energy: -222.265 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2453.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.277478 (E_RNA) where: Base-Base interactions energy: -1678.823 where: short stacking energy: -709.444 Base-Backbone interact. energy: -0.887 local terms energy: -778.567678 where: bonds (distance) C4'-P energy: -136.224 bonds (distance) P-C4' energy: -148.167 flat angles C4'-P-C4' energy: -169.663 flat angles P-C4'-P energy: -111.967 tors. eta vs tors. theta energy: -212.547 Dist. restrs. and SS energy: 5.198 (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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2295.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.510457 (E_RNA) where: Base-Base interactions energy: -1544.715 where: short stacking energy: -649.603 Base-Backbone interact. energy: -0.543 local terms energy: -756.252655 where: bonds (distance) C4'-P energy: -151.176 bonds (distance) P-C4' energy: -157.909 flat angles C4'-P-C4' energy: -168.420 flat angles P-C4'-P energy: -98.437 tors. eta vs tors. theta energy: -180.311 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2211.675365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.675365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.910366 (E_RNA) where: Base-Base interactions energy: -1511.084 where: short stacking energy: -614.668 Base-Backbone interact. energy: -3.166 local terms energy: -702.659904 where: bonds (distance) C4'-P energy: -137.730 bonds (distance) P-C4' energy: -132.805 flat angles C4'-P-C4' energy: -164.359 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -164.539 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2112.344548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.344548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.893483 (E_RNA) where: Base-Base interactions energy: -1462.445 where: short stacking energy: -583.371 Base-Backbone interact. energy: 6.885 local terms energy: -670.332979 where: bonds (distance) C4'-P energy: -138.673 bonds (distance) P-C4' energy: -134.615 flat angles C4'-P-C4' energy: -147.699 flat angles P-C4'-P energy: -100.440 tors. eta vs tors. theta energy: -148.906 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -2018.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.692417 (E_RNA) where: Base-Base interactions energy: -1407.654 where: short stacking energy: -579.781 Base-Backbone interact. energy: 0.176 local terms energy: -618.214898 where: bonds (distance) C4'-P energy: -124.510 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -149.470 flat angles P-C4'-P energy: -88.854 tors. eta vs tors. theta energy: -155.627 Dist. restrs. and SS energy: 7.348 (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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2996.794091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.794091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.706834 (E_RNA) where: Base-Base interactions energy: -2068.770 where: short stacking energy: -846.970 Base-Backbone interact. energy: -4.103 local terms energy: -933.834052 where: bonds (distance) C4'-P energy: -180.566 bonds (distance) P-C4' energy: -171.071 flat angles C4'-P-C4' energy: -196.547 flat angles P-C4'-P energy: -129.040 tors. eta vs tors. theta energy: -256.610 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2839.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.573507 (E_RNA) where: Base-Base interactions energy: -1949.153 where: short stacking energy: -859.662 Base-Backbone interact. energy: -6.907 local terms energy: -888.513893 where: bonds (distance) C4'-P energy: -146.552 bonds (distance) P-C4' energy: -176.040 flat angles C4'-P-C4' energy: -189.009 flat angles P-C4'-P energy: -124.876 tors. eta vs tors. theta energy: -252.037 Dist. restrs. and SS energy: 5.044 (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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2779.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.532679 (E_RNA) where: Base-Base interactions energy: -1897.442 where: short stacking energy: -822.783 Base-Backbone interact. energy: -2.628 local terms energy: -883.462373 where: bonds (distance) C4'-P energy: -163.687 bonds (distance) P-C4' energy: -154.291 flat angles C4'-P-C4' energy: -190.064 flat angles P-C4'-P energy: -123.552 tors. eta vs tors. theta energy: -251.868 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2680.906877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.906877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.903164 (E_RNA) where: Base-Base interactions energy: -1866.598 where: short stacking energy: -784.506 Base-Backbone interact. energy: -1.257 local terms energy: -816.048157 where: bonds (distance) C4'-P energy: -143.067 bonds (distance) P-C4' energy: -145.838 flat angles C4'-P-C4' energy: -177.777 flat angles P-C4'-P energy: -116.374 tors. eta vs tors. theta energy: -232.992 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2521.614807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.614807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.528642 (E_RNA) where: Base-Base interactions energy: -1695.616 where: short stacking energy: -728.401 Base-Backbone interact. energy: -3.391 local terms energy: -826.521823 where: bonds (distance) C4'-P energy: -163.284 bonds (distance) P-C4' energy: -159.077 flat angles C4'-P-C4' energy: -179.095 flat angles P-C4'-P energy: -115.882 tors. eta vs tors. theta energy: -209.184 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2421.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.232747 (E_RNA) where: Base-Base interactions energy: -1631.977 where: short stacking energy: -714.700 Base-Backbone interact. energy: -1.156 local terms energy: -793.099855 where: bonds (distance) C4'-P energy: -156.740 bonds (distance) P-C4' energy: -148.279 flat angles C4'-P-C4' energy: -167.023 flat angles P-C4'-P energy: -101.839 tors. eta vs tors. theta energy: -219.219 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2302.902699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.902699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.288497 (E_RNA) where: Base-Base interactions energy: -1563.405 where: short stacking energy: -654.273 Base-Backbone interact. energy: 3.600 local terms energy: -746.483675 where: bonds (distance) C4'-P energy: -152.482 bonds (distance) P-C4' energy: -149.300 flat angles C4'-P-C4' energy: -160.358 flat angles P-C4'-P energy: -104.200 tors. eta vs tors. theta energy: -180.143 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2210.669090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.669090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.968166 (E_RNA) where: Base-Base interactions energy: -1502.664 where: short stacking energy: -631.076 Base-Backbone interact. energy: -1.436 local terms energy: -711.868233 where: bonds (distance) C4'-P energy: -133.655 bonds (distance) P-C4' energy: -154.741 flat angles C4'-P-C4' energy: -146.171 flat angles P-C4'-P energy: -111.283 tors. eta vs tors. theta energy: -166.018 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2103.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.207920 (E_RNA) where: Base-Base interactions energy: -1446.100 where: short stacking energy: -576.435 Base-Backbone interact. energy: 2.461 local terms energy: -668.568724 where: bonds (distance) C4'-P energy: -147.444 bonds (distance) P-C4' energy: -127.275 flat angles C4'-P-C4' energy: -156.231 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -151.334 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1970.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.411817 (E_RNA) where: Base-Base interactions energy: -1387.124 where: short stacking energy: -561.772 Base-Backbone interact. energy: -1.631 local terms energy: -588.656557 where: bonds (distance) C4'-P energy: -121.622 bonds (distance) P-C4' energy: -125.805 flat angles C4'-P-C4' energy: -123.498 flat angles P-C4'-P energy: -88.889 tors. eta vs tors. theta energy: -128.842 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2999.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.797895 (E_RNA) where: Base-Base interactions energy: -2045.688 where: short stacking energy: -885.465 Base-Backbone interact. energy: -5.206 local terms energy: -953.904012 where: bonds (distance) C4'-P energy: -178.895 bonds (distance) P-C4' energy: -175.721 flat angles C4'-P-C4' energy: -199.169 flat angles P-C4'-P energy: -132.119 tors. eta vs tors. theta energy: -268.000 Dist. restrs. and SS energy: 5.298 (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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2814.575664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.224579 (E_RNA) where: Base-Base interactions energy: -1926.837 where: short stacking energy: -838.150 Base-Backbone interact. energy: -2.263 local terms energy: -892.125271 where: bonds (distance) C4'-P energy: -150.833 bonds (distance) P-C4' energy: -186.293 flat angles C4'-P-C4' energy: -180.740 flat angles P-C4'-P energy: -131.109 tors. eta vs tors. theta energy: -243.150 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2760.445169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.445169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.486133 (E_RNA) where: Base-Base interactions energy: -1886.631 where: short stacking energy: -830.334 Base-Backbone interact. energy: -3.886 local terms energy: -873.969495 where: bonds (distance) C4'-P energy: -157.101 bonds (distance) P-C4' energy: -160.520 flat angles C4'-P-C4' energy: -183.342 flat angles P-C4'-P energy: -124.346 tors. eta vs tors. theta energy: -248.659 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2698.270809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.270809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.257066 (E_RNA) where: Base-Base interactions energy: -1831.127 where: short stacking energy: -786.252 Base-Backbone interact. energy: -5.694 local terms energy: -865.435182 where: bonds (distance) C4'-P energy: -154.596 bonds (distance) P-C4' energy: -164.166 flat angles C4'-P-C4' energy: -178.531 flat angles P-C4'-P energy: -125.954 tors. eta vs tors. theta energy: -242.188 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2522.217681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.217681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.086505 (E_RNA) where: Base-Base interactions energy: -1708.611 where: short stacking energy: -723.777 Base-Backbone interact. energy: -5.369 local terms energy: -812.106064 where: bonds (distance) C4'-P energy: -168.160 bonds (distance) P-C4' energy: -136.211 flat angles C4'-P-C4' energy: -181.991 flat angles P-C4'-P energy: -113.820 tors. eta vs tors. theta energy: -211.923 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2445.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.951542 (E_RNA) where: Base-Base interactions energy: -1649.911 where: short stacking energy: -724.372 Base-Backbone interact. energy: 0.297 local terms energy: -801.336899 where: bonds (distance) C4'-P energy: -136.396 bonds (distance) P-C4' energy: -167.769 flat angles C4'-P-C4' energy: -170.544 flat angles P-C4'-P energy: -105.567 tors. eta vs tors. theta energy: -221.061 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2289.549054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.549054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.080292 (E_RNA) where: Base-Base interactions energy: -1545.113 where: short stacking energy: -657.319 Base-Backbone interact. energy: 0.929 local terms energy: -749.896802 where: bonds (distance) C4'-P energy: -148.083 bonds (distance) P-C4' energy: -150.969 flat angles C4'-P-C4' energy: -181.845 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -170.834 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2211.564539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.564539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.671131 (E_RNA) where: Base-Base interactions energy: -1504.935 where: short stacking energy: -644.458 Base-Backbone interact. energy: -1.972 local terms energy: -712.764182 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -150.391 flat angles C4'-P-C4' energy: -157.083 flat angles P-C4'-P energy: -106.785 tors. eta vs tors. theta energy: -174.369 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2053.656050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.656050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.877608 (E_RNA) where: Base-Base interactions energy: -1431.009 where: short stacking energy: -559.483 Base-Backbone interact. energy: 7.023 local terms energy: -636.892006 where: bonds (distance) C4'-P energy: -146.119 bonds (distance) P-C4' energy: -148.098 flat angles C4'-P-C4' energy: -136.431 flat angles P-C4'-P energy: -77.837 tors. eta vs tors. theta energy: -128.406 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1929.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.994802 (E_RNA) where: Base-Base interactions energy: -1336.764 where: short stacking energy: -528.455 Base-Backbone interact. energy: 5.786 local terms energy: -608.016621 where: bonds (distance) C4'-P energy: -122.643 bonds (distance) P-C4' energy: -132.786 flat angles C4'-P-C4' energy: -124.607 flat angles P-C4'-P energy: -87.030 tors. eta vs tors. theta energy: -140.951 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -3009.492314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.492314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.708450 (E_RNA) where: Base-Base interactions energy: -2064.462 where: short stacking energy: -874.182 Base-Backbone interact. energy: -0.761 local terms energy: -948.485571 where: bonds (distance) C4'-P energy: -177.326 bonds (distance) P-C4' energy: -187.733 flat angles C4'-P-C4' energy: -189.085 flat angles P-C4'-P energy: -127.744 tors. eta vs tors. theta energy: -266.598 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2839.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.646202 (E_RNA) where: Base-Base interactions energy: -1969.270 where: short stacking energy: -862.465 Base-Backbone interact. energy: -2.076 local terms energy: -875.299525 where: bonds (distance) C4'-P energy: -168.545 bonds (distance) P-C4' energy: -154.661 flat angles C4'-P-C4' energy: -193.643 flat angles P-C4'-P energy: -118.199 tors. eta vs tors. theta energy: -240.252 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2789.137634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.137634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.560003 (E_RNA) where: Base-Base interactions energy: -1892.389 where: short stacking energy: -831.573 Base-Backbone interact. energy: -2.238 local terms energy: -898.933357 where: bonds (distance) C4'-P energy: -153.234 bonds (distance) P-C4' energy: -163.197 flat angles C4'-P-C4' energy: -188.754 flat angles P-C4'-P energy: -133.648 tors. eta vs tors. theta energy: -260.101 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2676.078767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.912274 (E_RNA) where: Base-Base interactions energy: -1841.615 where: short stacking energy: -799.546 Base-Backbone interact. energy: -0.942 local terms energy: -836.354729 where: bonds (distance) C4'-P energy: -151.232 bonds (distance) P-C4' energy: -157.332 flat angles C4'-P-C4' energy: -164.188 flat angles P-C4'-P energy: -120.011 tors. eta vs tors. theta energy: -243.593 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2561.173097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.173097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.292265 (E_RNA) where: Base-Base interactions energy: -1734.929 where: short stacking energy: -748.192 Base-Backbone interact. energy: -1.651 local terms energy: -828.711589 where: bonds (distance) C4'-P energy: -138.180 bonds (distance) P-C4' energy: -155.373 flat angles C4'-P-C4' energy: -177.693 flat angles P-C4'-P energy: -125.152 tors. eta vs tors. theta energy: -232.313 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2410.562517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.562517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.774951 (E_RNA) where: Base-Base interactions energy: -1671.460 where: short stacking energy: -713.640 Base-Backbone interact. energy: 0.447 local terms energy: -741.761848 where: bonds (distance) C4'-P energy: -125.172 bonds (distance) P-C4' energy: -133.767 flat angles C4'-P-C4' energy: -182.898 flat angles P-C4'-P energy: -107.296 tors. eta vs tors. theta energy: -192.629 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2303.677373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.677373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.825947 (E_RNA) where: Base-Base interactions energy: -1581.432 where: short stacking energy: -656.589 Base-Backbone interact. energy: -6.026 local terms energy: -719.367714 where: bonds (distance) C4'-P energy: -147.520 bonds (distance) P-C4' energy: -127.379 flat angles C4'-P-C4' energy: -154.707 flat angles P-C4'-P energy: -116.197 tors. eta vs tors. theta energy: -173.564 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2185.902680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.902680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.884763 (E_RNA) where: Base-Base interactions energy: -1498.629 where: short stacking energy: -618.568 Base-Backbone interact. energy: -4.255 local terms energy: -685.000455 where: bonds (distance) C4'-P energy: -117.530 bonds (distance) P-C4' energy: -139.254 flat angles C4'-P-C4' energy: -160.115 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -168.703 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2144.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.928969 (E_RNA) where: Base-Base interactions energy: -1488.760 where: short stacking energy: -620.057 Base-Backbone interact. energy: -5.487 local terms energy: -654.681863 where: bonds (distance) C4'-P energy: -121.977 bonds (distance) P-C4' energy: -131.442 flat angles C4'-P-C4' energy: -146.047 flat angles P-C4'-P energy: -82.954 tors. eta vs tors. theta energy: -172.261 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1993.223407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.223407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.612422 (E_RNA) where: Base-Base interactions energy: -1354.427 where: short stacking energy: -536.237 Base-Backbone interact. energy: 2.371 local terms energy: -646.557104 where: bonds (distance) C4'-P energy: -135.067 bonds (distance) P-C4' energy: -153.102 flat angles C4'-P-C4' energy: -150.902 flat angles P-C4'-P energy: -69.712 tors. eta vs tors. theta energy: -137.774 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2999.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.662998 (E_RNA) where: Base-Base interactions energy: -2063.150 where: short stacking energy: -875.001 Base-Backbone interact. energy: -2.233 local terms energy: -939.280950 where: bonds (distance) C4'-P energy: -169.081 bonds (distance) P-C4' energy: -169.776 flat angles C4'-P-C4' energy: -195.076 flat angles P-C4'-P energy: -140.884 tors. eta vs tors. theta energy: -264.465 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2866.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.726981 (E_RNA) where: Base-Base interactions energy: -1972.916 where: short stacking energy: -810.220 Base-Backbone interact. energy: -5.186 local terms energy: -895.624730 where: bonds (distance) C4'-P energy: -148.918 bonds (distance) P-C4' energy: -185.639 flat angles C4'-P-C4' energy: -189.561 flat angles P-C4'-P energy: -126.012 tors. eta vs tors. theta energy: -245.495 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2790.580324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.580324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.166873 (E_RNA) where: Base-Base interactions energy: -1916.993 where: short stacking energy: -864.176 Base-Backbone interact. energy: -0.686 local terms energy: -875.487622 where: bonds (distance) C4'-P energy: -160.087 bonds (distance) P-C4' energy: -159.733 flat angles C4'-P-C4' energy: -178.846 flat angles P-C4'-P energy: -122.001 tors. eta vs tors. theta energy: -254.820 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2701.806821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.806821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.122548 (E_RNA) where: Base-Base interactions energy: -1869.241 where: short stacking energy: -783.406 Base-Backbone interact. energy: 1.214 local terms energy: -837.095210 where: bonds (distance) C4'-P energy: -140.625 bonds (distance) P-C4' energy: -160.528 flat angles C4'-P-C4' energy: -189.708 flat angles P-C4'-P energy: -119.301 tors. eta vs tors. theta energy: -226.933 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2544.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.225140 (E_RNA) where: Base-Base interactions energy: -1716.936 where: short stacking energy: -747.804 Base-Backbone interact. energy: -2.278 local terms energy: -829.010575 where: bonds (distance) C4'-P energy: -153.523 bonds (distance) P-C4' energy: -161.201 flat angles C4'-P-C4' energy: -189.766 flat angles P-C4'-P energy: -102.475 tors. eta vs tors. theta energy: -222.046 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2417.053770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.053770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.141468 (E_RNA) where: Base-Base interactions energy: -1654.883 where: short stacking energy: -712.023 Base-Backbone interact. energy: -3.193 local terms energy: -763.065821 where: bonds (distance) C4'-P energy: -157.703 bonds (distance) P-C4' energy: -145.003 flat angles C4'-P-C4' energy: -165.163 flat angles P-C4'-P energy: -102.035 tors. eta vs tors. theta energy: -193.161 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2343.192319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.192319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.312344 (E_RNA) where: Base-Base interactions energy: -1592.667 where: short stacking energy: -695.389 Base-Backbone interact. energy: 2.581 local terms energy: -757.225840 where: bonds (distance) C4'-P energy: -143.016 bonds (distance) P-C4' energy: -138.391 flat angles C4'-P-C4' energy: -173.883 flat angles P-C4'-P energy: -99.544 tors. eta vs tors. theta energy: -202.392 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2190.692282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.122654 (E_RNA) where: Base-Base interactions energy: -1510.714 where: short stacking energy: -621.507 Base-Backbone interact. energy: 0.115 local terms energy: -686.523555 where: bonds (distance) C4'-P energy: -139.785 bonds (distance) P-C4' energy: -147.438 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -88.277 tors. eta vs tors. theta energy: -159.998 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2083.731337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.731337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.235182 (E_RNA) where: Base-Base interactions energy: -1469.562 where: short stacking energy: -599.455 Base-Backbone interact. energy: 8.845 local terms energy: -628.518347 where: bonds (distance) C4'-P energy: -121.348 bonds (distance) P-C4' energy: -123.810 flat angles C4'-P-C4' energy: -139.545 flat angles P-C4'-P energy: -101.499 tors. eta vs tors. theta energy: -142.317 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1923.784046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.784046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.391084 (E_RNA) where: Base-Base interactions energy: -1313.705 where: short stacking energy: -531.956 Base-Backbone interact. energy: 4.522 local terms energy: -637.208341 where: bonds (distance) C4'-P energy: -129.387 bonds (distance) P-C4' energy: -131.191 flat angles C4'-P-C4' energy: -145.309 flat angles P-C4'-P energy: -99.515 tors. eta vs tors. theta energy: -131.806 Dist. restrs. and SS energy: 22.607 (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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -3040.425705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.425705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.769289 (E_RNA) where: Base-Base interactions energy: -2065.614 where: short stacking energy: -872.793 Base-Backbone interact. energy: -5.608 local terms energy: -975.547528 where: bonds (distance) C4'-P energy: -171.137 bonds (distance) P-C4' energy: -196.873 flat angles C4'-P-C4' energy: -208.762 flat angles P-C4'-P energy: -135.759 tors. eta vs tors. theta energy: -263.018 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2890.641905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.641905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.283696 (E_RNA) where: Base-Base interactions energy: -2001.119 where: short stacking energy: -864.851 Base-Backbone interact. energy: -4.031 local terms energy: -893.133378 where: bonds (distance) C4'-P energy: -166.976 bonds (distance) P-C4' energy: -149.359 flat angles C4'-P-C4' energy: -183.774 flat angles P-C4'-P energy: -136.280 tors. eta vs tors. theta energy: -256.745 Dist. restrs. and SS energy: 7.642 (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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2801.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.174712 (E_RNA) where: Base-Base interactions energy: -1937.287 where: short stacking energy: -863.022 Base-Backbone interact. energy: -2.464 local terms energy: -865.423500 where: bonds (distance) C4'-P energy: -144.552 bonds (distance) P-C4' energy: -159.345 flat angles C4'-P-C4' energy: -183.409 flat angles P-C4'-P energy: -121.522 tors. eta vs tors. theta energy: -256.596 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2705.234071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.234071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.154755 (E_RNA) where: Base-Base interactions energy: -1869.384 where: short stacking energy: -811.692 Base-Backbone interact. energy: -0.696 local terms energy: -838.075211 where: bonds (distance) C4'-P energy: -140.783 bonds (distance) P-C4' energy: -170.396 flat angles C4'-P-C4' energy: -173.451 flat angles P-C4'-P energy: -116.660 tors. eta vs tors. theta energy: -236.786 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2455.596223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.596223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.812560 (E_RNA) where: Base-Base interactions energy: -1681.135 where: short stacking energy: -717.202 Base-Backbone interact. energy: -1.908 local terms energy: -775.769629 where: bonds (distance) C4'-P energy: -137.126 bonds (distance) P-C4' energy: -159.103 flat angles C4'-P-C4' energy: -166.356 flat angles P-C4'-P energy: -118.247 tors. eta vs tors. theta energy: -194.938 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2520.303144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.303144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.429381 (E_RNA) where: Base-Base interactions energy: -1740.366 where: short stacking energy: -747.018 Base-Backbone interact. energy: -2.567 local terms energy: -779.496937 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -155.522 flat angles C4'-P-C4' energy: -170.368 flat angles P-C4'-P energy: -101.786 tors. eta vs tors. theta energy: -218.133 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2347.408243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.408243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.212033 (E_RNA) where: Base-Base interactions energy: -1589.103 where: short stacking energy: -678.852 Base-Backbone interact. energy: -0.877 local terms energy: -761.232054 where: bonds (distance) C4'-P energy: -146.199 bonds (distance) P-C4' energy: -154.957 flat angles C4'-P-C4' energy: -172.489 flat angles P-C4'-P energy: -96.030 tors. eta vs tors. theta energy: -191.557 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2163.882401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.882401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.846510 (E_RNA) where: Base-Base interactions energy: -1518.622 where: short stacking energy: -620.491 Base-Backbone interact. energy: -0.547 local terms energy: -648.677493 where: bonds (distance) C4'-P energy: -143.257 bonds (distance) P-C4' energy: -130.395 flat angles C4'-P-C4' energy: -139.529 flat angles P-C4'-P energy: -88.821 tors. eta vs tors. theta energy: -146.675 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2062.201094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.201094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.587613 (E_RNA) where: Base-Base interactions energy: -1465.864 where: short stacking energy: -570.414 Base-Backbone interact. energy: -3.573 local terms energy: -599.150083 where: bonds (distance) C4'-P energy: -127.691 bonds (distance) P-C4' energy: -114.668 flat angles C4'-P-C4' energy: -135.917 flat angles P-C4'-P energy: -94.394 tors. eta vs tors. theta energy: -126.480 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1972.427464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.427464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.830004 (E_RNA) where: Base-Base interactions energy: -1361.906 where: short stacking energy: -552.731 Base-Backbone interact. energy: -1.373 local terms energy: -622.550256 where: bonds (distance) C4'-P energy: -107.336 bonds (distance) P-C4' energy: -150.568 flat angles C4'-P-C4' energy: -147.367 flat angles P-C4'-P energy: -79.124 tors. eta vs tors. theta energy: -138.155 Dist. restrs. and SS energy: 13.403 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -3039.583913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.583913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.151238 (E_RNA) where: Base-Base interactions energy: -2096.770 where: short stacking energy: -905.238 Base-Backbone interact. energy: -4.593 local terms energy: -945.787377 where: bonds (distance) C4'-P energy: -162.855 bonds (distance) P-C4' energy: -179.914 flat angles C4'-P-C4' energy: -199.055 flat angles P-C4'-P energy: -136.779 tors. eta vs tors. theta energy: -267.184 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2832.433298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.457790 (E_RNA) where: Base-Base interactions energy: -1957.724 where: short stacking energy: -834.497 Base-Backbone interact. energy: -2.026 local terms energy: -883.707489 where: bonds (distance) C4'-P energy: -174.433 bonds (distance) P-C4' energy: -149.364 flat angles C4'-P-C4' energy: -190.752 flat angles P-C4'-P energy: -125.419 tors. eta vs tors. theta energy: -243.739 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2778.899347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.632695 (E_RNA) where: Base-Base interactions energy: -1876.001 where: short stacking energy: -839.916 Base-Backbone interact. energy: -3.388 local terms energy: -902.243871 where: bonds (distance) C4'-P energy: -174.896 bonds (distance) P-C4' energy: -165.740 flat angles C4'-P-C4' energy: -188.119 flat angles P-C4'-P energy: -121.531 tors. eta vs tors. theta energy: -251.957 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2696.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.145072 (E_RNA) where: Base-Base interactions energy: -1871.715 where: short stacking energy: -806.246 Base-Backbone interact. energy: -0.155 local terms energy: -829.274739 where: bonds (distance) C4'-P energy: -144.861 bonds (distance) P-C4' energy: -161.115 flat angles C4'-P-C4' energy: -183.699 flat angles P-C4'-P energy: -102.232 tors. eta vs tors. theta energy: -237.368 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2484.659413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.659413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.958537 (E_RNA) where: Base-Base interactions energy: -1655.726 where: short stacking energy: -736.102 Base-Backbone interact. energy: -3.545 local terms energy: -829.687643 where: bonds (distance) C4'-P energy: -147.079 bonds (distance) P-C4' energy: -159.342 flat angles C4'-P-C4' energy: -180.787 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -228.200 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2512.482130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.482130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.855381 (E_RNA) where: Base-Base interactions energy: -1758.292 where: short stacking energy: -761.213 Base-Backbone interact. energy: 1.387 local terms energy: -759.949708 where: bonds (distance) C4'-P energy: -145.532 bonds (distance) P-C4' energy: -137.483 flat angles C4'-P-C4' energy: -176.301 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -209.481 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2303.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.866468 (E_RNA) where: Base-Base interactions energy: -1548.712 where: short stacking energy: -650.059 Base-Backbone interact. energy: 1.100 local terms energy: -760.254950 where: bonds (distance) C4'-P energy: -140.099 bonds (distance) P-C4' energy: -145.928 flat angles C4'-P-C4' energy: -177.545 flat angles P-C4'-P energy: -104.008 tors. eta vs tors. theta energy: -192.676 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2196.838252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.838252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.319610 (E_RNA) where: Base-Base interactions energy: -1502.227 where: short stacking energy: -607.773 Base-Backbone interact. energy: -0.935 local terms energy: -703.157505 where: bonds (distance) C4'-P energy: -135.590 bonds (distance) P-C4' energy: -138.550 flat angles C4'-P-C4' energy: -165.741 flat angles P-C4'-P energy: -111.628 tors. eta vs tors. theta energy: -151.648 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2082.658594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.658594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.676199 (E_RNA) where: Base-Base interactions energy: -1436.131 where: short stacking energy: -563.321 Base-Backbone interact. energy: -2.989 local terms energy: -648.556719 where: bonds (distance) C4'-P energy: -119.364 bonds (distance) P-C4' energy: -112.078 flat angles C4'-P-C4' energy: -153.243 flat angles P-C4'-P energy: -109.189 tors. eta vs tors. theta energy: -154.683 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1974.500653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.500653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.826214 (E_RNA) where: Base-Base interactions energy: -1388.441 where: short stacking energy: -554.250 Base-Backbone interact. energy: -0.746 local terms energy: -592.638934 where: bonds (distance) C4'-P energy: -133.698 bonds (distance) P-C4' energy: -99.911 flat angles C4'-P-C4' energy: -128.986 flat angles P-C4'-P energy: -86.625 tors. eta vs tors. theta energy: -143.419 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3011.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.220301 (E_RNA) where: Base-Base interactions energy: -2055.168 where: short stacking energy: -920.359 Base-Backbone interact. energy: 1.905 local terms energy: -965.957759 where: bonds (distance) C4'-P energy: -175.619 bonds (distance) P-C4' energy: -180.558 flat angles C4'-P-C4' energy: -201.636 flat angles P-C4'-P energy: -136.650 tors. eta vs tors. theta energy: -271.496 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2813.454397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.454397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.847203 (E_RNA) where: Base-Base interactions energy: -1903.145 where: short stacking energy: -816.446 Base-Backbone interact. energy: -4.192 local terms energy: -913.509869 where: bonds (distance) C4'-P energy: -169.431 bonds (distance) P-C4' energy: -180.630 flat angles C4'-P-C4' energy: -201.140 flat angles P-C4'-P energy: -125.587 tors. eta vs tors. theta energy: -236.722 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2793.768682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.768682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.092107 (E_RNA) where: Base-Base interactions energy: -1915.725 where: short stacking energy: -833.973 Base-Backbone interact. energy: -3.928 local terms energy: -877.439871 where: bonds (distance) C4'-P energy: -166.864 bonds (distance) P-C4' energy: -160.594 flat angles C4'-P-C4' energy: -187.085 flat angles P-C4'-P energy: -109.915 tors. eta vs tors. theta energy: -252.982 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2691.957229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.957229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.524718 (E_RNA) where: Base-Base interactions energy: -1855.792 where: short stacking energy: -779.070 Base-Backbone interact. energy: -2.382 local terms energy: -838.350598 where: bonds (distance) C4'-P energy: -169.110 bonds (distance) P-C4' energy: -156.318 flat angles C4'-P-C4' energy: -164.028 flat angles P-C4'-P energy: -115.300 tors. eta vs tors. theta energy: -233.594 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2486.495964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.495964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.973952 (E_RNA) where: Base-Base interactions energy: -1684.513 where: short stacking energy: -740.272 Base-Backbone interact. energy: -2.632 local terms energy: -804.829374 where: bonds (distance) C4'-P energy: -140.824 bonds (distance) P-C4' energy: -141.145 flat angles C4'-P-C4' energy: -183.693 flat angles P-C4'-P energy: -130.344 tors. eta vs tors. theta energy: -208.824 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2571.590353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.590353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.411180 (E_RNA) where: Base-Base interactions energy: -1771.637 where: short stacking energy: -781.615 Base-Backbone interact. energy: -2.086 local terms energy: -801.687742 where: bonds (distance) C4'-P energy: -130.084 bonds (distance) P-C4' energy: -160.257 flat angles C4'-P-C4' energy: -180.989 flat angles P-C4'-P energy: -96.119 tors. eta vs tors. theta energy: -234.239 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2275.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.158946 (E_RNA) where: Base-Base interactions energy: -1557.972 where: short stacking energy: -654.196 Base-Backbone interact. energy: -1.062 local terms energy: -718.124598 where: bonds (distance) C4'-P energy: -139.682 bonds (distance) P-C4' energy: -146.714 flat angles C4'-P-C4' energy: -148.621 flat angles P-C4'-P energy: -101.788 tors. eta vs tors. theta energy: -181.320 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2192.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.520573 (E_RNA) where: Base-Base interactions energy: -1512.509 where: short stacking energy: -618.283 Base-Backbone interact. energy: -3.197 local terms energy: -679.814261 where: bonds (distance) C4'-P energy: -137.562 bonds (distance) P-C4' energy: -125.227 flat angles C4'-P-C4' energy: -145.182 flat angles P-C4'-P energy: -101.012 tors. eta vs tors. theta energy: -170.832 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2056.588746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.588746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.939045 (E_RNA) where: Base-Base interactions energy: -1415.156 where: short stacking energy: -573.294 Base-Backbone interact. energy: 0.259 local terms energy: -649.041912 where: bonds (distance) C4'-P energy: -128.161 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -156.663 flat angles P-C4'-P energy: -88.933 tors. eta vs tors. theta energy: -149.696 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1984.080082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.080082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.492412 (E_RNA) where: Base-Base interactions energy: -1399.842 where: short stacking energy: -536.380 Base-Backbone interact. energy: 11.649 local terms energy: -605.299563 where: bonds (distance) C4'-P energy: -131.539 bonds (distance) P-C4' energy: -118.927 flat angles C4'-P-C4' energy: -125.642 flat angles P-C4'-P energy: -81.766 tors. eta vs tors. theta energy: -147.426 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -3025.163318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.163318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.011727 (E_RNA) where: Base-Base interactions energy: -2097.744 where: short stacking energy: -914.130 Base-Backbone interact. energy: -0.436 local terms energy: -931.831757 where: bonds (distance) C4'-P energy: -170.860 bonds (distance) P-C4' energy: -166.919 flat angles C4'-P-C4' energy: -200.226 flat angles P-C4'-P energy: -118.351 tors. eta vs tors. theta energy: -275.476 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2905.550571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.550571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.819306 (E_RNA) where: Base-Base interactions energy: -1974.208 where: short stacking energy: -875.300 Base-Backbone interact. energy: 2.823 local terms energy: -935.433827 where: bonds (distance) C4'-P energy: -163.661 bonds (distance) P-C4' energy: -167.681 flat angles C4'-P-C4' energy: -210.029 flat angles P-C4'-P energy: -125.462 tors. eta vs tors. theta energy: -268.600 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2778.096488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.096488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.702739 (E_RNA) where: Base-Base interactions energy: -1935.102 where: short stacking energy: -819.195 Base-Backbone interact. energy: 3.609 local terms energy: -856.210321 where: bonds (distance) C4'-P energy: -148.392 bonds (distance) P-C4' energy: -161.870 flat angles C4'-P-C4' energy: -180.758 flat angles P-C4'-P energy: -120.831 tors. eta vs tors. theta energy: -244.359 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2705.640525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.640525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.645053 (E_RNA) where: Base-Base interactions energy: -1868.541 where: short stacking energy: -793.839 Base-Backbone interact. energy: 3.864 local terms energy: -842.968455 where: bonds (distance) C4'-P energy: -158.195 bonds (distance) P-C4' energy: -160.054 flat angles C4'-P-C4' energy: -181.600 flat angles P-C4'-P energy: -104.313 tors. eta vs tors. theta energy: -238.807 Dist. restrs. and SS energy: 2.005 (S_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: 191 Temperature: 1.100000 Total energy: -2468.764242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.764242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.259859 (E_RNA) where: Base-Base interactions energy: -1661.138 where: short stacking energy: -718.516 Base-Backbone interact. energy: -3.997 local terms energy: -807.125125 where: bonds (distance) C4'-P energy: -146.208 bonds (distance) P-C4' energy: -161.097 flat angles C4'-P-C4' energy: -178.321 flat angles P-C4'-P energy: -114.891 tors. eta vs tors. theta energy: -206.609 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2501.609674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.609674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.632207 (E_RNA) where: Base-Base interactions energy: -1721.384 where: short stacking energy: -751.823 Base-Backbone interact. energy: 4.327 local terms energy: -790.574566 where: bonds (distance) C4'-P energy: -156.092 bonds (distance) P-C4' energy: -133.722 flat angles C4'-P-C4' energy: -173.173 flat angles P-C4'-P energy: -101.755 tors. eta vs tors. theta energy: -225.833 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2351.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.986889 (E_RNA) where: Base-Base interactions energy: -1627.666 where: short stacking energy: -683.447 Base-Backbone interact. energy: -2.033 local terms energy: -726.287986 where: bonds (distance) C4'-P energy: -132.965 bonds (distance) P-C4' energy: -140.904 flat angles C4'-P-C4' energy: -177.556 flat angles P-C4'-P energy: -89.844 tors. eta vs tors. theta energy: -185.019 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2112.212556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.212556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.306722 (E_RNA) where: Base-Base interactions energy: -1419.234 where: short stacking energy: -584.821 Base-Backbone interact. energy: -2.203 local terms energy: -699.869913 where: bonds (distance) C4'-P energy: -126.430 bonds (distance) P-C4' energy: -144.697 flat angles C4'-P-C4' energy: -166.669 flat angles P-C4'-P energy: -94.475 tors. eta vs tors. theta energy: -167.599 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2077.312409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.312409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.781279 (E_RNA) where: Base-Base interactions energy: -1426.297 where: short stacking energy: -590.976 Base-Backbone interact. energy: -1.781 local terms energy: -660.703229 where: bonds (distance) C4'-P energy: -137.262 bonds (distance) P-C4' energy: -124.563 flat angles C4'-P-C4' energy: -143.255 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -165.946 Dist. restrs. and SS energy: 11.469 (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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -2005.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.486958 (E_RNA) where: Base-Base interactions energy: -1379.934 where: short stacking energy: -560.655 Base-Backbone interact. energy: 3.409 local terms energy: -636.961151 where: bonds (distance) C4'-P energy: -131.259 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -140.764 flat angles P-C4'-P energy: -82.265 tors. eta vs tors. theta energy: -144.492 Dist. restrs. and SS energy: 7.625 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -3020.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.493067 (E_RNA) where: Base-Base interactions energy: -2082.677 where: short stacking energy: -902.388 Base-Backbone interact. energy: -2.720 local terms energy: -942.096252 where: bonds (distance) C4'-P energy: -161.664 bonds (distance) P-C4' energy: -172.810 flat angles C4'-P-C4' energy: -200.344 flat angles P-C4'-P energy: -136.684 tors. eta vs tors. theta energy: -270.594 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2901.955481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.955481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.503020 (E_RNA) where: Base-Base interactions energy: -1981.186 where: short stacking energy: -863.362 Base-Backbone interact. energy: -3.033 local terms energy: -920.284117 where: bonds (distance) C4'-P energy: -162.017 bonds (distance) P-C4' energy: -164.499 flat angles C4'-P-C4' energy: -200.736 flat angles P-C4'-P energy: -133.944 tors. eta vs tors. theta energy: -259.088 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2788.640596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.640596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.226156 (E_RNA) where: Base-Base interactions energy: -1929.007 where: short stacking energy: -857.562 Base-Backbone interact. energy: -0.744 local terms energy: -864.475532 where: bonds (distance) C4'-P energy: -156.709 bonds (distance) P-C4' energy: -140.109 flat angles C4'-P-C4' energy: -204.048 flat angles P-C4'-P energy: -118.574 tors. eta vs tors. theta energy: -245.035 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2726.172128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.172128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.415691 (E_RNA) where: Base-Base interactions energy: -1879.433 where: short stacking energy: -811.138 Base-Backbone interact. energy: -1.684 local terms energy: -847.298581 where: bonds (distance) C4'-P energy: -149.280 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -191.310 flat angles P-C4'-P energy: -124.506 tors. eta vs tors. theta energy: -238.956 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2532.490265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.490265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.308620 (E_RNA) where: Base-Base interactions energy: -1740.813 where: short stacking energy: -752.785 Base-Backbone interact. energy: -2.620 local terms energy: -793.875465 where: bonds (distance) C4'-P energy: -141.030 bonds (distance) P-C4' energy: -157.126 flat angles C4'-P-C4' energy: -165.663 flat angles P-C4'-P energy: -111.803 tors. eta vs tors. theta energy: -218.253 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2415.470062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.470062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.178264 (E_RNA) where: Base-Base interactions energy: -1624.505 where: short stacking energy: -674.820 Base-Backbone interact. energy: 1.827 local terms energy: -796.499817 where: bonds (distance) C4'-P energy: -162.282 bonds (distance) P-C4' energy: -134.026 flat angles C4'-P-C4' energy: -188.602 flat angles P-C4'-P energy: -112.194 tors. eta vs tors. theta energy: -199.396 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2294.969527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.969527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.417338 (E_RNA) where: Base-Base interactions energy: -1614.854 where: short stacking energy: -683.163 Base-Backbone interact. energy: -3.048 local terms energy: -681.515153 where: bonds (distance) C4'-P energy: -125.016 bonds (distance) P-C4' energy: -150.720 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -80.508 tors. eta vs tors. theta energy: -176.719 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2158.722432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.722432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.649958 (E_RNA) where: Base-Base interactions energy: -1517.528 where: short stacking energy: -610.560 Base-Backbone interact. energy: -2.124 local terms energy: -646.997695 where: bonds (distance) C4'-P energy: -132.528 bonds (distance) P-C4' energy: -143.036 flat angles C4'-P-C4' energy: -145.723 flat angles P-C4'-P energy: -91.137 tors. eta vs tors. theta energy: -134.574 Dist. restrs. and SS energy: 7.928 (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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2060.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.007195 (E_RNA) where: Base-Base interactions energy: -1419.769 where: short stacking energy: -596.028 Base-Backbone interact. energy: 0.325 local terms energy: -652.562860 where: bonds (distance) C4'-P energy: -142.026 bonds (distance) P-C4' energy: -134.211 flat angles C4'-P-C4' energy: -143.215 flat angles P-C4'-P energy: -81.494 tors. eta vs tors. theta energy: -151.617 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1984.349026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.349026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.491537 (E_RNA) where: Base-Base interactions energy: -1373.302 where: short stacking energy: -560.223 Base-Backbone interact. energy: 0.333 local terms energy: -621.522523 where: bonds (distance) C4'-P energy: -135.441 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -137.008 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -153.974 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -3009.278082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.278082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.718615 (E_RNA) where: Base-Base interactions energy: -2076.981 where: short stacking energy: -892.017 Base-Backbone interact. energy: -1.967 local terms energy: -935.771061 where: bonds (distance) C4'-P energy: -173.332 bonds (distance) P-C4' energy: -178.790 flat angles C4'-P-C4' energy: -196.118 flat angles P-C4'-P energy: -121.525 tors. eta vs tors. theta energy: -266.006 Dist. restrs. and SS energy: 5.441 (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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2886.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.666512 (E_RNA) where: Base-Base interactions energy: -1955.072 where: short stacking energy: -848.688 Base-Backbone interact. energy: -2.377 local terms energy: -936.217096 where: bonds (distance) C4'-P energy: -161.523 bonds (distance) P-C4' energy: -186.188 flat angles C4'-P-C4' energy: -190.683 flat angles P-C4'-P energy: -138.978 tors. eta vs tors. theta energy: -258.844 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2777.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.325648 (E_RNA) where: Base-Base interactions energy: -1924.448 where: short stacking energy: -813.028 Base-Backbone interact. energy: -0.786 local terms energy: -859.091287 where: bonds (distance) C4'-P energy: -146.599 bonds (distance) P-C4' energy: -173.228 flat angles C4'-P-C4' energy: -177.054 flat angles P-C4'-P energy: -127.484 tors. eta vs tors. theta energy: -234.726 Dist. restrs. and SS energy: 7.032 (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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2712.051661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.051661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.233739 (E_RNA) where: Base-Base interactions energy: -1887.048 where: short stacking energy: -802.055 Base-Backbone interact. energy: -2.917 local terms energy: -828.268309 where: bonds (distance) C4'-P energy: -144.486 bonds (distance) P-C4' energy: -159.522 flat angles C4'-P-C4' energy: -170.946 flat angles P-C4'-P energy: -112.158 tors. eta vs tors. theta energy: -241.156 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2552.221024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.287523 (E_RNA) where: Base-Base interactions energy: -1724.639 where: short stacking energy: -754.365 Base-Backbone interact. energy: -0.973 local terms energy: -829.675465 where: bonds (distance) C4'-P energy: -146.406 bonds (distance) P-C4' energy: -153.389 flat angles C4'-P-C4' energy: -185.811 flat angles P-C4'-P energy: -115.821 tors. eta vs tors. theta energy: -228.249 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2372.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.109350 (E_RNA) where: Base-Base interactions energy: -1625.118 where: short stacking energy: -684.489 Base-Backbone interact. energy: -2.452 local terms energy: -749.538999 where: bonds (distance) C4'-P energy: -143.743 bonds (distance) P-C4' energy: -148.559 flat angles C4'-P-C4' energy: -170.872 flat angles P-C4'-P energy: -109.746 tors. eta vs tors. theta energy: -176.619 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2274.621364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.621364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.686056 (E_RNA) where: Base-Base interactions energy: -1526.150 where: short stacking energy: -627.975 Base-Backbone interact. energy: -1.031 local terms energy: -754.505797 where: bonds (distance) C4'-P energy: -146.307 bonds (distance) P-C4' energy: -154.826 flat angles C4'-P-C4' energy: -178.516 flat angles P-C4'-P energy: -95.051 tors. eta vs tors. theta energy: -179.805 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2093.756094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.756094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.771659 (E_RNA) where: Base-Base interactions energy: -1415.846 where: short stacking energy: -569.970 Base-Backbone interact. energy: -1.989 local terms energy: -681.936655 where: bonds (distance) C4'-P energy: -138.632 bonds (distance) P-C4' energy: -147.314 flat angles C4'-P-C4' energy: -161.378 flat angles P-C4'-P energy: -90.268 tors. eta vs tors. theta energy: -144.344 Dist. restrs. and SS energy: 6.016 (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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2166.561688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.785996 (E_RNA) where: Base-Base interactions energy: -1447.723 where: short stacking energy: -591.117 Base-Backbone interact. energy: -0.149 local terms energy: -723.914348 where: bonds (distance) C4'-P energy: -161.603 bonds (distance) P-C4' energy: -149.301 flat angles C4'-P-C4' energy: -165.834 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -159.579 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1987.738890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.738890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.529050 (E_RNA) where: Base-Base interactions energy: -1374.092 where: short stacking energy: -523.235 Base-Backbone interact. energy: 3.794 local terms energy: -628.231566 where: bonds (distance) C4'-P energy: -136.693 bonds (distance) P-C4' energy: -132.980 flat angles C4'-P-C4' energy: -144.927 flat angles P-C4'-P energy: -88.839 tors. eta vs tors. theta energy: -124.793 Dist. restrs. and SS energy: 10.790 (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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -3011.361565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.361565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.739790 (E_RNA) where: Base-Base interactions energy: -2069.067 where: short stacking energy: -885.617 Base-Backbone interact. energy: -5.928 local terms energy: -942.744749 where: bonds (distance) C4'-P energy: -186.346 bonds (distance) P-C4' energy: -179.356 flat angles C4'-P-C4' energy: -189.387 flat angles P-C4'-P energy: -123.192 tors. eta vs tors. theta energy: -264.465 Dist. restrs. and SS energy: 6.378 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2897.057773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.057773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.543352 (E_RNA) where: Base-Base interactions energy: -1988.628 where: short stacking energy: -879.069 Base-Backbone interact. energy: -3.278 local terms energy: -911.637108 where: bonds (distance) C4'-P energy: -144.867 bonds (distance) P-C4' energy: -165.375 flat angles C4'-P-C4' energy: -199.269 flat angles P-C4'-P energy: -133.734 tors. eta vs tors. theta energy: -268.392 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2802.223147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.223147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.242931 (E_RNA) where: Base-Base interactions energy: -1927.102 where: short stacking energy: -824.640 Base-Backbone interact. energy: -3.883 local terms energy: -877.257572 where: bonds (distance) C4'-P energy: -149.222 bonds (distance) P-C4' energy: -172.805 flat angles C4'-P-C4' energy: -175.789 flat angles P-C4'-P energy: -131.149 tors. eta vs tors. theta energy: -248.293 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2693.273359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.273359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.370406 (E_RNA) where: Base-Base interactions energy: -1877.369 where: short stacking energy: -800.099 Base-Backbone interact. energy: -2.166 local terms energy: -818.834763 where: bonds (distance) C4'-P energy: -158.709 bonds (distance) P-C4' energy: -150.031 flat angles C4'-P-C4' energy: -181.955 flat angles P-C4'-P energy: -96.936 tors. eta vs tors. theta energy: -231.205 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2566.295476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.295476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.254911 (E_RNA) where: Base-Base interactions energy: -1730.001 where: short stacking energy: -738.489 Base-Backbone interact. energy: -2.834 local terms energy: -837.420263 where: bonds (distance) C4'-P energy: -154.603 bonds (distance) P-C4' energy: -160.940 flat angles C4'-P-C4' energy: -170.205 flat angles P-C4'-P energy: -128.512 tors. eta vs tors. theta energy: -223.160 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2392.082950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.082950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.867735 (E_RNA) where: Base-Base interactions energy: -1622.918 where: short stacking energy: -695.923 Base-Backbone interact. energy: 3.063 local terms energy: -777.012704 where: bonds (distance) C4'-P energy: -151.386 bonds (distance) P-C4' energy: -140.099 flat angles C4'-P-C4' energy: -168.834 flat angles P-C4'-P energy: -106.440 tors. eta vs tors. theta energy: -210.254 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2248.686636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.686636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.810639 (E_RNA) where: Base-Base interactions energy: -1544.289 where: short stacking energy: -648.780 Base-Backbone interact. energy: -2.155 local terms energy: -708.365997 where: bonds (distance) C4'-P energy: -128.256 bonds (distance) P-C4' energy: -152.521 flat angles C4'-P-C4' energy: -146.193 flat angles P-C4'-P energy: -94.010 tors. eta vs tors. theta energy: -187.386 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2133.593803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.593803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.998265 (E_RNA) where: Base-Base interactions energy: -1463.494 where: short stacking energy: -595.699 Base-Backbone interact. energy: -2.193 local terms energy: -680.311073 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -123.026 flat angles C4'-P-C4' energy: -165.889 flat angles P-C4'-P energy: -89.486 tors. eta vs tors. theta energy: -163.229 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2037.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.086721 (E_RNA) where: Base-Base interactions energy: -1415.840 where: short stacking energy: -591.013 Base-Backbone interact. energy: -2.858 local terms energy: -627.389056 where: bonds (distance) C4'-P energy: -141.985 bonds (distance) P-C4' energy: -113.273 flat angles C4'-P-C4' energy: -140.854 flat angles P-C4'-P energy: -99.147 tors. eta vs tors. theta energy: -132.130 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -2055.027090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.027090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.022874 (E_RNA) where: Base-Base interactions energy: -1428.916 where: short stacking energy: -579.722 Base-Backbone interact. energy: -0.897 local terms energy: -631.209727 where: bonds (distance) C4'-P energy: -137.538 bonds (distance) P-C4' energy: -130.964 flat angles C4'-P-C4' energy: -146.745 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -140.888 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2998.127714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.127714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.029795 (E_RNA) where: Base-Base interactions energy: -2045.015 where: short stacking energy: -874.011 Base-Backbone interact. energy: -4.871 local terms energy: -955.143865 where: bonds (distance) C4'-P energy: -183.499 bonds (distance) P-C4' energy: -171.319 flat angles C4'-P-C4' energy: -200.111 flat angles P-C4'-P energy: -143.129 tors. eta vs tors. theta energy: -257.086 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2895.881143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.881143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.786318 (E_RNA) where: Base-Base interactions energy: -1976.623 where: short stacking energy: -848.911 Base-Backbone interact. energy: -1.134 local terms energy: -929.028980 where: bonds (distance) C4'-P energy: -152.637 bonds (distance) P-C4' energy: -175.324 flat angles C4'-P-C4' energy: -199.088 flat angles P-C4'-P energy: -142.978 tors. eta vs tors. theta energy: -259.002 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2773.786449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.786449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.792640 (E_RNA) where: Base-Base interactions energy: -1893.106 where: short stacking energy: -834.569 Base-Backbone interact. energy: -2.624 local terms energy: -884.062622 where: bonds (distance) C4'-P energy: -163.164 bonds (distance) P-C4' energy: -172.035 flat angles C4'-P-C4' energy: -186.883 flat angles P-C4'-P energy: -110.844 tors. eta vs tors. theta energy: -251.136 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2728.552628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.552628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.214911 (E_RNA) where: Base-Base interactions energy: -1875.982 where: short stacking energy: -797.107 Base-Backbone interact. energy: 0.937 local terms energy: -857.169362 where: bonds (distance) C4'-P energy: -141.959 bonds (distance) P-C4' energy: -161.551 flat angles C4'-P-C4' energy: -189.465 flat angles P-C4'-P energy: -115.679 tors. eta vs tors. theta energy: -248.516 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2509.387795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.387795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.244255 (E_RNA) where: Base-Base interactions energy: -1708.015 where: short stacking energy: -765.806 Base-Backbone interact. energy: -4.134 local terms energy: -801.095118 where: bonds (distance) C4'-P energy: -135.496 bonds (distance) P-C4' energy: -149.031 flat angles C4'-P-C4' energy: -183.110 flat angles P-C4'-P energy: -112.125 tors. eta vs tors. theta energy: -221.333 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2314.641518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.641518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.437878 (E_RNA) where: Base-Base interactions energy: -1582.582 where: short stacking energy: -652.586 Base-Backbone interact. energy: -3.604 local terms energy: -735.252153 where: bonds (distance) C4'-P energy: -146.857 bonds (distance) P-C4' energy: -147.012 flat angles C4'-P-C4' energy: -162.112 flat angles P-C4'-P energy: -93.482 tors. eta vs tors. theta energy: -185.789 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2285.196020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.196020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.092102 (E_RNA) where: Base-Base interactions energy: -1539.761 where: short stacking energy: -663.835 Base-Backbone interact. energy: -0.327 local terms energy: -748.004420 where: bonds (distance) C4'-P energy: -163.325 bonds (distance) P-C4' energy: -151.307 flat angles C4'-P-C4' energy: -150.851 flat angles P-C4'-P energy: -105.582 tors. eta vs tors. theta energy: -176.940 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2222.544392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.544392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.669431 (E_RNA) where: Base-Base interactions energy: -1554.399 where: short stacking energy: -639.683 Base-Backbone interact. energy: 0.741 local terms energy: -671.010884 where: bonds (distance) C4'-P energy: -112.517 bonds (distance) P-C4' energy: -162.638 flat angles C4'-P-C4' energy: -130.687 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -164.807 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -2071.410554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.410554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.146898 (E_RNA) where: Base-Base interactions energy: -1400.128 where: short stacking energy: -587.340 Base-Backbone interact. energy: -4.227 local terms energy: -673.791513 where: bonds (distance) C4'-P energy: -125.793 bonds (distance) P-C4' energy: -146.729 flat angles C4'-P-C4' energy: -172.801 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -156.675 Dist. restrs. and SS energy: 6.736 (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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2018.193407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.193407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.594437 (E_RNA) where: Base-Base interactions energy: -1397.344 where: short stacking energy: -563.259 Base-Backbone interact. energy: 13.079 local terms energy: -639.328625 where: bonds (distance) C4'-P energy: -124.019 bonds (distance) P-C4' energy: -136.006 flat angles C4'-P-C4' energy: -134.747 flat angles P-C4'-P energy: -94.942 tors. eta vs tors. theta energy: -149.614 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3010.392266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.392266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.036767 (E_RNA) where: Base-Base interactions energy: -2070.070 where: short stacking energy: -915.889 Base-Backbone interact. energy: -4.079 local terms energy: -940.887770 where: bonds (distance) C4'-P energy: -159.721 bonds (distance) P-C4' energy: -178.467 flat angles C4'-P-C4' energy: -198.528 flat angles P-C4'-P energy: -134.217 tors. eta vs tors. theta energy: -269.954 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2902.974263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.974263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.525143 (E_RNA) where: Base-Base interactions energy: -1975.806 where: short stacking energy: -874.533 Base-Backbone interact. energy: -1.249 local terms energy: -934.469895 where: bonds (distance) C4'-P energy: -172.170 bonds (distance) P-C4' energy: -172.775 flat angles C4'-P-C4' energy: -179.098 flat angles P-C4'-P energy: -140.986 tors. eta vs tors. theta energy: -269.440 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2793.878046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.878046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.006165 (E_RNA) where: Base-Base interactions energy: -1936.107 where: short stacking energy: -818.595 Base-Backbone interact. energy: -4.665 local terms energy: -859.234743 where: bonds (distance) C4'-P energy: -138.575 bonds (distance) P-C4' energy: -166.192 flat angles C4'-P-C4' energy: -197.455 flat angles P-C4'-P energy: -119.657 tors. eta vs tors. theta energy: -237.355 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2747.403644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.403644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.089765 (E_RNA) where: Base-Base interactions energy: -1882.067 where: short stacking energy: -817.767 Base-Backbone interact. energy: -4.141 local terms energy: -863.881751 where: bonds (distance) C4'-P energy: -143.684 bonds (distance) P-C4' energy: -176.274 flat angles C4'-P-C4' energy: -185.401 flat angles P-C4'-P energy: -120.323 tors. eta vs tors. theta energy: -238.199 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2513.561372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.561372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.064015 (E_RNA) where: Base-Base interactions energy: -1709.842 where: short stacking energy: -712.431 Base-Backbone interact. energy: -3.194 local terms energy: -803.027757 where: bonds (distance) C4'-P energy: -138.706 bonds (distance) P-C4' energy: -157.407 flat angles C4'-P-C4' energy: -174.187 flat angles P-C4'-P energy: -117.063 tors. eta vs tors. theta energy: -215.666 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2335.224448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.224448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.742124 (E_RNA) where: Base-Base interactions energy: -1580.613 where: short stacking energy: -655.804 Base-Backbone interact. energy: -2.544 local terms energy: -753.585803 where: bonds (distance) C4'-P energy: -148.908 bonds (distance) P-C4' energy: -134.640 flat angles C4'-P-C4' energy: -169.090 flat angles P-C4'-P energy: -123.075 tors. eta vs tors. theta energy: -177.873 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2313.915239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.915239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.136831 (E_RNA) where: Base-Base interactions energy: -1565.483 where: short stacking energy: -669.250 Base-Backbone interact. energy: -0.914 local terms energy: -750.740224 where: bonds (distance) C4'-P energy: -152.848 bonds (distance) P-C4' energy: -156.347 flat angles C4'-P-C4' energy: -164.088 flat angles P-C4'-P energy: -93.576 tors. eta vs tors. theta energy: -183.882 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2225.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.326122 (E_RNA) where: Base-Base interactions energy: -1534.175 where: short stacking energy: -642.625 Base-Backbone interact. energy: -1.545 local terms energy: -692.606144 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -157.417 flat angles C4'-P-C4' energy: -141.111 flat angles P-C4'-P energy: -97.089 tors. eta vs tors. theta energy: -172.306 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -2044.838129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.838129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.998228 (E_RNA) where: Base-Base interactions energy: -1430.589 where: short stacking energy: -571.641 Base-Backbone interact. energy: -2.659 local terms energy: -623.749861 where: bonds (distance) C4'-P energy: -146.326 bonds (distance) P-C4' energy: -123.150 flat angles C4'-P-C4' energy: -136.325 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -146.649 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2028.787911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.787911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.861262 (E_RNA) where: Base-Base interactions energy: -1381.724 where: short stacking energy: -553.993 Base-Backbone interact. energy: -0.401 local terms energy: -650.736277 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -147.042 flat angles C4'-P-C4' energy: -145.108 flat angles P-C4'-P energy: -100.289 tors. eta vs tors. theta energy: -137.991 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -3025.091251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.091251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.718634 (E_RNA) where: Base-Base interactions energy: -2083.623 where: short stacking energy: -882.192 Base-Backbone interact. energy: -3.933 local terms energy: -943.162420 where: bonds (distance) C4'-P energy: -151.083 bonds (distance) P-C4' energy: -190.180 flat angles C4'-P-C4' energy: -202.078 flat angles P-C4'-P energy: -127.853 tors. eta vs tors. theta energy: -271.969 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2897.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.410881 (E_RNA) where: Base-Base interactions energy: -1972.484 where: short stacking energy: -910.820 Base-Backbone interact. energy: -4.274 local terms energy: -926.653594 where: bonds (distance) C4'-P energy: -174.103 bonds (distance) P-C4' energy: -158.162 flat angles C4'-P-C4' energy: -198.330 flat angles P-C4'-P energy: -124.480 tors. eta vs tors. theta energy: -271.579 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2761.718691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.718691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.616392 (E_RNA) where: Base-Base interactions energy: -1932.764 where: short stacking energy: -832.611 Base-Backbone interact. energy: -1.476 local terms energy: -835.376136 where: bonds (distance) C4'-P energy: -157.374 bonds (distance) P-C4' energy: -133.023 flat angles C4'-P-C4' energy: -186.148 flat angles P-C4'-P energy: -121.663 tors. eta vs tors. theta energy: -237.168 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2714.379883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.203088 (E_RNA) where: Base-Base interactions energy: -1889.138 where: short stacking energy: -794.876 Base-Backbone interact. energy: -2.986 local terms energy: -825.079479 where: bonds (distance) C4'-P energy: -158.667 bonds (distance) P-C4' energy: -143.831 flat angles C4'-P-C4' energy: -175.526 flat angles P-C4'-P energy: -110.530 tors. eta vs tors. theta energy: -236.526 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2494.265418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.265418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.337123 (E_RNA) where: Base-Base interactions energy: -1737.061 where: short stacking energy: -722.612 Base-Backbone interact. energy: -3.492 local terms energy: -757.784426 where: bonds (distance) C4'-P energy: -146.814 bonds (distance) P-C4' energy: -149.124 flat angles C4'-P-C4' energy: -150.651 flat angles P-C4'-P energy: -85.371 tors. eta vs tors. theta energy: -225.824 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2411.208302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.208302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.744637 (E_RNA) where: Base-Base interactions energy: -1619.876 where: short stacking energy: -716.892 Base-Backbone interact. energy: -0.600 local terms energy: -799.268487 where: bonds (distance) C4'-P energy: -157.429 bonds (distance) P-C4' energy: -166.472 flat angles C4'-P-C4' energy: -164.354 flat angles P-C4'-P energy: -101.013 tors. eta vs tors. theta energy: -209.999 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2317.339884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.339884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.719348 (E_RNA) where: Base-Base interactions energy: -1569.162 where: short stacking energy: -682.003 Base-Backbone interact. energy: 1.187 local terms energy: -751.744333 where: bonds (distance) C4'-P energy: -146.012 bonds (distance) P-C4' energy: -158.170 flat angles C4'-P-C4' energy: -158.671 flat angles P-C4'-P energy: -96.636 tors. eta vs tors. theta energy: -192.255 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2178.013524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.013524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.090017 (E_RNA) where: Base-Base interactions energy: -1520.583 where: short stacking energy: -638.801 Base-Backbone interact. energy: -1.330 local terms energy: -660.177022 where: bonds (distance) C4'-P energy: -134.780 bonds (distance) P-C4' energy: -123.735 flat angles C4'-P-C4' energy: -151.763 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -178.040 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2065.896671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.896671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.869759 (E_RNA) where: Base-Base interactions energy: -1404.881 where: short stacking energy: -555.531 Base-Backbone interact. energy: 1.802 local terms energy: -667.790076 where: bonds (distance) C4'-P energy: -122.952 bonds (distance) P-C4' energy: -142.023 flat angles C4'-P-C4' energy: -163.530 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -148.317 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1949.675195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.675195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.342806 (E_RNA) where: Base-Base interactions energy: -1345.960 where: short stacking energy: -531.203 Base-Backbone interact. energy: 7.262 local terms energy: -626.644574 where: bonds (distance) C4'-P energy: -142.581 bonds (distance) P-C4' energy: -130.366 flat angles C4'-P-C4' energy: -143.626 flat angles P-C4'-P energy: -75.961 tors. eta vs tors. theta energy: -134.110 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -3043.393530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.393530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.109594 (E_RNA) where: Base-Base interactions energy: -2068.983 where: short stacking energy: -893.446 Base-Backbone interact. energy: -2.367 local terms energy: -976.759816 where: bonds (distance) C4'-P energy: -164.365 bonds (distance) P-C4' energy: -193.988 flat angles C4'-P-C4' energy: -209.798 flat angles P-C4'-P energy: -138.904 tors. eta vs tors. theta energy: -269.704 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2941.351844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.351844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.822437 (E_RNA) where: Base-Base interactions energy: -2002.488 where: short stacking energy: -892.660 Base-Backbone interact. energy: 2.557 local terms energy: -946.891375 where: bonds (distance) C4'-P energy: -179.716 bonds (distance) P-C4' energy: -172.562 flat angles C4'-P-C4' energy: -206.249 flat angles P-C4'-P energy: -125.777 tors. eta vs tors. theta energy: -262.587 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2786.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.708177 (E_RNA) where: Base-Base interactions energy: -1921.917 where: short stacking energy: -822.854 Base-Backbone interact. energy: -2.110 local terms energy: -867.680607 where: bonds (distance) C4'-P energy: -149.811 bonds (distance) P-C4' energy: -158.129 flat angles C4'-P-C4' energy: -184.216 flat angles P-C4'-P energy: -131.501 tors. eta vs tors. theta energy: -244.023 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2676.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.534537 (E_RNA) where: Base-Base interactions energy: -1864.199 where: short stacking energy: -800.125 Base-Backbone interact. energy: -4.347 local terms energy: -812.989113 where: bonds (distance) C4'-P energy: -140.196 bonds (distance) P-C4' energy: -146.076 flat angles C4'-P-C4' energy: -177.309 flat angles P-C4'-P energy: -116.550 tors. eta vs tors. theta energy: -232.858 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2504.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.819490 (E_RNA) where: Base-Base interactions energy: -1715.220 where: short stacking energy: -725.311 Base-Backbone interact. energy: -5.894 local terms energy: -786.705693 where: bonds (distance) C4'-P energy: -153.937 bonds (distance) P-C4' energy: -134.570 flat angles C4'-P-C4' energy: -184.487 flat angles P-C4'-P energy: -111.934 tors. eta vs tors. theta energy: -201.778 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2352.320251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.320251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.699249 (E_RNA) where: Base-Base interactions energy: -1621.046 where: short stacking energy: -679.564 Base-Backbone interact. energy: 0.961 local terms energy: -736.613742 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -131.830 flat angles C4'-P-C4' energy: -168.395 flat angles P-C4'-P energy: -116.481 tors. eta vs tors. theta energy: -181.515 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2327.326308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.326308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.147915 (E_RNA) where: Base-Base interactions energy: -1614.067 where: short stacking energy: -687.147 Base-Backbone interact. energy: -4.708 local terms energy: -712.373558 where: bonds (distance) C4'-P energy: -135.440 bonds (distance) P-C4' energy: -127.588 flat angles C4'-P-C4' energy: -150.311 flat angles P-C4'-P energy: -113.101 tors. eta vs tors. theta energy: -185.933 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2122.454754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.454754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.280652 (E_RNA) where: Base-Base interactions energy: -1447.045 where: short stacking energy: -576.038 Base-Backbone interact. energy: -1.456 local terms energy: -681.780051 where: bonds (distance) C4'-P energy: -140.611 bonds (distance) P-C4' energy: -115.925 flat angles C4'-P-C4' energy: -157.006 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -164.805 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2105.478632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.050599 (E_RNA) where: Base-Base interactions energy: -1443.615 where: short stacking energy: -573.987 Base-Backbone interact. energy: -4.793 local terms energy: -663.641981 where: bonds (distance) C4'-P energy: -117.087 bonds (distance) P-C4' energy: -134.262 flat angles C4'-P-C4' energy: -155.054 flat angles P-C4'-P energy: -97.029 tors. eta vs tors. theta energy: -160.211 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1950.425468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.425468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.965914 (E_RNA) where: Base-Base interactions energy: -1368.766 where: short stacking energy: -546.429 Base-Backbone interact. energy: 2.049 local terms energy: -592.248447 where: bonds (distance) C4'-P energy: -145.067 bonds (distance) P-C4' energy: -123.620 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -138.645 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -3026.858415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.858415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.782156 (E_RNA) where: Base-Base interactions energy: -2089.134 where: short stacking energy: -896.552 Base-Backbone interact. energy: -3.743 local terms energy: -937.904831 where: bonds (distance) C4'-P energy: -163.604 bonds (distance) P-C4' energy: -187.296 flat angles C4'-P-C4' energy: -191.244 flat angles P-C4'-P energy: -126.167 tors. eta vs tors. theta energy: -269.594 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2893.210548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.210548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.581190 (E_RNA) where: Base-Base interactions energy: -2009.296 where: short stacking energy: -861.906 Base-Backbone interact. energy: 3.706 local terms energy: -896.991520 where: bonds (distance) C4'-P energy: -159.814 bonds (distance) P-C4' energy: -164.159 flat angles C4'-P-C4' energy: -195.140 flat angles P-C4'-P energy: -129.010 tors. eta vs tors. theta energy: -248.869 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2806.027860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.027860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.507555 (E_RNA) where: Base-Base interactions energy: -1921.107 where: short stacking energy: -840.396 Base-Backbone interact. energy: 0.228 local terms energy: -890.629241 where: bonds (distance) C4'-P energy: -155.402 bonds (distance) P-C4' energy: -171.641 flat angles C4'-P-C4' energy: -204.394 flat angles P-C4'-P energy: -111.600 tors. eta vs tors. theta energy: -247.593 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2683.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.247885 (E_RNA) where: Base-Base interactions energy: -1874.132 where: short stacking energy: -813.196 Base-Backbone interact. energy: -0.065 local terms energy: -813.050794 where: bonds (distance) C4'-P energy: -132.351 bonds (distance) P-C4' energy: -143.375 flat angles C4'-P-C4' energy: -182.630 flat angles P-C4'-P energy: -126.883 tors. eta vs tors. theta energy: -227.812 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: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2545.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.661934 (E_RNA) where: Base-Base interactions energy: -1738.826 where: short stacking energy: -730.408 Base-Backbone interact. energy: -1.311 local terms energy: -809.525147 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -142.361 flat angles C4'-P-C4' energy: -189.923 flat angles P-C4'-P energy: -124.535 tors. eta vs tors. theta energy: -225.772 Dist. restrs. and SS energy: 3.756 (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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2391.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.186690 (E_RNA) where: Base-Base interactions energy: -1644.043 where: short stacking energy: -721.842 Base-Backbone interact. energy: -1.138 local terms energy: -751.005118 where: bonds (distance) C4'-P energy: -136.301 bonds (distance) P-C4' energy: -147.872 flat angles C4'-P-C4' energy: -155.446 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -209.593 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2323.694406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.694406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.797416 (E_RNA) where: Base-Base interactions energy: -1575.733 where: short stacking energy: -663.567 Base-Backbone interact. energy: -3.781 local terms energy: -752.283967 where: bonds (distance) C4'-P energy: -127.137 bonds (distance) P-C4' energy: -142.870 flat angles C4'-P-C4' energy: -166.705 flat angles P-C4'-P energy: -109.414 tors. eta vs tors. theta energy: -206.159 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2144.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.614448 (E_RNA) where: Base-Base interactions energy: -1450.931 where: short stacking energy: -607.963 Base-Backbone interact. energy: 5.617 local terms energy: -703.300745 where: bonds (distance) C4'-P energy: -121.212 bonds (distance) P-C4' energy: -142.012 flat angles C4'-P-C4' energy: -160.167 flat angles P-C4'-P energy: -101.820 tors. eta vs tors. theta energy: -178.090 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2090.496637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.496637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.517402 (E_RNA) where: Base-Base interactions energy: -1436.829 where: short stacking energy: -622.287 Base-Backbone interact. energy: -0.012 local terms energy: -663.676369 where: bonds (distance) C4'-P energy: -120.537 bonds (distance) P-C4' energy: -156.068 flat angles C4'-P-C4' energy: -145.652 flat angles P-C4'-P energy: -96.171 tors. eta vs tors. theta energy: -145.248 Dist. restrs. and SS energy: 10.021 (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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1987.173211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.173211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.016536 (E_RNA) where: Base-Base interactions energy: -1324.033 where: short stacking energy: -534.964 Base-Backbone interact. energy: 2.085 local terms energy: -673.068762 where: bonds (distance) C4'-P energy: -144.315 bonds (distance) P-C4' energy: -136.094 flat angles C4'-P-C4' energy: -147.234 flat angles P-C4'-P energy: -95.366 tors. eta vs tors. theta energy: -150.060 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -3038.688457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.688457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.250394 (E_RNA) where: Base-Base interactions energy: -2084.099 where: short stacking energy: -904.965 Base-Backbone interact. energy: -4.522 local terms energy: -953.629689 where: bonds (distance) C4'-P energy: -176.663 bonds (distance) P-C4' energy: -182.957 flat angles C4'-P-C4' energy: -191.717 flat angles P-C4'-P energy: -126.947 tors. eta vs tors. theta energy: -275.345 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2867.647957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.647957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.054169 (E_RNA) where: Base-Base interactions energy: -1965.407 where: short stacking energy: -870.643 Base-Backbone interact. energy: -6.494 local terms energy: -907.152908 where: bonds (distance) C4'-P energy: -164.382 bonds (distance) P-C4' energy: -164.754 flat angles C4'-P-C4' energy: -206.423 flat angles P-C4'-P energy: -109.262 tors. eta vs tors. theta energy: -262.332 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2784.798510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.798510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.959675 (E_RNA) where: Base-Base interactions energy: -1916.772 where: short stacking energy: -817.120 Base-Backbone interact. energy: -3.386 local terms energy: -867.801605 where: bonds (distance) C4'-P energy: -163.825 bonds (distance) P-C4' energy: -168.561 flat angles C4'-P-C4' energy: -183.937 flat angles P-C4'-P energy: -105.532 tors. eta vs tors. theta energy: -245.947 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2734.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.161479 (E_RNA) where: Base-Base interactions energy: -1884.105 where: short stacking energy: -780.969 Base-Backbone interact. energy: 1.368 local terms energy: -857.424517 where: bonds (distance) C4'-P energy: -134.103 bonds (distance) P-C4' energy: -170.239 flat angles C4'-P-C4' energy: -199.491 flat angles P-C4'-P energy: -127.344 tors. eta vs tors. theta energy: -226.248 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2569.872004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.872004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.439954 (E_RNA) where: Base-Base interactions energy: -1793.409 where: short stacking energy: -784.589 Base-Backbone interact. energy: -3.692 local terms energy: -775.339274 where: bonds (distance) C4'-P energy: -134.653 bonds (distance) P-C4' energy: -133.663 flat angles C4'-P-C4' energy: -178.286 flat angles P-C4'-P energy: -103.245 tors. eta vs tors. theta energy: -225.493 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2424.692709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.692709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.425879 (E_RNA) where: Base-Base interactions energy: -1661.783 where: short stacking energy: -727.939 Base-Backbone interact. energy: -1.222 local terms energy: -765.420832 where: bonds (distance) C4'-P energy: -141.985 bonds (distance) P-C4' energy: -142.306 flat angles C4'-P-C4' energy: -165.771 flat angles P-C4'-P energy: -110.981 tors. eta vs tors. theta energy: -204.378 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2282.260891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.260891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.135950 (E_RNA) where: Base-Base interactions energy: -1580.066 where: short stacking energy: -694.150 Base-Backbone interact. energy: -0.528 local terms energy: -710.542823 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -137.029 flat angles C4'-P-C4' energy: -157.308 flat angles P-C4'-P energy: -96.739 tors. eta vs tors. theta energy: -190.350 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2191.954680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.954680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.288660 (E_RNA) where: Base-Base interactions energy: -1520.510 where: short stacking energy: -594.599 Base-Backbone interact. energy: -2.036 local terms energy: -673.742585 where: bonds (distance) C4'-P energy: -142.485 bonds (distance) P-C4' energy: -135.785 flat angles C4'-P-C4' energy: -145.957 flat angles P-C4'-P energy: -86.993 tors. eta vs tors. theta energy: -162.523 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2046.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.514588 (E_RNA) where: Base-Base interactions energy: -1392.298 where: short stacking energy: -583.987 Base-Backbone interact. energy: -0.709 local terms energy: -659.507713 where: bonds (distance) C4'-P energy: -136.684 bonds (distance) P-C4' energy: -131.592 flat angles C4'-P-C4' energy: -148.099 flat angles P-C4'-P energy: -86.347 tors. eta vs tors. theta energy: -156.785 Dist. restrs. and SS energy: 5.824 (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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1980.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.071044 (E_RNA) where: Base-Base interactions energy: -1366.871 where: short stacking energy: -555.306 Base-Backbone interact. energy: -1.006 local terms energy: -623.193477 where: bonds (distance) C4'-P energy: -118.576 bonds (distance) P-C4' energy: -125.428 flat angles C4'-P-C4' energy: -144.771 flat angles P-C4'-P energy: -94.476 tors. eta vs tors. theta energy: -139.943 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -3022.043289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.043289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.211989 (E_RNA) where: Base-Base interactions energy: -2087.952 where: short stacking energy: -904.327 Base-Backbone interact. energy: -0.001 local terms energy: -937.258865 where: bonds (distance) C4'-P energy: -155.966 bonds (distance) P-C4' energy: -180.524 flat angles C4'-P-C4' energy: -201.619 flat angles P-C4'-P energy: -133.036 tors. eta vs tors. theta energy: -266.114 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2868.062592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.062592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.456282 (E_RNA) where: Base-Base interactions energy: -1969.718 where: short stacking energy: -859.681 Base-Backbone interact. energy: -2.839 local terms energy: -896.899612 where: bonds (distance) C4'-P energy: -178.237 bonds (distance) P-C4' energy: -154.600 flat angles C4'-P-C4' energy: -186.908 flat angles P-C4'-P energy: -115.492 tors. eta vs tors. theta energy: -261.661 Dist. restrs. and SS energy: 1.394 (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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2808.121496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.973225 (E_RNA) where: Base-Base interactions energy: -1919.455 where: short stacking energy: -852.567 Base-Backbone interact. energy: -2.629 local terms energy: -888.889315 where: bonds (distance) C4'-P energy: -159.400 bonds (distance) P-C4' energy: -171.468 flat angles C4'-P-C4' energy: -179.776 flat angles P-C4'-P energy: -134.292 tors. eta vs tors. theta energy: -243.953 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2715.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.077129 (E_RNA) where: Base-Base interactions energy: -1860.127 where: short stacking energy: -785.580 Base-Backbone interact. energy: -0.067 local terms energy: -864.883403 where: bonds (distance) C4'-P energy: -163.130 bonds (distance) P-C4' energy: -160.150 flat angles C4'-P-C4' energy: -183.764 flat angles P-C4'-P energy: -118.082 tors. eta vs tors. theta energy: -239.758 Dist. restrs. and SS energy: 9.191 (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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2577.177545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.177545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.797072 (E_RNA) where: Base-Base interactions energy: -1782.570 where: short stacking energy: -757.584 Base-Backbone interact. energy: 1.965 local terms energy: -801.192214 where: bonds (distance) C4'-P energy: -152.831 bonds (distance) P-C4' energy: -147.013 flat angles C4'-P-C4' energy: -174.076 flat angles P-C4'-P energy: -105.219 tors. eta vs tors. theta energy: -222.054 Dist. restrs. and SS energy: 4.620 (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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2457.127446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.127446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.587370 (E_RNA) where: Base-Base interactions energy: -1677.545 where: short stacking energy: -734.925 Base-Backbone interact. energy: -3.288 local terms energy: -778.754516 where: bonds (distance) C4'-P energy: -150.274 bonds (distance) P-C4' energy: -129.986 flat angles C4'-P-C4' energy: -178.998 flat angles P-C4'-P energy: -111.977 tors. eta vs tors. theta energy: -207.521 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2216.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.740025 (E_RNA) where: Base-Base interactions energy: -1514.472 where: short stacking energy: -651.384 Base-Backbone interact. energy: -2.299 local terms energy: -706.968316 where: bonds (distance) C4'-P energy: -138.361 bonds (distance) P-C4' energy: -133.346 flat angles C4'-P-C4' energy: -150.008 flat angles P-C4'-P energy: -111.353 tors. eta vs tors. theta energy: -173.901 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2229.720299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.084876 (E_RNA) where: Base-Base interactions energy: -1534.628 where: short stacking energy: -658.721 Base-Backbone interact. energy: -3.951 local terms energy: -694.506542 where: bonds (distance) C4'-P energy: -118.062 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -159.387 flat angles P-C4'-P energy: -94.494 tors. eta vs tors. theta energy: -176.625 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2050.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.558360 (E_RNA) where: Base-Base interactions energy: -1426.278 where: short stacking energy: -583.801 Base-Backbone interact. energy: 2.526 local terms energy: -631.807021 where: bonds (distance) C4'-P energy: -125.981 bonds (distance) P-C4' energy: -134.710 flat angles C4'-P-C4' energy: -142.377 flat angles P-C4'-P energy: -77.907 tors. eta vs tors. theta energy: -150.832 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1990.554437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.930979 (E_RNA) where: Base-Base interactions energy: -1403.836 where: short stacking energy: -569.601 Base-Backbone interact. energy: -3.336 local terms energy: -594.758603 where: bonds (distance) C4'-P energy: -106.241 bonds (distance) P-C4' energy: -118.497 flat angles C4'-P-C4' energy: -127.762 flat angles P-C4'-P energy: -98.424 tors. eta vs tors. theta energy: -143.834 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2981.517085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.517085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.136301 (E_RNA) where: Base-Base interactions energy: -2065.139 where: short stacking energy: -904.127 Base-Backbone interact. energy: 0.433 local terms energy: -920.429890 where: bonds (distance) C4'-P energy: -182.544 bonds (distance) P-C4' energy: -161.208 flat angles C4'-P-C4' energy: -197.199 flat angles P-C4'-P energy: -118.824 tors. eta vs tors. theta energy: -260.655 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2901.049279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.049279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.654045 (E_RNA) where: Base-Base interactions energy: -1997.078 where: short stacking energy: -893.760 Base-Backbone interact. energy: -2.221 local terms energy: -903.355043 where: bonds (distance) C4'-P energy: -157.647 bonds (distance) P-C4' energy: -165.499 flat angles C4'-P-C4' energy: -196.040 flat angles P-C4'-P energy: -121.319 tors. eta vs tors. theta energy: -262.849 Dist. restrs. and SS energy: 1.605 (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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2787.853981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.853981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.174947 (E_RNA) where: Base-Base interactions energy: -1920.959 where: short stacking energy: -824.341 Base-Backbone interact. energy: -2.272 local terms energy: -866.944746 where: bonds (distance) C4'-P energy: -157.675 bonds (distance) P-C4' energy: -164.997 flat angles C4'-P-C4' energy: -184.024 flat angles P-C4'-P energy: -115.738 tors. eta vs tors. theta energy: -244.511 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2716.059446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.059446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.451919 (E_RNA) where: Base-Base interactions energy: -1865.171 where: short stacking energy: -826.898 Base-Backbone interact. energy: 0.391 local terms energy: -858.671544 where: bonds (distance) C4'-P energy: -151.669 bonds (distance) P-C4' energy: -151.936 flat angles C4'-P-C4' energy: -183.641 flat angles P-C4'-P energy: -125.202 tors. eta vs tors. theta energy: -246.224 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2535.798088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.798088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.502183 (E_RNA) where: Base-Base interactions energy: -1780.967 where: short stacking energy: -765.340 Base-Backbone interact. energy: -0.684 local terms energy: -757.851850 where: bonds (distance) C4'-P energy: -127.018 bonds (distance) P-C4' energy: -145.027 flat angles C4'-P-C4' energy: -163.110 flat angles P-C4'-P energy: -93.075 tors. eta vs tors. theta energy: -229.622 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2467.675507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.675507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.564668 (E_RNA) where: Base-Base interactions energy: -1710.602 where: short stacking energy: -703.299 Base-Backbone interact. energy: 0.284 local terms energy: -763.246719 where: bonds (distance) C4'-P energy: -142.587 bonds (distance) P-C4' energy: -145.233 flat angles C4'-P-C4' energy: -157.061 flat angles P-C4'-P energy: -114.458 tors. eta vs tors. theta energy: -203.908 Dist. restrs. and SS energy: 5.889 (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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2228.361399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.719801 (E_RNA) where: Base-Base interactions energy: -1547.939 where: short stacking energy: -637.793 Base-Backbone interact. energy: -1.686 local terms energy: -681.094459 where: bonds (distance) C4'-P energy: -120.862 bonds (distance) P-C4' energy: -138.460 flat angles C4'-P-C4' energy: -168.089 flat angles P-C4'-P energy: -89.713 tors. eta vs tors. theta energy: -163.970 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2232.444042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.444042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.228337 (E_RNA) where: Base-Base interactions energy: -1505.218 where: short stacking energy: -638.061 Base-Backbone interact. energy: 6.490 local terms energy: -740.500273 where: bonds (distance) C4'-P energy: -157.391 bonds (distance) P-C4' energy: -138.865 flat angles C4'-P-C4' energy: -173.067 flat angles P-C4'-P energy: -90.204 tors. eta vs tors. theta energy: -180.973 Dist. restrs. and SS energy: 6.784 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2116.395614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.395614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.880590 (E_RNA) where: Base-Base interactions energy: -1396.623 where: short stacking energy: -574.493 Base-Backbone interact. energy: -3.606 local terms energy: -725.651851 where: bonds (distance) C4'-P energy: -141.016 bonds (distance) P-C4' energy: -136.251 flat angles C4'-P-C4' energy: -156.807 flat angles P-C4'-P energy: -116.666 tors. eta vs tors. theta energy: -174.912 Dist. restrs. and SS energy: 9.485 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1977.854914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.992435 (E_RNA) where: Base-Base interactions energy: -1383.702 where: short stacking energy: -553.444 Base-Backbone interact. energy: 3.242 local terms energy: -613.533207 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -123.707 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -162.173 Dist. restrs. and SS energy: 16.138 (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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -3021.070410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.070410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.237377 (E_RNA) where: Base-Base interactions energy: -2078.658 where: short stacking energy: -893.683 Base-Backbone interact. energy: -3.402 local terms energy: -945.178084 where: bonds (distance) C4'-P energy: -171.638 bonds (distance) P-C4' energy: -186.372 flat angles C4'-P-C4' energy: -190.629 flat angles P-C4'-P energy: -132.990 tors. eta vs tors. theta energy: -263.549 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2916.301616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.301616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.347862 (E_RNA) where: Base-Base interactions energy: -1998.777 where: short stacking energy: -884.516 Base-Backbone interact. energy: -4.554 local terms energy: -915.016317 where: bonds (distance) C4'-P energy: -170.669 bonds (distance) P-C4' energy: -166.778 flat angles C4'-P-C4' energy: -198.732 flat angles P-C4'-P energy: -127.651 tors. eta vs tors. theta energy: -251.187 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2790.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.692649 (E_RNA) where: Base-Base interactions energy: -1931.022 where: short stacking energy: -829.530 Base-Backbone interact. energy: -4.158 local terms energy: -858.512525 where: bonds (distance) C4'-P energy: -144.279 bonds (distance) P-C4' energy: -157.562 flat angles C4'-P-C4' energy: -179.158 flat angles P-C4'-P energy: -131.346 tors. eta vs tors. theta energy: -246.168 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2679.279232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.279232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.860391 (E_RNA) where: Base-Base interactions energy: -1846.622 where: short stacking energy: -795.656 Base-Backbone interact. energy: 0.321 local terms energy: -840.559386 where: bonds (distance) C4'-P energy: -159.547 bonds (distance) P-C4' energy: -151.725 flat angles C4'-P-C4' energy: -189.996 flat angles P-C4'-P energy: -109.296 tors. eta vs tors. theta energy: -229.997 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2570.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.941006 (E_RNA) where: Base-Base interactions energy: -1790.532 where: short stacking energy: -746.429 Base-Backbone interact. energy: 0.121 local terms energy: -783.530250 where: bonds (distance) C4'-P energy: -138.608 bonds (distance) P-C4' energy: -163.935 flat angles C4'-P-C4' energy: -166.710 flat angles P-C4'-P energy: -112.026 tors. eta vs tors. theta energy: -202.251 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2512.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.658315 (E_RNA) where: Base-Base interactions energy: -1764.636 where: short stacking energy: -766.440 Base-Backbone interact. energy: 2.699 local terms energy: -757.720529 where: bonds (distance) C4'-P energy: -135.229 bonds (distance) P-C4' energy: -150.076 flat angles C4'-P-C4' energy: -169.705 flat angles P-C4'-P energy: -102.252 tors. eta vs tors. theta energy: -200.458 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2220.517737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.517737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.688413 (E_RNA) where: Base-Base interactions energy: -1498.914 where: short stacking energy: -651.423 Base-Backbone interact. energy: -1.134 local terms energy: -724.640229 where: bonds (distance) C4'-P energy: -126.354 bonds (distance) P-C4' energy: -149.150 flat angles C4'-P-C4' energy: -168.108 flat angles P-C4'-P energy: -103.030 tors. eta vs tors. theta energy: -177.999 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2234.018675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.018675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.283731 (E_RNA) where: Base-Base interactions energy: -1517.558 where: short stacking energy: -679.176 Base-Backbone interact. energy: -2.481 local terms energy: -720.244053 where: bonds (distance) C4'-P energy: -113.548 bonds (distance) P-C4' energy: -145.433 flat angles C4'-P-C4' energy: -169.011 flat angles P-C4'-P energy: -101.188 tors. eta vs tors. theta energy: -191.063 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2109.812905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.969189 (E_RNA) where: Base-Base interactions energy: -1496.171 where: short stacking energy: -627.349 Base-Backbone interact. energy: -2.281 local terms energy: -621.517218 where: bonds (distance) C4'-P energy: -105.898 bonds (distance) P-C4' energy: -123.292 flat angles C4'-P-C4' energy: -147.809 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -164.280 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1959.715130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.715130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.480711 (E_RNA) where: Base-Base interactions energy: -1333.139 where: short stacking energy: -541.001 Base-Backbone interact. energy: -1.368 local terms energy: -637.973988 where: bonds (distance) C4'-P energy: -127.438 bonds (distance) P-C4' energy: -144.870 flat angles C4'-P-C4' energy: -144.876 flat angles P-C4'-P energy: -93.649 tors. eta vs tors. theta energy: -127.141 Dist. restrs. and SS energy: 12.766 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -3029.494145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.494145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.083780 (E_RNA) where: Base-Base interactions energy: -2066.311 where: short stacking energy: -896.484 Base-Backbone interact. energy: -4.152 local terms energy: -963.620768 where: bonds (distance) C4'-P energy: -178.212 bonds (distance) P-C4' energy: -168.381 flat angles C4'-P-C4' energy: -212.813 flat angles P-C4'-P energy: -134.268 tors. eta vs tors. theta energy: -269.946 Dist. restrs. and SS energy: 4.590 (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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2917.371851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.371851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.482221 (E_RNA) where: Base-Base interactions energy: -1994.283 where: short stacking energy: -869.943 Base-Backbone interact. energy: -6.948 local terms energy: -920.252007 where: bonds (distance) C4'-P energy: -163.749 bonds (distance) P-C4' energy: -170.598 flat angles C4'-P-C4' energy: -190.471 flat angles P-C4'-P energy: -128.482 tors. eta vs tors. theta energy: -266.953 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2772.961341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.961341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.868217 (E_RNA) where: Base-Base interactions energy: -1918.495 where: short stacking energy: -820.555 Base-Backbone interact. energy: -1.496 local terms energy: -855.877344 where: bonds (distance) C4'-P energy: -146.078 bonds (distance) P-C4' energy: -158.175 flat angles C4'-P-C4' energy: -177.474 flat angles P-C4'-P energy: -122.798 tors. eta vs tors. theta energy: -251.352 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2651.156158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.156158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.813484 (E_RNA) where: Base-Base interactions energy: -1817.085 where: short stacking energy: -780.273 Base-Backbone interact. energy: -0.003 local terms energy: -840.725255 where: bonds (distance) C4'-P energy: -151.491 bonds (distance) P-C4' energy: -154.357 flat angles C4'-P-C4' energy: -189.982 flat angles P-C4'-P energy: -128.090 tors. eta vs tors. theta energy: -216.805 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2572.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.032798 (E_RNA) where: Base-Base interactions energy: -1758.519 where: short stacking energy: -747.741 Base-Backbone interact. energy: -5.499 local terms energy: -812.014422 where: bonds (distance) C4'-P energy: -146.914 bonds (distance) P-C4' energy: -162.650 flat angles C4'-P-C4' energy: -165.170 flat angles P-C4'-P energy: -111.550 tors. eta vs tors. theta energy: -225.731 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2457.630500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.630500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.140657 (E_RNA) where: Base-Base interactions energy: -1686.329 where: short stacking energy: -710.222 Base-Backbone interact. energy: -3.965 local terms energy: -773.846422 where: bonds (distance) C4'-P energy: -148.716 bonds (distance) P-C4' energy: -150.941 flat angles C4'-P-C4' energy: -175.616 flat angles P-C4'-P energy: -99.031 tors. eta vs tors. theta energy: -199.543 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2265.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.939197 (E_RNA) where: Base-Base interactions energy: -1552.092 where: short stacking energy: -656.757 Base-Backbone interact. energy: 3.211 local terms energy: -720.058687 where: bonds (distance) C4'-P energy: -137.579 bonds (distance) P-C4' energy: -166.776 flat angles C4'-P-C4' energy: -155.160 flat angles P-C4'-P energy: -93.857 tors. eta vs tors. theta energy: -166.686 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2242.213039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.213039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.445122 (E_RNA) where: Base-Base interactions energy: -1516.197 where: short stacking energy: -651.244 Base-Backbone interact. energy: -0.093 local terms energy: -731.154729 where: bonds (distance) C4'-P energy: -156.192 bonds (distance) P-C4' energy: -139.108 flat angles C4'-P-C4' energy: -151.809 flat angles P-C4'-P energy: -113.987 tors. eta vs tors. theta energy: -170.059 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2121.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.003564 (E_RNA) where: Base-Base interactions energy: -1466.277 where: short stacking energy: -586.080 Base-Backbone interact. energy: -3.616 local terms energy: -656.110329 where: bonds (distance) C4'-P energy: -137.668 bonds (distance) P-C4' energy: -122.414 flat angles C4'-P-C4' energy: -146.639 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -155.058 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1975.911416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.911416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.200698 (E_RNA) where: Base-Base interactions energy: -1397.362 where: short stacking energy: -565.964 Base-Backbone interact. energy: 1.493 local terms energy: -588.331677 where: bonds (distance) C4'-P energy: -120.605 bonds (distance) P-C4' energy: -119.334 flat angles C4'-P-C4' energy: -141.282 flat angles P-C4'-P energy: -71.964 tors. eta vs tors. theta energy: -135.146 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -3015.261963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.261963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.688438 (E_RNA) where: Base-Base interactions energy: -2067.488 where: short stacking energy: -910.864 Base-Backbone interact. energy: -2.571 local terms energy: -951.629454 where: bonds (distance) C4'-P energy: -177.235 bonds (distance) P-C4' energy: -156.981 flat angles C4'-P-C4' energy: -215.928 flat angles P-C4'-P energy: -128.741 tors. eta vs tors. theta energy: -272.744 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2906.489211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.489211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.376607 (E_RNA) where: Base-Base interactions energy: -1989.524 where: short stacking energy: -891.837 Base-Backbone interact. energy: -3.127 local terms energy: -918.725446 where: bonds (distance) C4'-P energy: -169.508 bonds (distance) P-C4' energy: -163.989 flat angles C4'-P-C4' energy: -202.800 flat angles P-C4'-P energy: -117.786 tors. eta vs tors. theta energy: -264.643 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2803.727468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.727468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.529824 (E_RNA) where: Base-Base interactions energy: -1920.522 where: short stacking energy: -858.708 Base-Backbone interact. energy: -2.714 local terms energy: -883.293997 where: bonds (distance) C4'-P energy: -141.927 bonds (distance) P-C4' energy: -166.036 flat angles C4'-P-C4' energy: -195.933 flat angles P-C4'-P energy: -131.895 tors. eta vs tors. theta energy: -247.503 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2672.921255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.921255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.030976 (E_RNA) where: Base-Base interactions energy: -1841.587 where: short stacking energy: -779.827 Base-Backbone interact. energy: -0.668 local terms energy: -838.776444 where: bonds (distance) C4'-P energy: -160.457 bonds (distance) P-C4' energy: -152.709 flat angles C4'-P-C4' energy: -188.089 flat angles P-C4'-P energy: -103.996 tors. eta vs tors. theta energy: -233.526 Dist. restrs. and SS energy: 8.110 (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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2534.910412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.910412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.456291 (E_RNA) where: Base-Base interactions energy: -1753.562 where: short stacking energy: -744.779 Base-Backbone interact. energy: 0.952 local terms energy: -784.846161 where: bonds (distance) C4'-P energy: -149.289 bonds (distance) P-C4' energy: -131.277 flat angles C4'-P-C4' energy: -164.228 flat angles P-C4'-P energy: -121.853 tors. eta vs tors. theta energy: -218.201 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2432.103613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.103613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.459305 (E_RNA) where: Base-Base interactions energy: -1683.598 where: short stacking energy: -709.597 Base-Backbone interact. energy: -4.894 local terms energy: -749.966795 where: bonds (distance) C4'-P energy: -138.820 bonds (distance) P-C4' energy: -153.296 flat angles C4'-P-C4' energy: -167.846 flat angles P-C4'-P energy: -105.173 tors. eta vs tors. theta energy: -184.833 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2242.133336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.133336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.043003 (E_RNA) where: Base-Base interactions energy: -1549.721 where: short stacking energy: -656.073 Base-Backbone interact. energy: 4.454 local terms energy: -701.775168 where: bonds (distance) C4'-P energy: -153.699 bonds (distance) P-C4' energy: -135.675 flat angles C4'-P-C4' energy: -155.982 flat angles P-C4'-P energy: -90.641 tors. eta vs tors. theta energy: -165.777 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2234.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.689921 (E_RNA) where: Base-Base interactions energy: -1541.671 where: short stacking energy: -641.424 Base-Backbone interact. energy: 0.377 local terms energy: -701.395978 where: bonds (distance) C4'-P energy: -147.456 bonds (distance) P-C4' energy: -124.773 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -116.835 tors. eta vs tors. theta energy: -165.521 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2080.943977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.943977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.864314 (E_RNA) where: Base-Base interactions energy: -1417.479 where: short stacking energy: -595.024 Base-Backbone interact. energy: -1.719 local terms energy: -669.666170 where: bonds (distance) C4'-P energy: -117.359 bonds (distance) P-C4' energy: -137.727 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -102.267 tors. eta vs tors. theta energy: -156.512 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1956.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.980483 (E_RNA) where: Base-Base interactions energy: -1359.785 where: short stacking energy: -577.602 Base-Backbone interact. energy: -1.255 local terms energy: -601.941137 where: bonds (distance) C4'-P energy: -99.999 bonds (distance) P-C4' energy: -137.381 flat angles C4'-P-C4' energy: -136.315 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -146.486 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2977.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.325665 (E_RNA) where: Base-Base interactions energy: -2044.896 where: short stacking energy: -861.370 Base-Backbone interact. energy: -1.180 local terms energy: -937.249668 where: bonds (distance) C4'-P energy: -154.632 bonds (distance) P-C4' energy: -185.206 flat angles C4'-P-C4' energy: -205.943 flat angles P-C4'-P energy: -140.075 tors. eta vs tors. theta energy: -251.394 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2899.560779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.560779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.998707 (E_RNA) where: Base-Base interactions energy: -1984.294 where: short stacking energy: -892.357 Base-Backbone interact. energy: 3.048 local terms energy: -920.752736 where: bonds (distance) C4'-P energy: -173.062 bonds (distance) P-C4' energy: -166.331 flat angles C4'-P-C4' energy: -186.345 flat angles P-C4'-P energy: -126.354 tors. eta vs tors. theta energy: -268.661 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2811.833062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.833062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.579778 (E_RNA) where: Base-Base interactions energy: -1926.248 where: short stacking energy: -858.676 Base-Backbone interact. energy: -5.357 local terms energy: -882.974663 where: bonds (distance) C4'-P energy: -154.584 bonds (distance) P-C4' energy: -152.013 flat angles C4'-P-C4' energy: -188.671 flat angles P-C4'-P energy: -137.762 tors. eta vs tors. theta energy: -249.945 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2682.174887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.174887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.555248 (E_RNA) where: Base-Base interactions energy: -1870.635 where: short stacking energy: -792.965 Base-Backbone interact. energy: -2.124 local terms energy: -817.796161 where: bonds (distance) C4'-P energy: -141.349 bonds (distance) P-C4' energy: -150.044 flat angles C4'-P-C4' energy: -172.077 flat angles P-C4'-P energy: -123.836 tors. eta vs tors. theta energy: -230.490 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2590.913207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.922596 (E_RNA) where: Base-Base interactions energy: -1776.187 where: short stacking energy: -754.475 Base-Backbone interact. energy: -0.615 local terms energy: -818.121354 where: bonds (distance) C4'-P energy: -153.058 bonds (distance) P-C4' energy: -140.660 flat angles C4'-P-C4' energy: -176.726 flat angles P-C4'-P energy: -110.113 tors. eta vs tors. theta energy: -237.564 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2466.513098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.513098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.024903 (E_RNA) where: Base-Base interactions energy: -1658.159 where: short stacking energy: -697.574 Base-Backbone interact. energy: -2.495 local terms energy: -813.370969 where: bonds (distance) C4'-P energy: -155.550 bonds (distance) P-C4' energy: -143.500 flat angles C4'-P-C4' energy: -185.143 flat angles P-C4'-P energy: -115.412 tors. eta vs tors. theta energy: -213.767 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2370.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.147924 (E_RNA) where: Base-Base interactions energy: -1615.502 where: short stacking energy: -676.300 Base-Backbone interact. energy: 1.229 local terms energy: -758.875353 where: bonds (distance) C4'-P energy: -149.412 bonds (distance) P-C4' energy: -154.836 flat angles C4'-P-C4' energy: -170.793 flat angles P-C4'-P energy: -99.888 tors. eta vs tors. theta energy: -183.946 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2193.817045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.817045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.492446 (E_RNA) where: Base-Base interactions energy: -1519.669 where: short stacking energy: -647.467 Base-Backbone interact. energy: -2.047 local terms energy: -678.777369 where: bonds (distance) C4'-P energy: -130.151 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -155.232 flat angles P-C4'-P energy: -89.102 tors. eta vs tors. theta energy: -178.288 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2051.931869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.931869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.228864 (E_RNA) where: Base-Base interactions energy: -1397.067 where: short stacking energy: -557.310 Base-Backbone interact. energy: -0.335 local terms energy: -663.825989 where: bonds (distance) C4'-P energy: -140.128 bonds (distance) P-C4' energy: -144.068 flat angles C4'-P-C4' energy: -142.810 flat angles P-C4'-P energy: -94.145 tors. eta vs tors. theta energy: -142.675 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1901.171460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.171460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.973388 (E_RNA) where: Base-Base interactions energy: -1298.203 where: short stacking energy: -506.144 Base-Backbone interact. energy: -1.314 local terms energy: -613.456123 where: bonds (distance) C4'-P energy: -132.066 bonds (distance) P-C4' energy: -134.145 flat angles C4'-P-C4' energy: -129.330 flat angles P-C4'-P energy: -80.187 tors. eta vs tors. theta energy: -137.727 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -3035.976842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.976842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.474450 (E_RNA) where: Base-Base interactions energy: -2117.738 where: short stacking energy: -920.018 Base-Backbone interact. energy: -1.394 local terms energy: -922.342744 where: bonds (distance) C4'-P energy: -172.959 bonds (distance) P-C4' energy: -157.778 flat angles C4'-P-C4' energy: -197.725 flat angles P-C4'-P energy: -128.198 tors. eta vs tors. theta energy: -265.682 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2856.232747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.232747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.137415 (E_RNA) where: Base-Base interactions energy: -1956.015 where: short stacking energy: -852.801 Base-Backbone interact. energy: -1.089 local terms energy: -905.033102 where: bonds (distance) C4'-P energy: -153.637 bonds (distance) P-C4' energy: -172.479 flat angles C4'-P-C4' energy: -190.936 flat angles P-C4'-P energy: -130.418 tors. eta vs tors. theta energy: -257.564 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2799.491642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.491642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.176830 (E_RNA) where: Base-Base interactions energy: -1926.100 where: short stacking energy: -811.681 Base-Backbone interact. energy: -0.732 local terms energy: -874.344998 where: bonds (distance) C4'-P energy: -159.108 bonds (distance) P-C4' energy: -162.549 flat angles C4'-P-C4' energy: -187.749 flat angles P-C4'-P energy: -124.993 tors. eta vs tors. theta energy: -239.945 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2700.580312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.580312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.711541 (E_RNA) where: Base-Base interactions energy: -1852.714 where: short stacking energy: -767.102 Base-Backbone interact. energy: -3.421 local terms energy: -849.577157 where: bonds (distance) C4'-P energy: -162.577 bonds (distance) P-C4' energy: -159.804 flat angles C4'-P-C4' energy: -186.155 flat angles P-C4'-P energy: -113.363 tors. eta vs tors. theta energy: -227.678 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2539.061454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.061454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.505279 (E_RNA) where: Base-Base interactions energy: -1751.487 where: short stacking energy: -755.112 Base-Backbone interact. energy: -4.486 local terms energy: -786.532014 where: bonds (distance) C4'-P energy: -140.685 bonds (distance) P-C4' energy: -141.350 flat angles C4'-P-C4' energy: -183.619 flat angles P-C4'-P energy: -106.917 tors. eta vs tors. theta energy: -213.961 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2463.101071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.101071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.229991 (E_RNA) where: Base-Base interactions energy: -1689.187 where: short stacking energy: -737.277 Base-Backbone interact. energy: -3.811 local terms energy: -777.231831 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -157.838 flat angles C4'-P-C4' energy: -166.094 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -212.484 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2382.962968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.962968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.847428 (E_RNA) where: Base-Base interactions energy: -1630.044 where: short stacking energy: -670.264 Base-Backbone interact. energy: -3.777 local terms energy: -753.026519 where: bonds (distance) C4'-P energy: -146.765 bonds (distance) P-C4' energy: -149.771 flat angles C4'-P-C4' energy: -162.360 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -193.507 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2181.976955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.976955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.448073 (E_RNA) where: Base-Base interactions energy: -1482.736 where: short stacking energy: -635.054 Base-Backbone interact. energy: 7.206 local terms energy: -710.918668 where: bonds (distance) C4'-P energy: -138.408 bonds (distance) P-C4' energy: -140.278 flat angles C4'-P-C4' energy: -153.852 flat angles P-C4'-P energy: -101.881 tors. eta vs tors. theta energy: -176.500 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2074.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.695025 (E_RNA) where: Base-Base interactions energy: -1425.607 where: short stacking energy: -599.943 Base-Backbone interact. energy: -0.668 local terms energy: -658.419619 where: bonds (distance) C4'-P energy: -108.699 bonds (distance) P-C4' energy: -153.925 flat angles C4'-P-C4' energy: -154.206 flat angles P-C4'-P energy: -79.096 tors. eta vs tors. theta energy: -162.493 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1891.338994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.338994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.610761 (E_RNA) where: Base-Base interactions energy: -1298.349 where: short stacking energy: -538.104 Base-Backbone interact. energy: 1.101 local terms energy: -627.362540 where: bonds (distance) C4'-P energy: -133.112 bonds (distance) P-C4' energy: -128.449 flat angles C4'-P-C4' energy: -151.264 flat angles P-C4'-P energy: -89.660 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 33.272 (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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -3008.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.401000 (E_RNA) where: Base-Base interactions energy: -2071.693 where: short stacking energy: -904.090 Base-Backbone interact. energy: -5.445 local terms energy: -937.262115 where: bonds (distance) C4'-P energy: -165.837 bonds (distance) P-C4' energy: -166.444 flat angles C4'-P-C4' energy: -198.459 flat angles P-C4'-P energy: -139.405 tors. eta vs tors. theta energy: -267.117 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2879.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.251585 (E_RNA) where: Base-Base interactions energy: -1958.208 where: short stacking energy: -888.336 Base-Backbone interact. energy: -2.468 local terms energy: -928.575930 where: bonds (distance) C4'-P energy: -159.132 bonds (distance) P-C4' energy: -172.517 flat angles C4'-P-C4' energy: -203.447 flat angles P-C4'-P energy: -113.307 tors. eta vs tors. theta energy: -280.173 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2817.033109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.033109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.566798 (E_RNA) where: Base-Base interactions energy: -1934.741 where: short stacking energy: -845.376 Base-Backbone interact. energy: -4.047 local terms energy: -880.779315 where: bonds (distance) C4'-P energy: -162.797 bonds (distance) P-C4' energy: -160.754 flat angles C4'-P-C4' energy: -182.335 flat angles P-C4'-P energy: -124.281 tors. eta vs tors. theta energy: -250.613 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2666.066316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.066316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.369207 (E_RNA) where: Base-Base interactions energy: -1837.666 where: short stacking energy: -782.227 Base-Backbone interact. energy: -4.766 local terms energy: -831.936784 where: bonds (distance) C4'-P energy: -141.036 bonds (distance) P-C4' energy: -156.050 flat angles C4'-P-C4' energy: -171.806 flat angles P-C4'-P energy: -124.751 tors. eta vs tors. theta energy: -238.294 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2530.471387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.471387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.993081 (E_RNA) where: Base-Base interactions energy: -1715.917 where: short stacking energy: -732.914 Base-Backbone interact. energy: -3.404 local terms energy: -818.672356 where: bonds (distance) C4'-P energy: -154.366 bonds (distance) P-C4' energy: -147.989 flat angles C4'-P-C4' energy: -180.011 flat angles P-C4'-P energy: -115.655 tors. eta vs tors. theta energy: -220.651 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2440.037104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.037104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.698501 (E_RNA) where: Base-Base interactions energy: -1657.748 where: short stacking energy: -689.025 Base-Backbone interact. energy: -3.783 local terms energy: -785.167639 where: bonds (distance) C4'-P energy: -162.633 bonds (distance) P-C4' energy: -161.144 flat angles C4'-P-C4' energy: -165.854 flat angles P-C4'-P energy: -108.989 tors. eta vs tors. theta energy: -186.548 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2326.485730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.485730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.213315 (E_RNA) where: Base-Base interactions energy: -1610.367 where: short stacking energy: -667.177 Base-Backbone interact. energy: 1.153 local terms energy: -726.998697 where: bonds (distance) C4'-P energy: -135.459 bonds (distance) P-C4' energy: -127.249 flat angles C4'-P-C4' energy: -167.304 flat angles P-C4'-P energy: -98.529 tors. eta vs tors. theta energy: -198.457 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2154.645488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.918523 (E_RNA) where: Base-Base interactions energy: -1494.579 where: short stacking energy: -606.461 Base-Backbone interact. energy: 4.900 local terms energy: -669.239317 where: bonds (distance) C4'-P energy: -153.173 bonds (distance) P-C4' energy: -138.507 flat angles C4'-P-C4' energy: -152.577 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2111.465397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.465397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.137718 (E_RNA) where: Base-Base interactions energy: -1461.606 where: short stacking energy: -597.174 Base-Backbone interact. energy: 1.992 local terms energy: -658.523141 where: bonds (distance) C4'-P energy: -124.800 bonds (distance) P-C4' energy: -134.593 flat angles C4'-P-C4' energy: -150.353 flat angles P-C4'-P energy: -81.057 tors. eta vs tors. theta energy: -167.721 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1905.609543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.609543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.039064 (E_RNA) where: Base-Base interactions energy: -1320.995 where: short stacking energy: -522.529 Base-Backbone interact. energy: 1.635 local terms energy: -594.678526 where: bonds (distance) C4'-P energy: -120.389 bonds (distance) P-C4' energy: -139.961 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -130.417 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -3004.465122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.465122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.189162 (E_RNA) where: Base-Base interactions energy: -2075.206 where: short stacking energy: -898.337 Base-Backbone interact. energy: -2.930 local terms energy: -930.053046 where: bonds (distance) C4'-P energy: -177.234 bonds (distance) P-C4' energy: -164.539 flat angles C4'-P-C4' energy: -190.374 flat angles P-C4'-P energy: -136.992 tors. eta vs tors. theta energy: -260.914 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2891.079757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.576142 (E_RNA) where: Base-Base interactions energy: -1974.401 where: short stacking energy: -855.545 Base-Backbone interact. energy: -2.183 local terms energy: -915.992557 where: bonds (distance) C4'-P energy: -173.458 bonds (distance) P-C4' energy: -159.291 flat angles C4'-P-C4' energy: -197.531 flat angles P-C4'-P energy: -121.413 tors. eta vs tors. theta energy: -264.299 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2764.784828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.706683 (E_RNA) where: Base-Base interactions energy: -1877.751 where: short stacking energy: -806.922 Base-Backbone interact. energy: -1.849 local terms energy: -887.106396 where: bonds (distance) C4'-P energy: -165.602 bonds (distance) P-C4' energy: -152.316 flat angles C4'-P-C4' energy: -184.950 flat angles P-C4'-P energy: -141.104 tors. eta vs tors. theta energy: -243.134 Dist. restrs. and SS energy: 1.922 (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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2615.831471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.831471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.937412 (E_RNA) where: Base-Base interactions energy: -1793.684 where: short stacking energy: -784.269 Base-Backbone interact. energy: -2.782 local terms energy: -824.471864 where: bonds (distance) C4'-P energy: -158.615 bonds (distance) P-C4' energy: -160.647 flat angles C4'-P-C4' energy: -167.508 flat angles P-C4'-P energy: -109.550 tors. eta vs tors. theta energy: -228.151 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2605.703796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.703796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.861561 (E_RNA) where: Base-Base interactions energy: -1794.162 where: short stacking energy: -771.026 Base-Backbone interact. energy: -1.232 local terms energy: -818.467854 where: bonds (distance) C4'-P energy: -162.964 bonds (distance) P-C4' energy: -145.046 flat angles C4'-P-C4' energy: -184.475 flat angles P-C4'-P energy: -97.348 tors. eta vs tors. theta energy: -228.635 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2374.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.827130 (E_RNA) where: Base-Base interactions energy: -1635.307 where: short stacking energy: -680.631 Base-Backbone interact. energy: -1.268 local terms energy: -741.251765 where: bonds (distance) C4'-P energy: -154.080 bonds (distance) P-C4' energy: -142.685 flat angles C4'-P-C4' energy: -150.776 flat angles P-C4'-P energy: -98.176 tors. eta vs tors. theta energy: -195.535 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2317.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.139659 (E_RNA) where: Base-Base interactions energy: -1570.234 where: short stacking energy: -661.222 Base-Backbone interact. energy: -0.136 local terms energy: -750.769666 where: bonds (distance) C4'-P energy: -134.076 bonds (distance) P-C4' energy: -141.193 flat angles C4'-P-C4' energy: -180.427 flat angles P-C4'-P energy: -92.916 tors. eta vs tors. theta energy: -202.158 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2128.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.299440 (E_RNA) where: Base-Base interactions energy: -1439.054 where: short stacking energy: -571.184 Base-Backbone interact. energy: 6.274 local terms energy: -701.519422 where: bonds (distance) C4'-P energy: -138.439 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -156.836 flat angles P-C4'-P energy: -113.719 tors. eta vs tors. theta energy: -147.683 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2050.002034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.002034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.272477 (E_RNA) where: Base-Base interactions energy: -1401.964 where: short stacking energy: -590.075 Base-Backbone interact. energy: -1.930 local terms energy: -658.378598 where: bonds (distance) C4'-P energy: -120.658 bonds (distance) P-C4' energy: -134.949 flat angles C4'-P-C4' energy: -141.599 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -165.949 Dist. restrs. and SS energy: 12.270 (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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1896.757712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.757712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.812505 (E_RNA) where: Base-Base interactions energy: -1293.578 where: short stacking energy: -524.823 Base-Backbone interact. energy: 6.196 local terms energy: -620.430390 where: bonds (distance) C4'-P energy: -110.139 bonds (distance) P-C4' energy: -134.410 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -96.277 tors. eta vs tors. theta energy: -130.718 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -3011.808051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.808051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.658474 (E_RNA) where: Base-Base interactions energy: -2071.570 where: short stacking energy: -910.310 Base-Backbone interact. energy: -2.902 local terms energy: -944.186806 where: bonds (distance) C4'-P energy: -181.459 bonds (distance) P-C4' energy: -162.372 flat angles C4'-P-C4' energy: -194.365 flat angles P-C4'-P energy: -130.186 tors. eta vs tors. theta energy: -275.805 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2840.486757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.486757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.124268 (E_RNA) where: Base-Base interactions energy: -1921.961 where: short stacking energy: -826.991 Base-Backbone interact. energy: -2.098 local terms energy: -920.065592 where: bonds (distance) C4'-P energy: -166.160 bonds (distance) P-C4' energy: -183.009 flat angles C4'-P-C4' energy: -182.100 flat angles P-C4'-P energy: -144.173 tors. eta vs tors. theta energy: -244.624 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2772.326697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.326697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.050340 (E_RNA) where: Base-Base interactions energy: -1893.916 where: short stacking energy: -817.119 Base-Backbone interact. energy: -3.867 local terms energy: -876.267219 where: bonds (distance) C4'-P energy: -157.750 bonds (distance) P-C4' energy: -153.267 flat angles C4'-P-C4' energy: -198.006 flat angles P-C4'-P energy: -122.000 tors. eta vs tors. theta energy: -245.244 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2610.803697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.803697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.659266 (E_RNA) where: Base-Base interactions energy: -1765.292 where: short stacking energy: -756.920 Base-Backbone interact. energy: -0.259 local terms energy: -850.108497 where: bonds (distance) C4'-P energy: -169.792 bonds (distance) P-C4' energy: -162.984 flat angles C4'-P-C4' energy: -188.078 flat angles P-C4'-P energy: -118.972 tors. eta vs tors. theta energy: -210.283 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2572.111429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.111429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.881838 (E_RNA) where: Base-Base interactions energy: -1764.311 where: short stacking energy: -748.540 Base-Backbone interact. energy: 3.439 local terms energy: -819.009984 where: bonds (distance) C4'-P energy: -143.134 bonds (distance) P-C4' energy: -170.570 flat angles C4'-P-C4' energy: -170.732 flat angles P-C4'-P energy: -117.085 tors. eta vs tors. theta energy: -217.490 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2386.984012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.984012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.337655 (E_RNA) where: Base-Base interactions energy: -1659.051 where: short stacking energy: -695.017 Base-Backbone interact. energy: -0.587 local terms energy: -732.699226 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -145.043 flat angles C4'-P-C4' energy: -163.841 flat angles P-C4'-P energy: -116.646 tors. eta vs tors. theta energy: -185.775 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2387.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.760192 (E_RNA) where: Base-Base interactions energy: -1623.421 where: short stacking energy: -726.418 Base-Backbone interact. energy: 0.383 local terms energy: -767.722993 where: bonds (distance) C4'-P energy: -128.089 bonds (distance) P-C4' energy: -153.098 flat angles C4'-P-C4' energy: -164.372 flat angles P-C4'-P energy: -105.918 tors. eta vs tors. theta energy: -216.245 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2151.856835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.856835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.505511 (E_RNA) where: Base-Base interactions energy: -1487.067 where: short stacking energy: -626.210 Base-Backbone interact. energy: -2.599 local terms energy: -672.839669 where: bonds (distance) C4'-P energy: -136.475 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -143.057 flat angles P-C4'-P energy: -97.417 tors. eta vs tors. theta energy: -155.539 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1983.672386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.672386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.484714 (E_RNA) where: Base-Base interactions energy: -1385.347 where: short stacking energy: -552.713 Base-Backbone interact. energy: 4.766 local terms energy: -610.903392 where: bonds (distance) C4'-P energy: -122.071 bonds (distance) P-C4' energy: -130.330 flat angles C4'-P-C4' energy: -134.879 flat angles P-C4'-P energy: -92.754 tors. eta vs tors. theta energy: -130.869 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1885.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.270375 (E_RNA) where: Base-Base interactions energy: -1316.484 where: short stacking energy: -534.765 Base-Backbone interact. energy: 11.491 local terms energy: -591.277254 where: bonds (distance) C4'-P energy: -125.593 bonds (distance) P-C4' energy: -128.623 flat angles C4'-P-C4' energy: -124.259 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -123.879 Dist. restrs. and SS energy: 11.039 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -3005.284590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.284590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.007414 (E_RNA) where: Base-Base interactions energy: -2075.410 where: short stacking energy: -887.252 Base-Backbone interact. energy: -2.656 local terms energy: -932.941478 where: bonds (distance) C4'-P energy: -180.977 bonds (distance) P-C4' energy: -168.373 flat angles C4'-P-C4' energy: -196.336 flat angles P-C4'-P energy: -131.703 tors. eta vs tors. theta energy: -255.551 Dist. restrs. and SS energy: 5.723 (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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2848.436918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.436918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.402772 (E_RNA) where: Base-Base interactions energy: -1964.980 where: short stacking energy: -870.900 Base-Backbone interact. energy: -0.275 local terms energy: -886.147749 where: bonds (distance) C4'-P energy: -166.673 bonds (distance) P-C4' energy: -166.929 flat angles C4'-P-C4' energy: -192.698 flat angles P-C4'-P energy: -119.960 tors. eta vs tors. theta energy: -239.888 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2753.811681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.811681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.978469 (E_RNA) where: Base-Base interactions energy: -1872.857 where: short stacking energy: -790.721 Base-Backbone interact. energy: -5.122 local terms energy: -877.999624 where: bonds (distance) C4'-P energy: -159.828 bonds (distance) P-C4' energy: -168.449 flat angles C4'-P-C4' energy: -184.550 flat angles P-C4'-P energy: -124.470 tors. eta vs tors. theta energy: -240.701 Dist. restrs. and SS energy: 2.167 (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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2670.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.887033 (E_RNA) where: Base-Base interactions energy: -1806.280 where: short stacking energy: -788.271 Base-Backbone interact. energy: -1.669 local terms energy: -867.938239 where: bonds (distance) C4'-P energy: -160.176 bonds (distance) P-C4' energy: -165.837 flat angles C4'-P-C4' energy: -171.692 flat angles P-C4'-P energy: -123.709 tors. eta vs tors. theta energy: -246.524 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2614.803381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.803381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.392215 (E_RNA) where: Base-Base interactions energy: -1837.867 where: short stacking energy: -764.082 Base-Backbone interact. energy: -0.510 local terms energy: -784.015186 where: bonds (distance) C4'-P energy: -150.445 bonds (distance) P-C4' energy: -146.749 flat angles C4'-P-C4' energy: -168.435 flat angles P-C4'-P energy: -111.911 tors. eta vs tors. theta energy: -206.474 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2513.951002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.951002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.841549 (E_RNA) where: Base-Base interactions energy: -1728.284 where: short stacking energy: -754.091 Base-Backbone interact. energy: 0.271 local terms energy: -791.828400 where: bonds (distance) C4'-P energy: -156.376 bonds (distance) P-C4' energy: -141.684 flat angles C4'-P-C4' energy: -177.112 flat angles P-C4'-P energy: -95.302 tors. eta vs tors. theta energy: -221.355 Dist. restrs. and SS energy: 5.891 (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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2283.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.173395 (E_RNA) where: Base-Base interactions energy: -1545.625 where: short stacking energy: -648.936 Base-Backbone interact. energy: 0.062 local terms energy: -742.610806 where: bonds (distance) C4'-P energy: -157.823 bonds (distance) P-C4' energy: -142.064 flat angles C4'-P-C4' energy: -152.972 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -178.229 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2185.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.268069 (E_RNA) where: Base-Base interactions energy: -1482.093 where: short stacking energy: -628.305 Base-Backbone interact. energy: -1.455 local terms energy: -707.719582 where: bonds (distance) C4'-P energy: -133.562 bonds (distance) P-C4' energy: -149.630 flat angles C4'-P-C4' energy: -152.190 flat angles P-C4'-P energy: -99.030 tors. eta vs tors. theta energy: -173.307 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2061.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.304000 (E_RNA) where: Base-Base interactions energy: -1437.094 where: short stacking energy: -566.317 Base-Backbone interact. energy: -1.998 local terms energy: -632.211181 where: bonds (distance) C4'-P energy: -121.823 bonds (distance) P-C4' energy: -139.740 flat angles C4'-P-C4' energy: -146.102 flat angles P-C4'-P energy: -84.610 tors. eta vs tors. theta energy: -139.937 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1939.283180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.283180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.919233 (E_RNA) where: Base-Base interactions energy: -1309.638 where: short stacking energy: -520.099 Base-Backbone interact. energy: -4.704 local terms energy: -637.577400 where: bonds (distance) C4'-P energy: -120.867 bonds (distance) P-C4' energy: -136.999 flat angles C4'-P-C4' energy: -144.158 flat angles P-C4'-P energy: -97.909 tors. eta vs tors. theta energy: -137.644 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3023.254217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.254217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.205054 (E_RNA) where: Base-Base interactions energy: -2100.941 where: short stacking energy: -906.006 Base-Backbone interact. energy: 0.428 local terms energy: -928.692477 where: bonds (distance) C4'-P energy: -154.527 bonds (distance) P-C4' energy: -160.433 flat angles C4'-P-C4' energy: -206.453 flat angles P-C4'-P energy: -133.461 tors. eta vs tors. theta energy: -273.818 Dist. restrs. and SS energy: 5.951 (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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2891.827693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.827693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.974305 (E_RNA) where: Base-Base interactions energy: -1997.597 where: short stacking energy: -870.050 Base-Backbone interact. energy: 0.262 local terms energy: -896.639059 where: bonds (distance) C4'-P energy: -167.491 bonds (distance) P-C4' energy: -151.176 flat angles C4'-P-C4' energy: -189.629 flat angles P-C4'-P energy: -131.381 tors. eta vs tors. theta energy: -256.963 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2775.932221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.932221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.443638 (E_RNA) where: Base-Base interactions energy: -1926.364 where: short stacking energy: -831.553 Base-Backbone interact. energy: -3.433 local terms energy: -847.647427 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -156.741 flat angles C4'-P-C4' energy: -198.315 flat angles P-C4'-P energy: -117.379 tors. eta vs tors. theta energy: -238.408 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2686.371572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.371572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.744008 (E_RNA) where: Base-Base interactions energy: -1826.093 where: short stacking energy: -795.471 Base-Backbone interact. energy: -4.581 local terms energy: -861.069435 where: bonds (distance) C4'-P energy: -156.207 bonds (distance) P-C4' energy: -149.548 flat angles C4'-P-C4' energy: -189.819 flat angles P-C4'-P energy: -111.874 tors. eta vs tors. theta energy: -253.621 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2550.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.401899 (E_RNA) where: Base-Base interactions energy: -1760.809 where: short stacking energy: -726.475 Base-Backbone interact. energy: -2.013 local terms energy: -794.579304 where: bonds (distance) C4'-P energy: -142.046 bonds (distance) P-C4' energy: -148.573 flat angles C4'-P-C4' energy: -180.598 flat angles P-C4'-P energy: -121.264 tors. eta vs tors. theta energy: -202.098 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2493.760901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.760901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.532843 (E_RNA) where: Base-Base interactions energy: -1707.146 where: short stacking energy: -732.589 Base-Backbone interact. energy: 1.072 local terms energy: -792.459027 where: bonds (distance) C4'-P energy: -154.926 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -167.987 flat angles P-C4'-P energy: -103.079 tors. eta vs tors. theta energy: -229.681 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2299.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.048561 (E_RNA) where: Base-Base interactions energy: -1604.322 where: short stacking energy: -673.114 Base-Backbone interact. energy: -1.689 local terms energy: -698.037622 where: bonds (distance) C4'-P energy: -109.128 bonds (distance) P-C4' energy: -144.029 flat angles C4'-P-C4' energy: -165.517 flat angles P-C4'-P energy: -99.236 tors. eta vs tors. theta energy: -180.128 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2188.238493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.238493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.708720 (E_RNA) where: Base-Base interactions energy: -1525.122 where: short stacking energy: -618.893 Base-Backbone interact. energy: -2.148 local terms energy: -664.439245 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -133.825 flat angles C4'-P-C4' energy: -149.347 flat angles P-C4'-P energy: -95.334 tors. eta vs tors. theta energy: -155.225 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2092.189550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.189550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.762262 (E_RNA) where: Base-Base interactions energy: -1462.121 where: short stacking energy: -573.772 Base-Backbone interact. energy: -2.608 local terms energy: -634.033369 where: bonds (distance) C4'-P energy: -109.941 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -147.240 flat angles P-C4'-P energy: -98.049 tors. eta vs tors. theta energy: -152.062 Dist. restrs. and SS energy: 6.573 (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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1979.314420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.314420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.124066 (E_RNA) where: Base-Base interactions energy: -1359.329 where: short stacking energy: -554.209 Base-Backbone interact. energy: 1.500 local terms energy: -633.294677 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -136.791 flat angles C4'-P-C4' energy: -159.093 flat angles P-C4'-P energy: -94.562 tors. eta vs tors. theta energy: -121.454 Dist. restrs. and SS energy: 11.810 (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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3024.578210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.578210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.354457 (E_RNA) where: Base-Base interactions energy: -2099.368 where: short stacking energy: -920.896 Base-Backbone interact. energy: -1.981 local terms energy: -930.005513 where: bonds (distance) C4'-P energy: -163.066 bonds (distance) P-C4' energy: -155.726 flat angles C4'-P-C4' energy: -193.683 flat angles P-C4'-P energy: -136.246 tors. eta vs tors. theta energy: -281.285 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2868.801243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.801243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.758990 (E_RNA) where: Base-Base interactions energy: -1946.735 where: short stacking energy: -824.981 Base-Backbone interact. energy: -1.792 local terms energy: -923.232163 where: bonds (distance) C4'-P energy: -174.140 bonds (distance) P-C4' energy: -177.947 flat angles C4'-P-C4' energy: -185.145 flat angles P-C4'-P energy: -124.463 tors. eta vs tors. theta energy: -261.539 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2807.009502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.009502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.540594 (E_RNA) where: Base-Base interactions energy: -1935.735 where: short stacking energy: -822.474 Base-Backbone interact. energy: -2.259 local terms energy: -871.545915 where: bonds (distance) C4'-P energy: -158.980 bonds (distance) P-C4' energy: -163.188 flat angles C4'-P-C4' energy: -192.453 flat angles P-C4'-P energy: -120.197 tors. eta vs tors. theta energy: -236.728 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2634.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.608129 (E_RNA) where: Base-Base interactions energy: -1829.153 where: short stacking energy: -774.316 Base-Backbone interact. energy: 4.395 local terms energy: -818.850352 where: bonds (distance) C4'-P energy: -155.182 bonds (distance) P-C4' energy: -152.445 flat angles C4'-P-C4' energy: -157.996 flat angles P-C4'-P energy: -120.420 tors. eta vs tors. theta energy: -232.808 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2617.407927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.407927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.751618 (E_RNA) where: Base-Base interactions energy: -1790.668 where: short stacking energy: -773.454 Base-Backbone interact. energy: 1.380 local terms energy: -831.462897 where: bonds (distance) C4'-P energy: -147.177 bonds (distance) P-C4' energy: -148.993 flat angles C4'-P-C4' energy: -176.348 flat angles P-C4'-P energy: -116.565 tors. eta vs tors. theta energy: -242.379 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2433.387129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.387129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.578727 (E_RNA) where: Base-Base interactions energy: -1664.220 where: short stacking energy: -733.757 Base-Backbone interact. energy: 4.363 local terms energy: -780.721871 where: bonds (distance) C4'-P energy: -143.113 bonds (distance) P-C4' energy: -141.114 flat angles C4'-P-C4' energy: -170.706 flat angles P-C4'-P energy: -115.570 tors. eta vs tors. theta energy: -210.219 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2333.875013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.875013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.862566 (E_RNA) where: Base-Base interactions energy: -1616.669 where: short stacking energy: -645.084 Base-Backbone interact. energy: 1.584 local terms energy: -727.777017 where: bonds (distance) C4'-P energy: -123.101 bonds (distance) P-C4' energy: -157.651 flat angles C4'-P-C4' energy: -150.124 flat angles P-C4'-P energy: -99.082 tors. eta vs tors. theta energy: -197.820 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2236.221287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.221287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.338126 (E_RNA) where: Base-Base interactions energy: -1499.366 where: short stacking energy: -599.042 Base-Backbone interact. energy: -1.336 local terms energy: -737.636621 where: bonds (distance) C4'-P energy: -131.723 bonds (distance) P-C4' energy: -164.651 flat angles C4'-P-C4' energy: -148.958 flat angles P-C4'-P energy: -113.802 tors. eta vs tors. theta energy: -178.503 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2024.432199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.432199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.518787 (E_RNA) where: Base-Base interactions energy: -1407.714 where: short stacking energy: -554.813 Base-Backbone interact. energy: 0.965 local terms energy: -629.769946 where: bonds (distance) C4'-P energy: -118.119 bonds (distance) P-C4' energy: -140.204 flat angles C4'-P-C4' energy: -160.778 flat angles P-C4'-P energy: -77.770 tors. eta vs tors. theta energy: -132.899 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1997.762752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.762752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.890420 (E_RNA) where: Base-Base interactions energy: -1371.806 where: short stacking energy: -555.342 Base-Backbone interact. energy: 0.563 local terms energy: -638.647440 where: bonds (distance) C4'-P energy: -144.163 bonds (distance) P-C4' energy: -145.963 flat angles C4'-P-C4' energy: -120.821 flat angles P-C4'-P energy: -91.557 tors. eta vs tors. theta energy: -136.144 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3050.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.251870 (E_RNA) where: Base-Base interactions energy: -2105.303 where: short stacking energy: -898.145 Base-Backbone interact. energy: -2.787 local terms energy: -947.161570 where: bonds (distance) C4'-P energy: -164.365 bonds (distance) P-C4' energy: -167.654 flat angles C4'-P-C4' energy: -201.453 flat angles P-C4'-P energy: -142.500 tors. eta vs tors. theta energy: -271.189 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2884.729618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.729618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.514276 (E_RNA) where: Base-Base interactions energy: -1934.889 where: short stacking energy: -848.333 Base-Backbone interact. energy: -0.244 local terms energy: -952.381662 where: bonds (distance) C4'-P energy: -183.227 bonds (distance) P-C4' energy: -158.828 flat angles C4'-P-C4' energy: -200.301 flat angles P-C4'-P energy: -145.655 tors. eta vs tors. theta energy: -264.371 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2757.272479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.272479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.105180 (E_RNA) where: Base-Base interactions energy: -1876.831 where: short stacking energy: -822.642 Base-Backbone interact. energy: 5.377 local terms energy: -887.651075 where: bonds (distance) C4'-P energy: -179.267 bonds (distance) P-C4' energy: -165.354 flat angles C4'-P-C4' energy: -190.890 flat angles P-C4'-P energy: -111.809 tors. eta vs tors. theta energy: -240.331 Dist. restrs. and SS energy: 1.833 (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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2681.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.613488 (E_RNA) where: Base-Base interactions energy: -1886.374 where: short stacking energy: -783.890 Base-Backbone interact. energy: -1.421 local terms energy: -805.818552 where: bonds (distance) C4'-P energy: -143.895 bonds (distance) P-C4' energy: -147.011 flat angles C4'-P-C4' energy: -169.958 flat angles P-C4'-P energy: -115.605 tors. eta vs tors. theta energy: -229.349 Dist. restrs. and SS energy: 12.355 (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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2610.971449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.971449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.127173 (E_RNA) where: Base-Base interactions energy: -1807.758 where: short stacking energy: -799.944 Base-Backbone interact. energy: -3.562 local terms energy: -802.807920 where: bonds (distance) C4'-P energy: -151.231 bonds (distance) P-C4' energy: -154.284 flat angles C4'-P-C4' energy: -168.798 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -227.495 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2391.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.651761 (E_RNA) where: Base-Base interactions energy: -1623.170 where: short stacking energy: -715.138 Base-Backbone interact. energy: -1.485 local terms energy: -772.996831 where: bonds (distance) C4'-P energy: -159.749 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -161.876 flat angles P-C4'-P energy: -94.318 tors. eta vs tors. theta energy: -209.799 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2376.436699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.156653 (E_RNA) where: Base-Base interactions energy: -1610.863 where: short stacking energy: -682.031 Base-Backbone interact. energy: 1.425 local terms energy: -769.718811 where: bonds (distance) C4'-P energy: -143.024 bonds (distance) P-C4' energy: -151.307 flat angles C4'-P-C4' energy: -165.714 flat angles P-C4'-P energy: -117.505 tors. eta vs tors. theta energy: -192.170 Dist. restrs. and SS energy: 2.720 (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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2187.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.317856 (E_RNA) where: Base-Base interactions energy: -1513.364 where: short stacking energy: -656.459 Base-Backbone interact. energy: -2.708 local terms energy: -675.245761 where: bonds (distance) C4'-P energy: -127.102 bonds (distance) P-C4' energy: -134.390 flat angles C4'-P-C4' energy: -146.416 flat angles P-C4'-P energy: -90.778 tors. eta vs tors. theta energy: -176.561 Dist. restrs. and SS energy: 3.664 (S_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: -2055.354804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.354804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.450666 (E_RNA) where: Base-Base interactions energy: -1421.731 where: short stacking energy: -588.257 Base-Backbone interact. energy: 4.446 local terms energy: -647.165694 where: bonds (distance) C4'-P energy: -127.138 bonds (distance) P-C4' energy: -131.304 flat angles C4'-P-C4' energy: -148.738 flat angles P-C4'-P energy: -88.016 tors. eta vs tors. theta energy: -151.969 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2002.734343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.734343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.807317 (E_RNA) where: Base-Base interactions energy: -1374.017 where: short stacking energy: -561.838 Base-Backbone interact. energy: 7.710 local terms energy: -646.499708 where: bonds (distance) C4'-P energy: -137.702 bonds (distance) P-C4' energy: -133.659 flat angles C4'-P-C4' energy: -141.441 flat angles P-C4'-P energy: -94.640 tors. eta vs tors. theta energy: -139.058 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -3025.615801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.615801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.068247 (E_RNA) where: Base-Base interactions energy: -2082.248 where: short stacking energy: -885.610 Base-Backbone interact. energy: -0.567 local terms energy: -948.253607 where: bonds (distance) C4'-P energy: -179.452 bonds (distance) P-C4' energy: -170.110 flat angles C4'-P-C4' energy: -196.129 flat angles P-C4'-P energy: -132.008 tors. eta vs tors. theta energy: -270.556 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2852.589439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.589439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.857304 (E_RNA) where: Base-Base interactions energy: -1927.326 where: short stacking energy: -878.279 Base-Backbone interact. energy: -1.966 local terms energy: -927.564813 where: bonds (distance) C4'-P energy: -152.666 bonds (distance) P-C4' energy: -171.119 flat angles C4'-P-C4' energy: -205.288 flat angles P-C4'-P energy: -134.970 tors. eta vs tors. theta energy: -263.522 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2766.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.527919 (E_RNA) where: Base-Base interactions energy: -1906.575 where: short stacking energy: -810.046 Base-Backbone interact. energy: 3.985 local terms energy: -865.937087 where: bonds (distance) C4'-P energy: -168.647 bonds (distance) P-C4' energy: -142.136 flat angles C4'-P-C4' energy: -189.229 flat angles P-C4'-P energy: -125.183 tors. eta vs tors. theta energy: -240.742 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2727.653863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.653863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.845338 (E_RNA) where: Base-Base interactions energy: -1875.978 where: short stacking energy: -825.517 Base-Backbone interact. energy: -1.162 local terms energy: -852.705454 where: bonds (distance) C4'-P energy: -151.057 bonds (distance) P-C4' energy: -148.428 flat angles C4'-P-C4' energy: -189.203 flat angles P-C4'-P energy: -125.233 tors. eta vs tors. theta energy: -238.784 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2552.974974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.974974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.933435 (E_RNA) where: Base-Base interactions energy: -1786.620 where: short stacking energy: -743.891 Base-Backbone interact. energy: -1.934 local terms energy: -771.379042 where: bonds (distance) C4'-P energy: -132.856 bonds (distance) P-C4' energy: -154.717 flat angles C4'-P-C4' energy: -170.583 flat angles P-C4'-P energy: -106.029 tors. eta vs tors. theta energy: -207.194 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2412.743257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.743257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.612604 (E_RNA) where: Base-Base interactions energy: -1650.460 where: short stacking energy: -675.188 Base-Backbone interact. energy: -0.158 local terms energy: -765.993972 where: bonds (distance) C4'-P energy: -149.695 bonds (distance) P-C4' energy: -163.141 flat angles C4'-P-C4' energy: -159.392 flat angles P-C4'-P energy: -105.341 tors. eta vs tors. theta energy: -188.425 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2366.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.101851 (E_RNA) where: Base-Base interactions energy: -1603.890 where: short stacking energy: -682.705 Base-Backbone interact. energy: -3.073 local terms energy: -764.139048 where: bonds (distance) C4'-P energy: -151.840 bonds (distance) P-C4' energy: -148.141 flat angles C4'-P-C4' energy: -170.811 flat angles P-C4'-P energy: -98.993 tors. eta vs tors. theta energy: -194.353 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2181.351378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.872835 (E_RNA) where: Base-Base interactions energy: -1494.450 where: short stacking energy: -624.887 Base-Backbone interact. energy: -0.690 local terms energy: -692.732555 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -149.296 flat angles C4'-P-C4' energy: -161.876 flat angles P-C4'-P energy: -86.842 tors. eta vs tors. theta energy: -163.799 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2062.239009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.239009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.687620 (E_RNA) where: Base-Base interactions energy: -1407.629 where: short stacking energy: -565.842 Base-Backbone interact. energy: -3.763 local terms energy: -659.295937 where: bonds (distance) C4'-P energy: -126.907 bonds (distance) P-C4' energy: -145.583 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -92.220 tors. eta vs tors. theta energy: -154.716 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1983.636754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.636754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.119969 (E_RNA) where: Base-Base interactions energy: -1365.555 where: short stacking energy: -568.300 Base-Backbone interact. energy: -1.628 local terms energy: -624.937009 where: bonds (distance) C4'-P energy: -132.562 bonds (distance) P-C4' energy: -109.349 flat angles C4'-P-C4' energy: -144.673 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -153.662 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3045.002825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.002825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.570574 (E_RNA) where: Base-Base interactions energy: -2105.843 where: short stacking energy: -911.782 Base-Backbone interact. energy: -2.699 local terms energy: -943.029085 where: bonds (distance) C4'-P energy: -164.250 bonds (distance) P-C4' energy: -169.740 flat angles C4'-P-C4' energy: -199.913 flat angles P-C4'-P energy: -141.008 tors. eta vs tors. theta energy: -268.118 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2891.668258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.014435 (E_RNA) where: Base-Base interactions energy: -1949.849 where: short stacking energy: -857.284 Base-Backbone interact. energy: 1.806 local terms energy: -946.970957 where: bonds (distance) C4'-P energy: -166.876 bonds (distance) P-C4' energy: -164.385 flat angles C4'-P-C4' energy: -193.606 flat angles P-C4'-P energy: -141.069 tors. eta vs tors. theta energy: -281.035 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2833.384579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.384579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.270035 (E_RNA) where: Base-Base interactions energy: -1946.837 where: short stacking energy: -851.782 Base-Backbone interact. energy: -0.120 local terms energy: -888.312373 where: bonds (distance) C4'-P energy: -169.527 bonds (distance) P-C4' energy: -150.201 flat angles C4'-P-C4' energy: -187.559 flat angles P-C4'-P energy: -131.258 tors. eta vs tors. theta energy: -249.767 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2682.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.016538 (E_RNA) where: Base-Base interactions energy: -1853.051 where: short stacking energy: -789.564 Base-Backbone interact. energy: 2.578 local terms energy: -835.543591 where: bonds (distance) C4'-P energy: -161.056 bonds (distance) P-C4' energy: -149.611 flat angles C4'-P-C4' energy: -170.909 flat angles P-C4'-P energy: -115.798 tors. eta vs tors. theta energy: -238.169 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2450.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.763907 (E_RNA) where: Base-Base interactions energy: -1642.138 where: short stacking energy: -699.720 Base-Backbone interact. energy: -1.123 local terms energy: -811.503119 where: bonds (distance) C4'-P energy: -143.033 bonds (distance) P-C4' energy: -162.145 flat angles C4'-P-C4' energy: -169.302 flat angles P-C4'-P energy: -114.246 tors. eta vs tors. theta energy: -222.777 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2514.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.015121 (E_RNA) where: Base-Base interactions energy: -1730.672 where: short stacking energy: -713.864 Base-Backbone interact. energy: -2.113 local terms energy: -793.230151 where: bonds (distance) C4'-P energy: -131.731 bonds (distance) P-C4' energy: -149.801 flat angles C4'-P-C4' energy: -171.971 flat angles P-C4'-P energy: -118.577 tors. eta vs tors. theta energy: -221.150 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2396.086608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.086608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.304229 (E_RNA) where: Base-Base interactions energy: -1652.236 where: short stacking energy: -691.753 Base-Backbone interact. energy: -4.023 local terms energy: -746.045035 where: bonds (distance) C4'-P energy: -134.739 bonds (distance) P-C4' energy: -131.874 flat angles C4'-P-C4' energy: -160.882 flat angles P-C4'-P energy: -119.022 tors. eta vs tors. theta energy: -199.528 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2240.076891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.322014 (E_RNA) where: Base-Base interactions energy: -1518.485 where: short stacking energy: -622.444 Base-Backbone interact. energy: 2.528 local terms energy: -728.364332 where: bonds (distance) C4'-P energy: -135.143 bonds (distance) P-C4' energy: -155.450 flat angles C4'-P-C4' energy: -164.261 flat angles P-C4'-P energy: -92.685 tors. eta vs tors. theta energy: -180.825 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2102.034297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.034297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.600359 (E_RNA) where: Base-Base interactions energy: -1442.501 where: short stacking energy: -566.460 Base-Backbone interact. energy: -1.556 local terms energy: -671.544273 where: bonds (distance) C4'-P energy: -138.961 bonds (distance) P-C4' energy: -148.543 flat angles C4'-P-C4' energy: -144.218 flat angles P-C4'-P energy: -85.319 tors. eta vs tors. theta energy: -154.503 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1972.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.446992 (E_RNA) where: Base-Base interactions energy: -1368.887 where: short stacking energy: -582.208 Base-Backbone interact. energy: 1.717 local terms energy: -613.276578 where: bonds (distance) C4'-P energy: -113.267 bonds (distance) P-C4' energy: -122.571 flat angles C4'-P-C4' energy: -138.039 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -157.010 Dist. restrs. and SS energy: 8.409 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3043.461069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.461069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.786975 (E_RNA) where: Base-Base interactions energy: -2105.977 where: short stacking energy: -919.314 Base-Backbone interact. energy: -2.547 local terms energy: -938.263230 where: bonds (distance) C4'-P energy: -161.842 bonds (distance) P-C4' energy: -162.058 flat angles C4'-P-C4' energy: -215.945 flat angles P-C4'-P energy: -131.351 tors. eta vs tors. theta energy: -267.068 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2932.530124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.530124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.131071 (E_RNA) where: Base-Base interactions energy: -2058.247 where: short stacking energy: -880.325 Base-Backbone interact. energy: -1.440 local terms energy: -874.444417 where: bonds (distance) C4'-P energy: -141.935 bonds (distance) P-C4' energy: -169.633 flat angles C4'-P-C4' energy: -192.496 flat angles P-C4'-P energy: -124.736 tors. eta vs tors. theta energy: -245.644 Dist. restrs. and SS energy: 1.601 (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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2797.804876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.804876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.542412 (E_RNA) where: Base-Base interactions energy: -1898.556 where: short stacking energy: -845.059 Base-Backbone interact. energy: -3.177 local terms energy: -898.808931 where: bonds (distance) C4'-P energy: -150.202 bonds (distance) P-C4' energy: -168.809 flat angles C4'-P-C4' energy: -190.677 flat angles P-C4'-P energy: -114.524 tors. eta vs tors. theta energy: -274.597 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2694.120763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.120763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.809107 (E_RNA) where: Base-Base interactions energy: -1819.676 where: short stacking energy: -802.253 Base-Backbone interact. energy: -2.836 local terms energy: -875.297474 where: bonds (distance) C4'-P energy: -169.628 bonds (distance) P-C4' energy: -151.177 flat angles C4'-P-C4' energy: -185.261 flat angles P-C4'-P energy: -124.692 tors. eta vs tors. theta energy: -244.540 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2491.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.523415 (E_RNA) where: Base-Base interactions energy: -1700.155 where: short stacking energy: -734.417 Base-Backbone interact. energy: 0.333 local terms energy: -794.701652 where: bonds (distance) C4'-P energy: -154.388 bonds (distance) P-C4' energy: -145.799 flat angles C4'-P-C4' energy: -176.419 flat angles P-C4'-P energy: -108.071 tors. eta vs tors. theta energy: -210.024 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2460.895248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.895248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.899954 (E_RNA) where: Base-Base interactions energy: -1709.069 where: short stacking energy: -693.590 Base-Backbone interact. energy: -1.287 local terms energy: -758.543842 where: bonds (distance) C4'-P energy: -126.974 bonds (distance) P-C4' energy: -164.527 flat angles C4'-P-C4' energy: -164.474 flat angles P-C4'-P energy: -112.441 tors. eta vs tors. theta energy: -190.128 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2364.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.145744 (E_RNA) where: Base-Base interactions energy: -1619.430 where: short stacking energy: -675.546 Base-Backbone interact. energy: 0.818 local terms energy: -748.533219 where: bonds (distance) C4'-P energy: -150.186 bonds (distance) P-C4' energy: -149.162 flat angles C4'-P-C4' energy: -154.812 flat angles P-C4'-P energy: -93.146 tors. eta vs tors. theta energy: -201.227 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2232.318377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.318377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.623635 (E_RNA) where: Base-Base interactions energy: -1499.054 where: short stacking energy: -628.351 Base-Backbone interact. energy: 0.331 local terms energy: -736.899909 where: bonds (distance) C4'-P energy: -147.559 bonds (distance) P-C4' energy: -152.051 flat angles C4'-P-C4' energy: -160.828 flat angles P-C4'-P energy: -92.140 tors. eta vs tors. theta energy: -184.321 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2076.523023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.523023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.084530 (E_RNA) where: Base-Base interactions energy: -1461.182 where: short stacking energy: -591.615 Base-Backbone interact. energy: -0.583 local terms energy: -619.319683 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -112.425 flat angles C4'-P-C4' energy: -144.323 flat angles P-C4'-P energy: -93.543 tors. eta vs tors. theta energy: -140.468 Dist. restrs. and SS energy: 4.562 (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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -2011.200975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.200975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.816435 (E_RNA) where: Base-Base interactions energy: -1357.766 where: short stacking energy: -561.983 Base-Backbone interact. energy: -0.206 local terms energy: -668.844219 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -135.754 flat angles C4'-P-C4' energy: -139.532 flat angles P-C4'-P energy: -102.176 tors. eta vs tors. theta energy: -144.651 Dist. restrs. and SS energy: 15.615 (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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3049.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.512639 (E_RNA) where: Base-Base interactions energy: -2093.507 where: short stacking energy: -892.631 Base-Backbone interact. energy: -4.224 local terms energy: -956.781867 where: bonds (distance) C4'-P energy: -167.589 bonds (distance) P-C4' energy: -187.272 flat angles C4'-P-C4' energy: -191.309 flat angles P-C4'-P energy: -139.181 tors. eta vs tors. theta energy: -271.431 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2913.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.905389 (E_RNA) where: Base-Base interactions energy: -1972.972 where: short stacking energy: -858.234 Base-Backbone interact. energy: -0.500 local terms energy: -943.433499 where: bonds (distance) C4'-P energy: -166.367 bonds (distance) P-C4' energy: -174.463 flat angles C4'-P-C4' energy: -190.927 flat angles P-C4'-P energy: -146.494 tors. eta vs tors. theta energy: -265.182 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2852.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.045194 (E_RNA) where: Base-Base interactions energy: -1944.018 where: short stacking energy: -885.952 Base-Backbone interact. energy: 1.493 local terms energy: -912.519381 where: bonds (distance) C4'-P energy: -146.710 bonds (distance) P-C4' energy: -167.058 flat angles C4'-P-C4' energy: -190.759 flat angles P-C4'-P energy: -131.637 tors. eta vs tors. theta energy: -276.355 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2691.296743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.296743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.438027 (E_RNA) where: Base-Base interactions energy: -1822.085 where: short stacking energy: -803.654 Base-Backbone interact. energy: -3.969 local terms energy: -868.384301 where: bonds (distance) C4'-P energy: -149.905 bonds (distance) P-C4' energy: -169.886 flat angles C4'-P-C4' energy: -184.457 flat angles P-C4'-P energy: -123.908 tors. eta vs tors. theta energy: -240.228 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2498.090207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.090207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.534279 (E_RNA) where: Base-Base interactions energy: -1690.645 where: short stacking energy: -710.519 Base-Backbone interact. energy: 1.187 local terms energy: -813.076607 where: bonds (distance) C4'-P energy: -153.259 bonds (distance) P-C4' energy: -168.464 flat angles C4'-P-C4' energy: -159.204 flat angles P-C4'-P energy: -130.568 tors. eta vs tors. theta energy: -201.581 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2433.110586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.110586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.367851 (E_RNA) where: Base-Base interactions energy: -1676.240 where: short stacking energy: -670.825 Base-Backbone interact. energy: -3.463 local terms energy: -767.665309 where: bonds (distance) C4'-P energy: -155.737 bonds (distance) P-C4' energy: -147.233 flat angles C4'-P-C4' energy: -158.557 flat angles P-C4'-P energy: -120.157 tors. eta vs tors. theta energy: -185.981 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2312.370488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.370488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.554802 (E_RNA) where: Base-Base interactions energy: -1580.517 where: short stacking energy: -680.679 Base-Backbone interact. energy: -3.644 local terms energy: -731.393784 where: bonds (distance) C4'-P energy: -132.038 bonds (distance) P-C4' energy: -136.136 flat angles C4'-P-C4' energy: -171.786 flat angles P-C4'-P energy: -92.005 tors. eta vs tors. theta energy: -199.429 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2185.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.791867 (E_RNA) where: Base-Base interactions energy: -1503.278 where: short stacking energy: -640.769 Base-Backbone interact. energy: 0.956 local terms energy: -688.470236 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -138.064 flat angles C4'-P-C4' energy: -148.527 flat angles P-C4'-P energy: -105.078 tors. eta vs tors. theta energy: -164.442 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2049.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.654166 (E_RNA) where: Base-Base interactions energy: -1405.363 where: short stacking energy: -568.458 Base-Backbone interact. energy: 5.924 local terms energy: -661.215714 where: bonds (distance) C4'-P energy: -120.595 bonds (distance) P-C4' energy: -148.570 flat angles C4'-P-C4' energy: -140.455 flat angles P-C4'-P energy: -105.581 tors. eta vs tors. theta energy: -146.016 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1937.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.485607 (E_RNA) where: Base-Base interactions energy: -1311.464 where: short stacking energy: -537.329 Base-Backbone interact. energy: 9.805 local terms energy: -646.826199 where: bonds (distance) C4'-P energy: -140.967 bonds (distance) P-C4' energy: -154.550 flat angles C4'-P-C4' energy: -144.241 flat angles P-C4'-P energy: -84.236 tors. eta vs tors. theta energy: -122.832 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3037.471039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.894947 (E_RNA) where: Base-Base interactions energy: -2095.610 where: short stacking energy: -907.748 Base-Backbone interact. energy: -3.882 local terms energy: -943.402243 where: bonds (distance) C4'-P energy: -168.506 bonds (distance) P-C4' energy: -165.583 flat angles C4'-P-C4' energy: -192.359 flat angles P-C4'-P energy: -134.881 tors. eta vs tors. theta energy: -282.073 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2914.454927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.454927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.137414 (E_RNA) where: Base-Base interactions energy: -2027.582 where: short stacking energy: -854.762 Base-Backbone interact. energy: 1.230 local terms energy: -890.785110 where: bonds (distance) C4'-P energy: -162.269 bonds (distance) P-C4' energy: -167.539 flat angles C4'-P-C4' energy: -188.417 flat angles P-C4'-P energy: -124.603 tors. eta vs tors. theta energy: -247.957 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2815.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.759211 (E_RNA) where: Base-Base interactions energy: -1927.597 where: short stacking energy: -803.650 Base-Backbone interact. energy: -0.272 local terms energy: -889.890714 where: bonds (distance) C4'-P energy: -164.825 bonds (distance) P-C4' energy: -161.502 flat angles C4'-P-C4' energy: -194.460 flat angles P-C4'-P energy: -128.873 tors. eta vs tors. theta energy: -240.231 Dist. restrs. and SS energy: 2.089 (S_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: 219 Temperature: 1.050000 Total energy: -2680.542580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.542580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.898397 (E_RNA) where: Base-Base interactions energy: -1827.079 where: short stacking energy: -797.646 Base-Backbone interact. energy: -2.886 local terms energy: -853.933335 where: bonds (distance) C4'-P energy: -149.769 bonds (distance) P-C4' energy: -156.678 flat angles C4'-P-C4' energy: -178.151 flat angles P-C4'-P energy: -130.664 tors. eta vs tors. theta energy: -238.671 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2507.999171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.999171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.229300 (E_RNA) where: Base-Base interactions energy: -1711.218 where: short stacking energy: -730.943 Base-Backbone interact. energy: 9.853 local terms energy: -808.863812 where: bonds (distance) C4'-P energy: -168.048 bonds (distance) P-C4' energy: -142.197 flat angles C4'-P-C4' energy: -174.001 flat angles P-C4'-P energy: -111.676 tors. eta vs tors. theta energy: -212.942 Dist. restrs. and SS energy: 2.230 (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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2393.408085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.408085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.108395 (E_RNA) where: Base-Base interactions energy: -1667.912 where: short stacking energy: -707.132 Base-Backbone interact. energy: -3.875 local terms energy: -731.322081 where: bonds (distance) C4'-P energy: -139.114 bonds (distance) P-C4' energy: -125.822 flat angles C4'-P-C4' energy: -160.034 flat angles P-C4'-P energy: -110.015 tors. eta vs tors. theta energy: -196.337 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2268.446047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.446047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.482129 (E_RNA) where: Base-Base interactions energy: -1569.769 where: short stacking energy: -618.783 Base-Backbone interact. energy: 0.225 local terms energy: -700.938188 where: bonds (distance) C4'-P energy: -137.740 bonds (distance) P-C4' energy: -133.015 flat angles C4'-P-C4' energy: -153.230 flat angles P-C4'-P energy: -114.717 tors. eta vs tors. theta energy: -162.236 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2153.905305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.905305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.385266 (E_RNA) where: Base-Base interactions energy: -1472.163 where: short stacking energy: -624.011 Base-Backbone interact. energy: -3.884 local terms energy: -688.338909 where: bonds (distance) C4'-P energy: -131.919 bonds (distance) P-C4' energy: -135.743 flat angles C4'-P-C4' energy: -157.499 flat angles P-C4'-P energy: -101.284 tors. eta vs tors. theta energy: -161.893 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2075.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.749254 (E_RNA) where: Base-Base interactions energy: -1420.854 where: short stacking energy: -558.720 Base-Backbone interact. energy: -0.218 local terms energy: -660.676967 where: bonds (distance) C4'-P energy: -133.832 bonds (distance) P-C4' energy: -134.629 flat angles C4'-P-C4' energy: -167.511 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -128.522 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1918.459561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.459561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.116417 (E_RNA) where: Base-Base interactions energy: -1300.386 where: short stacking energy: -535.069 Base-Backbone interact. energy: -0.473 local terms energy: -632.257961 where: bonds (distance) C4'-P energy: -123.074 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -156.944 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -133.003 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3023.178900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.178900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.092949 (E_RNA) where: Base-Base interactions energy: -2082.746 where: short stacking energy: -887.180 Base-Backbone interact. energy: -2.335 local terms energy: -944.011779 where: bonds (distance) C4'-P energy: -163.027 bonds (distance) P-C4' energy: -170.323 flat angles C4'-P-C4' energy: -199.696 flat angles P-C4'-P energy: -145.389 tors. eta vs tors. theta energy: -265.577 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2913.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.333699 (E_RNA) where: Base-Base interactions energy: -2046.274 where: short stacking energy: -871.844 Base-Backbone interact. energy: 4.968 local terms energy: -874.028327 where: bonds (distance) C4'-P energy: -153.206 bonds (distance) P-C4' energy: -158.959 flat angles C4'-P-C4' energy: -189.429 flat angles P-C4'-P energy: -123.738 tors. eta vs tors. theta energy: -248.697 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2826.612998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.612998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.698359 (E_RNA) where: Base-Base interactions energy: -1950.810 where: short stacking energy: -845.450 Base-Backbone interact. energy: 1.713 local terms energy: -880.601207 where: bonds (distance) C4'-P energy: -152.092 bonds (distance) P-C4' energy: -161.780 flat angles C4'-P-C4' energy: -179.236 flat angles P-C4'-P energy: -120.604 tors. eta vs tors. theta energy: -266.889 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2673.987653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.987653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.893115 (E_RNA) where: Base-Base interactions energy: -1816.182 where: short stacking energy: -808.876 Base-Backbone interact. energy: -4.300 local terms energy: -856.411101 where: bonds (distance) C4'-P energy: -146.002 bonds (distance) P-C4' energy: -157.262 flat angles C4'-P-C4' energy: -186.769 flat angles P-C4'-P energy: -123.582 tors. eta vs tors. theta energy: -242.797 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2485.452668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.452668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.145055 (E_RNA) where: Base-Base interactions energy: -1690.561 where: short stacking energy: -715.972 Base-Backbone interact. energy: -2.939 local terms energy: -796.644759 where: bonds (distance) C4'-P energy: -170.271 bonds (distance) P-C4' energy: -135.514 flat angles C4'-P-C4' energy: -169.995 flat angles P-C4'-P energy: -102.976 tors. eta vs tors. theta energy: -217.888 Dist. restrs. and SS energy: 4.692 (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: 220 Temperature: 1.150000 Total energy: -2387.468468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.468468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.457224 (E_RNA) where: Base-Base interactions energy: -1636.372 where: short stacking energy: -650.883 Base-Backbone interact. energy: -7.237 local terms energy: -749.848103 where: bonds (distance) C4'-P energy: -143.661 bonds (distance) P-C4' energy: -148.473 flat angles C4'-P-C4' energy: -166.447 flat angles P-C4'-P energy: -110.766 tors. eta vs tors. theta energy: -180.502 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2257.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.686673 (E_RNA) where: Base-Base interactions energy: -1530.307 where: short stacking energy: -677.815 Base-Backbone interact. energy: -4.463 local terms energy: -725.916931 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -124.277 flat angles C4'-P-C4' energy: -170.907 flat angles P-C4'-P energy: -105.081 tors. eta vs tors. theta energy: -189.162 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2186.891742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.891742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.900955 (E_RNA) where: Base-Base interactions energy: -1492.979 where: short stacking energy: -612.505 Base-Backbone interact. energy: 5.211 local terms energy: -704.133042 where: bonds (distance) C4'-P energy: -148.577 bonds (distance) P-C4' energy: -138.317 flat angles C4'-P-C4' energy: -159.394 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -165.961 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2005.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.471700 (E_RNA) where: Base-Base interactions energy: -1384.260 where: short stacking energy: -575.716 Base-Backbone interact. energy: 4.642 local terms energy: -635.853607 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -126.224 flat angles C4'-P-C4' energy: -153.976 flat angles P-C4'-P energy: -84.997 tors. eta vs tors. theta energy: -139.021 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1891.561671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.561671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.205023 (E_RNA) where: Base-Base interactions energy: -1275.337 where: short stacking energy: -527.938 Base-Backbone interact. energy: 3.549 local terms energy: -631.416448 where: bonds (distance) C4'-P energy: -143.695 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -134.298 flat angles P-C4'-P energy: -89.202 tors. eta vs tors. theta energy: -124.978 Dist. restrs. and SS energy: 11.643 (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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3055.059591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.059591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.435538 (E_RNA) where: Base-Base interactions energy: -2101.136 where: short stacking energy: -895.351 Base-Backbone interact. energy: -2.117 local terms energy: -960.182968 where: bonds (distance) C4'-P energy: -178.622 bonds (distance) P-C4' energy: -176.630 flat angles C4'-P-C4' energy: -203.505 flat angles P-C4'-P energy: -129.503 tors. eta vs tors. theta energy: -271.924 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2944.219442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.219442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.280038 (E_RNA) where: Base-Base interactions energy: -2024.132 where: short stacking energy: -870.238 Base-Backbone interact. energy: -3.612 local terms energy: -918.535994 where: bonds (distance) C4'-P energy: -166.243 bonds (distance) P-C4' energy: -179.743 flat angles C4'-P-C4' energy: -193.208 flat angles P-C4'-P energy: -121.551 tors. eta vs tors. theta energy: -257.791 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2818.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.581858 (E_RNA) where: Base-Base interactions energy: -1963.655 where: short stacking energy: -859.440 Base-Backbone interact. energy: 3.365 local terms energy: -860.292510 where: bonds (distance) C4'-P energy: -138.969 bonds (distance) P-C4' energy: -156.234 flat angles C4'-P-C4' energy: -182.758 flat angles P-C4'-P energy: -128.035 tors. eta vs tors. theta energy: -254.297 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2668.697096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.697096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.331247 (E_RNA) where: Base-Base interactions energy: -1826.203 where: short stacking energy: -816.344 Base-Backbone interact. energy: -1.440 local terms energy: -843.687738 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -135.540 flat angles C4'-P-C4' energy: -185.761 flat angles P-C4'-P energy: -128.377 tors. eta vs tors. theta energy: -244.604 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2531.141976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.141976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.806973 (E_RNA) where: Base-Base interactions energy: -1740.239 where: short stacking energy: -757.261 Base-Backbone interact. energy: -1.347 local terms energy: -792.221075 where: bonds (distance) C4'-P energy: -157.312 bonds (distance) P-C4' energy: -137.406 flat angles C4'-P-C4' energy: -161.539 flat angles P-C4'-P energy: -116.397 tors. eta vs tors. theta energy: -219.567 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2371.854041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.854041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.279788 (E_RNA) where: Base-Base interactions energy: -1631.298 where: short stacking energy: -663.037 Base-Backbone interact. energy: -5.092 local terms energy: -742.889975 where: bonds (distance) C4'-P energy: -133.035 bonds (distance) P-C4' energy: -148.674 flat angles C4'-P-C4' energy: -145.588 flat angles P-C4'-P energy: -114.309 tors. eta vs tors. theta energy: -201.284 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2292.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.449149 (E_RNA) where: Base-Base interactions energy: -1588.641 where: short stacking energy: -647.918 Base-Backbone interact. energy: 0.150 local terms energy: -714.958632 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -127.006 flat angles C4'-P-C4' energy: -165.999 flat angles P-C4'-P energy: -107.574 tors. eta vs tors. theta energy: -179.930 Dist. restrs. and SS energy: 10.594 (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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2171.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.991094 (E_RNA) where: Base-Base interactions energy: -1505.851 where: short stacking energy: -631.348 Base-Backbone interact. energy: 1.895 local terms energy: -674.035877 where: bonds (distance) C4'-P energy: -137.535 bonds (distance) P-C4' energy: -132.120 flat angles C4'-P-C4' energy: -157.736 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -154.661 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2061.150368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.150368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.018529 (E_RNA) where: Base-Base interactions energy: -1403.801 where: short stacking energy: -555.492 Base-Backbone interact. energy: 7.107 local terms energy: -673.324574 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -165.187 flat angles C4'-P-C4' energy: -149.918 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -139.871 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -2016.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.954149 (E_RNA) where: Base-Base interactions energy: -1393.772 where: short stacking energy: -550.192 Base-Backbone interact. energy: -2.629 local terms energy: -629.552831 where: bonds (distance) C4'-P energy: -103.924 bonds (distance) P-C4' energy: -139.759 flat angles C4'-P-C4' energy: -150.396 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -141.254 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -3043.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.246962 (E_RNA) where: Base-Base interactions energy: -2109.993 where: short stacking energy: -893.916 Base-Backbone interact. energy: -6.652 local terms energy: -933.602699 where: bonds (distance) C4'-P energy: -150.280 bonds (distance) P-C4' energy: -169.693 flat angles C4'-P-C4' energy: -193.581 flat angles P-C4'-P energy: -144.026 tors. eta vs tors. theta energy: -276.022 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2953.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.840910 (E_RNA) where: Base-Base interactions energy: -2029.554 where: short stacking energy: -874.257 Base-Backbone interact. energy: -1.525 local terms energy: -924.761327 where: bonds (distance) C4'-P energy: -170.728 bonds (distance) P-C4' energy: -159.937 flat angles C4'-P-C4' energy: -200.529 flat angles P-C4'-P energy: -141.014 tors. eta vs tors. theta energy: -252.553 Dist. restrs. and SS energy: 2.422 (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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2823.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.419030 (E_RNA) where: Base-Base interactions energy: -1924.840 where: short stacking energy: -839.373 Base-Backbone interact. energy: -2.350 local terms energy: -898.229313 where: bonds (distance) C4'-P energy: -151.987 bonds (distance) P-C4' energy: -180.729 flat angles C4'-P-C4' energy: -197.907 flat angles P-C4'-P energy: -117.691 tors. eta vs tors. theta energy: -249.916 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2697.889072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.889072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.427033 (E_RNA) where: Base-Base interactions energy: -1861.313 where: short stacking energy: -802.444 Base-Backbone interact. energy: -0.132 local terms energy: -840.981088 where: bonds (distance) C4'-P energy: -162.059 bonds (distance) P-C4' energy: -159.904 flat angles C4'-P-C4' energy: -179.098 flat angles P-C4'-P energy: -96.354 tors. eta vs tors. theta energy: -243.566 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2507.506242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.506242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.507763 (E_RNA) where: Base-Base interactions energy: -1717.048 where: short stacking energy: -762.034 Base-Backbone interact. energy: -2.810 local terms energy: -790.650588 where: bonds (distance) C4'-P energy: -122.982 bonds (distance) P-C4' energy: -156.356 flat angles C4'-P-C4' energy: -173.471 flat angles P-C4'-P energy: -123.987 tors. eta vs tors. theta energy: -213.855 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2399.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.415497 (E_RNA) where: Base-Base interactions energy: -1650.190 where: short stacking energy: -662.776 Base-Backbone interact. energy: -5.566 local terms energy: -752.659512 where: bonds (distance) C4'-P energy: -131.905 bonds (distance) P-C4' energy: -143.607 flat angles C4'-P-C4' energy: -162.241 flat angles P-C4'-P energy: -122.061 tors. eta vs tors. theta energy: -192.845 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2308.398903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.398903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.706765 (E_RNA) where: Base-Base interactions energy: -1561.682 where: short stacking energy: -662.215 Base-Backbone interact. energy: -2.308 local terms energy: -750.716727 where: bonds (distance) C4'-P energy: -134.144 bonds (distance) P-C4' energy: -144.103 flat angles C4'-P-C4' energy: -167.399 flat angles P-C4'-P energy: -109.572 tors. eta vs tors. theta energy: -195.499 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. 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: -2192.600238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.600238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.218414 (E_RNA) where: Base-Base interactions energy: -1535.380 where: short stacking energy: -641.096 Base-Backbone interact. energy: -1.897 local terms energy: -660.941347 where: bonds (distance) C4'-P energy: -133.916 bonds (distance) P-C4' energy: -127.024 flat angles C4'-P-C4' energy: -155.233 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -167.505 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2096.909001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.909001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.853415 (E_RNA) where: Base-Base interactions energy: -1452.761 where: short stacking energy: -593.737 Base-Backbone interact. energy: -0.746 local terms energy: -652.345946 where: bonds (distance) C4'-P energy: -125.752 bonds (distance) P-C4' energy: -117.607 flat angles C4'-P-C4' energy: -151.375 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -154.133 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1949.938920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.938920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.511125 (E_RNA) where: Base-Base interactions energy: -1334.397 where: short stacking energy: -536.813 Base-Backbone interact. energy: 0.028 local terms energy: -628.142146 where: bonds (distance) C4'-P energy: -129.233 bonds (distance) P-C4' energy: -132.029 flat angles C4'-P-C4' energy: -157.588 flat angles P-C4'-P energy: -78.092 tors. eta vs tors. theta energy: -131.199 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3068.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.611912 (E_RNA) where: Base-Base interactions energy: -2118.440 where: short stacking energy: -910.863 Base-Backbone interact. energy: 1.088 local terms energy: -956.260013 where: bonds (distance) C4'-P energy: -160.813 bonds (distance) P-C4' energy: -177.094 flat angles C4'-P-C4' energy: -208.342 flat angles P-C4'-P energy: -134.528 tors. eta vs tors. theta energy: -275.484 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2909.944900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.944900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.851630 (E_RNA) where: Base-Base interactions energy: -2009.187 where: short stacking energy: -876.654 Base-Backbone interact. energy: -4.191 local terms energy: -898.473563 where: bonds (distance) C4'-P energy: -171.572 bonds (distance) P-C4' energy: -168.455 flat angles C4'-P-C4' energy: -181.228 flat angles P-C4'-P energy: -127.490 tors. eta vs tors. theta energy: -249.729 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2851.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.431285 (E_RNA) where: Base-Base interactions energy: -1967.000 where: short stacking energy: -876.039 Base-Backbone interact. energy: -2.395 local terms energy: -885.035786 where: bonds (distance) C4'-P energy: -154.657 bonds (distance) P-C4' energy: -147.145 flat angles C4'-P-C4' energy: -201.880 flat angles P-C4'-P energy: -116.431 tors. eta vs tors. theta energy: -264.922 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2679.287037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.287037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.709469 (E_RNA) where: Base-Base interactions energy: -1838.741 where: short stacking energy: -802.407 Base-Backbone interact. energy: -2.726 local terms energy: -841.242800 where: bonds (distance) C4'-P energy: -146.492 bonds (distance) P-C4' energy: -161.353 flat angles C4'-P-C4' energy: -169.415 flat angles P-C4'-P energy: -113.565 tors. eta vs tors. theta energy: -250.418 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2511.731157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.731157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.547691 (E_RNA) where: Base-Base interactions energy: -1726.110 where: short stacking energy: -750.790 Base-Backbone interact. energy: -1.054 local terms energy: -788.382950 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -159.257 flat angles C4'-P-C4' energy: -171.898 flat angles P-C4'-P energy: -111.758 tors. eta vs tors. theta energy: -216.076 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2373.798390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.798390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.914333 (E_RNA) where: Base-Base interactions energy: -1624.864 where: short stacking energy: -674.440 Base-Backbone interact. energy: -5.187 local terms energy: -749.863102 where: bonds (distance) C4'-P energy: -148.894 bonds (distance) P-C4' energy: -148.510 flat angles C4'-P-C4' energy: -164.701 flat angles P-C4'-P energy: -100.905 tors. eta vs tors. theta energy: -186.853 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2277.760753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.293342 (E_RNA) where: Base-Base interactions energy: -1561.123 where: short stacking energy: -666.338 Base-Backbone interact. energy: -0.790 local terms energy: -722.380452 where: bonds (distance) C4'-P energy: -105.296 bonds (distance) P-C4' energy: -142.625 flat angles C4'-P-C4' energy: -160.419 flat angles P-C4'-P energy: -112.992 tors. eta vs tors. theta energy: -201.048 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2132.651097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.651097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.342302 (E_RNA) where: Base-Base interactions energy: -1488.503 where: short stacking energy: -615.217 Base-Backbone interact. energy: -1.427 local terms energy: -653.412459 where: bonds (distance) C4'-P energy: -112.856 bonds (distance) P-C4' energy: -139.422 flat angles C4'-P-C4' energy: -141.220 flat angles P-C4'-P energy: -105.295 tors. eta vs tors. theta energy: -154.619 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2086.272716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.272716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.313736 (E_RNA) where: Base-Base interactions energy: -1407.837 where: short stacking energy: -583.963 Base-Backbone interact. energy: -5.200 local terms energy: -680.276434 where: bonds (distance) C4'-P energy: -128.358 bonds (distance) P-C4' energy: -130.954 flat angles C4'-P-C4' energy: -154.424 flat angles P-C4'-P energy: -108.918 tors. eta vs tors. theta energy: -157.622 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1908.614098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.614098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.249214 (E_RNA) where: Base-Base interactions energy: -1302.299 where: short stacking energy: -502.761 Base-Backbone interact. energy: -0.362 local terms energy: -618.588390 where: bonds (distance) C4'-P energy: -131.073 bonds (distance) P-C4' energy: -126.403 flat angles C4'-P-C4' energy: -146.912 flat angles P-C4'-P energy: -98.511 tors. eta vs tors. theta energy: -115.689 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -3027.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.626295 (E_RNA) where: Base-Base interactions energy: -2091.676 where: short stacking energy: -890.999 Base-Backbone interact. energy: -4.566 local terms energy: -937.384563 where: bonds (distance) C4'-P energy: -166.398 bonds (distance) P-C4' energy: -163.826 flat angles C4'-P-C4' energy: -200.491 flat angles P-C4'-P energy: -141.597 tors. eta vs tors. theta energy: -265.073 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2928.429970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.429970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.457343 (E_RNA) where: Base-Base interactions energy: -2025.672 where: short stacking energy: -888.019 Base-Backbone interact. energy: 2.120 local terms energy: -906.905967 where: bonds (distance) C4'-P energy: -171.048 bonds (distance) P-C4' energy: -165.672 flat angles C4'-P-C4' energy: -194.491 flat angles P-C4'-P energy: -114.616 tors. eta vs tors. theta energy: -261.080 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2824.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.671815 (E_RNA) where: Base-Base interactions energy: -1968.269 where: short stacking energy: -886.094 Base-Backbone interact. energy: -1.387 local terms energy: -858.015414 where: bonds (distance) C4'-P energy: -152.491 bonds (distance) P-C4' energy: -139.556 flat angles C4'-P-C4' energy: -185.585 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -270.166 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: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2713.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.669973 (E_RNA) where: Base-Base interactions energy: -1876.346 where: short stacking energy: -809.622 Base-Backbone interact. energy: -0.081 local terms energy: -841.242128 where: bonds (distance) C4'-P energy: -158.023 bonds (distance) P-C4' energy: -132.688 flat angles C4'-P-C4' energy: -191.381 flat angles P-C4'-P energy: -119.988 tors. eta vs tors. theta energy: -239.162 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2537.149390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.149390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.623850 (E_RNA) where: Base-Base interactions energy: -1719.339 where: short stacking energy: -746.352 Base-Backbone interact. energy: -5.012 local terms energy: -817.272326 where: bonds (distance) C4'-P energy: -151.898 bonds (distance) P-C4' energy: -152.316 flat angles C4'-P-C4' energy: -178.492 flat angles P-C4'-P energy: -117.654 tors. eta vs tors. theta energy: -216.912 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2409.814533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.814533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.445945 (E_RNA) where: Base-Base interactions energy: -1654.207 where: short stacking energy: -683.578 Base-Backbone interact. energy: -2.460 local terms energy: -757.779314 where: bonds (distance) C4'-P energy: -148.221 bonds (distance) P-C4' energy: -131.272 flat angles C4'-P-C4' energy: -187.072 flat angles P-C4'-P energy: -111.197 tors. eta vs tors. theta energy: -180.018 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2241.262394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.262394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.826168 (E_RNA) where: Base-Base interactions energy: -1563.693 where: short stacking energy: -658.012 Base-Backbone interact. energy: 7.938 local terms energy: -689.070775 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -132.773 flat angles C4'-P-C4' energy: -141.529 flat angles P-C4'-P energy: -101.451 tors. eta vs tors. theta energy: -184.661 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2167.281549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.281549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.061308 (E_RNA) where: Base-Base interactions energy: -1457.084 where: short stacking energy: -604.238 Base-Backbone interact. energy: -2.442 local terms energy: -712.535783 where: bonds (distance) C4'-P energy: -146.453 bonds (distance) P-C4' energy: -144.890 flat angles C4'-P-C4' energy: -161.179 flat angles P-C4'-P energy: -92.365 tors. eta vs tors. theta energy: -167.648 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2109.168904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.168904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.879417 (E_RNA) where: Base-Base interactions energy: -1426.584 where: short stacking energy: -568.323 Base-Backbone interact. energy: -2.242 local terms energy: -687.053261 where: bonds (distance) C4'-P energy: -137.217 bonds (distance) P-C4' energy: -137.446 flat angles C4'-P-C4' energy: -154.539 flat angles P-C4'-P energy: -100.798 tors. eta vs tors. theta energy: -157.053 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1933.256596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.256596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.130537 (E_RNA) where: Base-Base interactions energy: -1351.725 where: short stacking energy: -540.587 Base-Backbone interact. energy: 0.423 local terms energy: -596.829016 where: bonds (distance) C4'-P energy: -113.271 bonds (distance) P-C4' energy: -125.236 flat angles C4'-P-C4' energy: -154.691 flat angles P-C4'-P energy: -71.074 tors. eta vs tors. theta energy: -132.556 Dist. restrs. and SS energy: 14.874 (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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -3026.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.584809 (E_RNA) where: Base-Base interactions energy: -2104.388 where: short stacking energy: -885.507 Base-Backbone interact. energy: -2.735 local terms energy: -926.461890 where: bonds (distance) C4'-P energy: -160.435 bonds (distance) P-C4' energy: -162.316 flat angles C4'-P-C4' energy: -201.866 flat angles P-C4'-P energy: -128.690 tors. eta vs tors. theta energy: -273.154 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2939.975118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.975118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.338761 (E_RNA) where: Base-Base interactions energy: -2052.927 where: short stacking energy: -875.471 Base-Backbone interact. energy: -3.607 local terms energy: -886.804799 where: bonds (distance) C4'-P energy: -139.834 bonds (distance) P-C4' energy: -157.620 flat angles C4'-P-C4' energy: -198.893 flat angles P-C4'-P energy: -127.299 tors. eta vs tors. theta energy: -263.159 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2763.848520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.848520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.951041 (E_RNA) where: Base-Base interactions energy: -1892.817 where: short stacking energy: -842.335 Base-Backbone interact. energy: 3.862 local terms energy: -875.995151 where: bonds (distance) C4'-P energy: -153.288 bonds (distance) P-C4' energy: -161.346 flat angles C4'-P-C4' energy: -194.238 flat angles P-C4'-P energy: -126.734 tors. eta vs tors. theta energy: -240.389 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2727.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.505346 (E_RNA) where: Base-Base interactions energy: -1882.599 where: short stacking energy: -811.244 Base-Backbone interact. energy: -2.011 local terms energy: -846.895063 where: bonds (distance) C4'-P energy: -147.371 bonds (distance) P-C4' energy: -156.462 flat angles C4'-P-C4' energy: -183.533 flat angles P-C4'-P energy: -113.956 tors. eta vs tors. theta energy: -245.573 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2574.823801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.823801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.592533 (E_RNA) where: Base-Base interactions energy: -1784.636 where: short stacking energy: -750.149 Base-Backbone interact. energy: -2.727 local terms energy: -791.229427 where: bonds (distance) C4'-P energy: -131.553 bonds (distance) P-C4' energy: -145.790 flat angles C4'-P-C4' energy: -180.233 flat angles P-C4'-P energy: -116.764 tors. eta vs tors. theta energy: -216.889 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2427.342350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.342350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.990179 (E_RNA) where: Base-Base interactions energy: -1672.416 where: short stacking energy: -702.609 Base-Backbone interact. energy: -1.803 local terms energy: -763.770724 where: bonds (distance) C4'-P energy: -146.703 bonds (distance) P-C4' energy: -140.028 flat angles C4'-P-C4' energy: -156.525 flat angles P-C4'-P energy: -116.769 tors. eta vs tors. theta energy: -203.746 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2286.345190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.345190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.731221 (E_RNA) where: Base-Base interactions energy: -1583.630 where: short stacking energy: -682.434 Base-Backbone interact. energy: -1.183 local terms energy: -705.918392 where: bonds (distance) C4'-P energy: -130.681 bonds (distance) P-C4' energy: -148.883 flat angles C4'-P-C4' energy: -146.356 flat angles P-C4'-P energy: -90.175 tors. eta vs tors. theta energy: -189.823 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2179.689557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.689557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.053912 (E_RNA) where: Base-Base interactions energy: -1507.121 where: short stacking energy: -631.767 Base-Backbone interact. energy: -2.442 local terms energy: -677.490491 where: bonds (distance) C4'-P energy: -128.154 bonds (distance) P-C4' energy: -156.923 flat angles C4'-P-C4' energy: -140.961 flat angles P-C4'-P energy: -87.120 tors. eta vs tors. theta energy: -164.333 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2139.616831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.616831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.376253 (E_RNA) where: Base-Base interactions energy: -1465.676 where: short stacking energy: -613.752 Base-Backbone interact. energy: -2.487 local terms energy: -675.212910 where: bonds (distance) C4'-P energy: -127.516 bonds (distance) P-C4' energy: -151.269 flat angles C4'-P-C4' energy: -123.995 flat angles P-C4'-P energy: -115.781 tors. eta vs tors. theta energy: -156.652 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -2062.729742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.729742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.976114 (E_RNA) where: Base-Base interactions energy: -1423.922 where: short stacking energy: -569.310 Base-Backbone interact. energy: -1.811 local terms energy: -644.242781 where: bonds (distance) C4'-P energy: -141.275 bonds (distance) P-C4' energy: -136.983 flat angles C4'-P-C4' energy: -126.323 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -155.559 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -3035.873511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.873511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.124372 (E_RNA) where: Base-Base interactions energy: -2122.203 where: short stacking energy: -898.221 Base-Backbone interact. energy: -0.338 local terms energy: -918.583872 where: bonds (distance) C4'-P energy: -162.455 bonds (distance) P-C4' energy: -165.868 flat angles C4'-P-C4' energy: -187.393 flat angles P-C4'-P energy: -126.413 tors. eta vs tors. theta energy: -276.454 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2912.533282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.533282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.477460 (E_RNA) where: Base-Base interactions energy: -2021.163 where: short stacking energy: -880.537 Base-Backbone interact. energy: -3.221 local terms energy: -890.093729 where: bonds (distance) C4'-P energy: -159.799 bonds (distance) P-C4' energy: -171.244 flat angles C4'-P-C4' energy: -191.339 flat angles P-C4'-P energy: -113.510 tors. eta vs tors. theta energy: -254.201 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2777.732883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.732883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.115672 (E_RNA) where: Base-Base interactions energy: -1897.766 where: short stacking energy: -815.945 Base-Backbone interact. energy: -2.280 local terms energy: -880.070254 where: bonds (distance) C4'-P energy: -159.209 bonds (distance) P-C4' energy: -167.876 flat angles C4'-P-C4' energy: -180.042 flat angles P-C4'-P energy: -134.955 tors. eta vs tors. theta energy: -237.988 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2742.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.897320 (E_RNA) where: Base-Base interactions energy: -1877.832 where: short stacking energy: -787.671 Base-Backbone interact. energy: -3.539 local terms energy: -862.526667 where: bonds (distance) C4'-P energy: -157.637 bonds (distance) P-C4' energy: -148.934 flat angles C4'-P-C4' energy: -190.247 flat angles P-C4'-P energy: -127.848 tors. eta vs tors. theta energy: -237.862 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2535.620355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.620355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.295711 (E_RNA) where: Base-Base interactions energy: -1750.627 where: short stacking energy: -751.103 Base-Backbone interact. energy: -0.020 local terms energy: -789.648145 where: bonds (distance) C4'-P energy: -127.185 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -179.828 flat angles P-C4'-P energy: -109.907 tors. eta vs tors. theta energy: -217.541 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2400.080895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.080895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.876725 (E_RNA) where: Base-Base interactions energy: -1666.688 where: short stacking energy: -649.553 Base-Backbone interact. energy: 0.942 local terms energy: -739.130975 where: bonds (distance) C4'-P energy: -130.376 bonds (distance) P-C4' energy: -155.470 flat angles C4'-P-C4' energy: -172.091 flat angles P-C4'-P energy: -100.406 tors. eta vs tors. theta energy: -180.788 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2240.305717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.305717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.735611 (E_RNA) where: Base-Base interactions energy: -1548.805 where: short stacking energy: -642.705 Base-Backbone interact. energy: -0.837 local terms energy: -694.094389 where: bonds (distance) C4'-P energy: -144.568 bonds (distance) P-C4' energy: -132.153 flat angles C4'-P-C4' energy: -149.811 flat angles P-C4'-P energy: -105.745 tors. eta vs tors. theta energy: -161.817 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2215.334770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.334770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.738470 (E_RNA) where: Base-Base interactions energy: -1519.244 where: short stacking energy: -638.808 Base-Backbone interact. energy: -2.889 local terms energy: -698.605560 where: bonds (distance) C4'-P energy: -132.563 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -166.928 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -151.604 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2091.085404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.085404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.788299 (E_RNA) where: Base-Base interactions energy: -1436.944 where: short stacking energy: -594.626 Base-Backbone interact. energy: -2.090 local terms energy: -654.755096 where: bonds (distance) C4'-P energy: -118.112 bonds (distance) P-C4' energy: -142.423 flat angles C4'-P-C4' energy: -152.447 flat angles P-C4'-P energy: -87.877 tors. eta vs tors. theta energy: -153.895 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -2023.889776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.889776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.225190 (E_RNA) where: Base-Base interactions energy: -1391.842 where: short stacking energy: -545.285 Base-Backbone interact. energy: 1.656 local terms energy: -644.039181 where: bonds (distance) C4'-P energy: -137.778 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -153.379 flat angles P-C4'-P energy: -100.372 tors. eta vs tors. theta energy: -130.687 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -3041.319177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.319177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.647042 (E_RNA) where: Base-Base interactions energy: -2083.217 where: short stacking energy: -878.984 Base-Backbone interact. energy: -5.555 local terms energy: -957.875288 where: bonds (distance) C4'-P energy: -173.600 bonds (distance) P-C4' energy: -174.522 flat angles C4'-P-C4' energy: -207.109 flat angles P-C4'-P energy: -137.504 tors. eta vs tors. theta energy: -265.141 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2957.761498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.761498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.423069 (E_RNA) where: Base-Base interactions energy: -2039.538 where: short stacking energy: -896.926 Base-Backbone interact. energy: -3.177 local terms energy: -917.707993 where: bonds (distance) C4'-P energy: -152.043 bonds (distance) P-C4' energy: -170.795 flat angles C4'-P-C4' energy: -191.040 flat angles P-C4'-P energy: -140.806 tors. eta vs tors. theta energy: -263.024 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2823.546231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.546231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.639635 (E_RNA) where: Base-Base interactions energy: -1949.229 where: short stacking energy: -824.281 Base-Backbone interact. energy: 3.228 local terms energy: -880.638444 where: bonds (distance) C4'-P energy: -161.640 bonds (distance) P-C4' energy: -172.488 flat angles C4'-P-C4' energy: -186.074 flat angles P-C4'-P energy: -116.902 tors. eta vs tors. theta energy: -243.534 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2731.380533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.380533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.698267 (E_RNA) where: Base-Base interactions energy: -1853.696 where: short stacking energy: -814.932 Base-Backbone interact. energy: -2.010 local terms energy: -881.992253 where: bonds (distance) C4'-P energy: -160.946 bonds (distance) P-C4' energy: -153.391 flat angles C4'-P-C4' energy: -199.524 flat angles P-C4'-P energy: -118.432 tors. eta vs tors. theta energy: -249.699 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2508.026500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.026500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.507866 (E_RNA) where: Base-Base interactions energy: -1697.033 where: short stacking energy: -715.839 Base-Backbone interact. energy: -4.377 local terms energy: -811.097022 where: bonds (distance) C4'-P energy: -153.936 bonds (distance) P-C4' energy: -160.774 flat angles C4'-P-C4' energy: -172.631 flat angles P-C4'-P energy: -118.858 tors. eta vs tors. theta energy: -204.899 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2370.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.255309 (E_RNA) where: Base-Base interactions energy: -1624.293 where: short stacking energy: -664.913 Base-Backbone interact. energy: -4.455 local terms energy: -750.507277 where: bonds (distance) C4'-P energy: -153.546 bonds (distance) P-C4' energy: -145.691 flat angles C4'-P-C4' energy: -164.495 flat angles P-C4'-P energy: -109.155 tors. eta vs tors. theta energy: -177.621 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2280.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.658686 (E_RNA) where: Base-Base interactions energy: -1542.016 where: short stacking energy: -646.390 Base-Backbone interact. energy: 0.238 local terms energy: -741.879836 where: bonds (distance) C4'-P energy: -148.900 bonds (distance) P-C4' energy: -149.888 flat angles C4'-P-C4' energy: -161.957 flat angles P-C4'-P energy: -96.893 tors. eta vs tors. theta energy: -184.241 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2194.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.621675 (E_RNA) where: Base-Base interactions energy: -1546.437 where: short stacking energy: -618.939 Base-Backbone interact. energy: -2.684 local terms energy: -649.500006 where: bonds (distance) C4'-P energy: -119.477 bonds (distance) P-C4' energy: -132.817 flat angles C4'-P-C4' energy: -147.358 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -155.816 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2072.848619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.848619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.590036 (E_RNA) where: Base-Base interactions energy: -1447.367 where: short stacking energy: -613.200 Base-Backbone interact. energy: -1.567 local terms energy: -628.656127 where: bonds (distance) C4'-P energy: -122.198 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -136.012 flat angles P-C4'-P energy: -79.470 tors. eta vs tors. theta energy: -163.163 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1994.344873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.344873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.519515 (E_RNA) where: Base-Base interactions energy: -1376.640 where: short stacking energy: -560.703 Base-Backbone interact. energy: 1.150 local terms energy: -629.029159 where: bonds (distance) C4'-P energy: -133.988 bonds (distance) P-C4' energy: -131.323 flat angles C4'-P-C4' energy: -131.268 flat angles P-C4'-P energy: -83.952 tors. eta vs tors. theta energy: -148.499 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3014.592121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.592121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.780253 (E_RNA) where: Base-Base interactions energy: -2082.926 where: short stacking energy: -888.372 Base-Backbone interact. energy: -4.962 local terms energy: -929.892379 where: bonds (distance) C4'-P energy: -174.400 bonds (distance) P-C4' energy: -163.334 flat angles C4'-P-C4' energy: -193.442 flat angles P-C4'-P energy: -136.654 tors. eta vs tors. theta energy: -262.062 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2953.545062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.545062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.735634 (E_RNA) where: Base-Base interactions energy: -2022.019 where: short stacking energy: -869.930 Base-Backbone interact. energy: -4.603 local terms energy: -930.113050 where: bonds (distance) C4'-P energy: -165.195 bonds (distance) P-C4' energy: -186.475 flat angles C4'-P-C4' energy: -199.488 flat angles P-C4'-P energy: -129.406 tors. eta vs tors. theta energy: -249.549 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2779.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.185591 (E_RNA) where: Base-Base interactions energy: -1892.518 where: short stacking energy: -828.566 Base-Backbone interact. energy: -2.525 local terms energy: -886.142138 where: bonds (distance) C4'-P energy: -163.400 bonds (distance) P-C4' energy: -146.598 flat angles C4'-P-C4' energy: -193.267 flat angles P-C4'-P energy: -137.114 tors. eta vs tors. theta energy: -245.763 Dist. restrs. and SS energy: 1.237 (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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2752.474463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.474463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.315595 (E_RNA) where: Base-Base interactions energy: -1893.748 where: short stacking energy: -835.294 Base-Backbone interact. energy: 0.340 local terms energy: -860.907345 where: bonds (distance) C4'-P energy: -151.293 bonds (distance) P-C4' energy: -151.116 flat angles C4'-P-C4' energy: -187.169 flat angles P-C4'-P energy: -113.260 tors. eta vs tors. theta energy: -258.068 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2533.087060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.087060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.803786 (E_RNA) where: Base-Base interactions energy: -1708.134 where: short stacking energy: -729.630 Base-Backbone interact. energy: -3.520 local terms energy: -824.149032 where: bonds (distance) C4'-P energy: -147.187 bonds (distance) P-C4' energy: -166.853 flat angles C4'-P-C4' energy: -169.262 flat angles P-C4'-P energy: -115.923 tors. eta vs tors. theta energy: -224.924 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2400.004801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.004801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.005751 (E_RNA) where: Base-Base interactions energy: -1641.604 where: short stacking energy: -676.779 Base-Backbone interact. energy: -3.472 local terms energy: -764.929931 where: bonds (distance) C4'-P energy: -136.755 bonds (distance) P-C4' energy: -158.301 flat angles C4'-P-C4' energy: -176.523 flat angles P-C4'-P energy: -99.979 tors. eta vs tors. theta energy: -193.372 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2314.727076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.446492 (E_RNA) where: Base-Base interactions energy: -1600.794 where: short stacking energy: -658.391 Base-Backbone interact. energy: -0.630 local terms energy: -717.022871 where: bonds (distance) C4'-P energy: -143.425 bonds (distance) P-C4' energy: -131.532 flat angles C4'-P-C4' energy: -154.180 flat angles P-C4'-P energy: -102.516 tors. eta vs tors. theta energy: -185.370 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2182.802332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.775783 (E_RNA) where: Base-Base interactions energy: -1490.442 where: short stacking energy: -633.356 Base-Backbone interact. energy: 0.927 local terms energy: -697.261197 where: bonds (distance) C4'-P energy: -135.367 bonds (distance) P-C4' energy: -150.198 flat angles C4'-P-C4' energy: -157.210 flat angles P-C4'-P energy: -90.225 tors. eta vs tors. theta energy: -164.261 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2075.236832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.236832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.382974 (E_RNA) where: Base-Base interactions energy: -1434.870 where: short stacking energy: -560.929 Base-Backbone interact. energy: -1.618 local terms energy: -646.895286 where: bonds (distance) C4'-P energy: -120.197 bonds (distance) P-C4' energy: -154.344 flat angles C4'-P-C4' energy: -150.283 flat angles P-C4'-P energy: -93.227 tors. eta vs tors. theta energy: -128.844 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1958.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.965839 (E_RNA) where: Base-Base interactions energy: -1343.419 where: short stacking energy: -527.645 Base-Backbone interact. energy: -1.869 local terms energy: -618.677534 where: bonds (distance) C4'-P energy: -119.716 bonds (distance) P-C4' energy: -127.884 flat angles C4'-P-C4' energy: -148.509 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -145.116 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -3000.101619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.101619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.532226 (E_RNA) where: Base-Base interactions energy: -2060.009 where: short stacking energy: -894.442 Base-Backbone interact. energy: -2.870 local terms energy: -941.653936 where: bonds (distance) C4'-P energy: -160.869 bonds (distance) P-C4' energy: -174.554 flat angles C4'-P-C4' energy: -194.630 flat angles P-C4'-P energy: -147.709 tors. eta vs tors. theta energy: -263.892 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2902.997194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.997194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.395382 (E_RNA) where: Base-Base interactions energy: -2007.691 where: short stacking energy: -874.396 Base-Backbone interact. energy: -3.836 local terms energy: -893.867617 where: bonds (distance) C4'-P energy: -152.376 bonds (distance) P-C4' energy: -162.281 flat angles C4'-P-C4' energy: -192.119 flat angles P-C4'-P energy: -128.229 tors. eta vs tors. theta energy: -258.862 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2770.525696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.525696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.864360 (E_RNA) where: Base-Base interactions energy: -1898.828 where: short stacking energy: -838.705 Base-Backbone interact. energy: -4.656 local terms energy: -869.379840 where: bonds (distance) C4'-P energy: -157.044 bonds (distance) P-C4' energy: -148.118 flat angles C4'-P-C4' energy: -194.877 flat angles P-C4'-P energy: -123.753 tors. eta vs tors. theta energy: -245.589 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2755.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.558095 (E_RNA) where: Base-Base interactions energy: -1889.194 where: short stacking energy: -819.924 Base-Backbone interact. energy: -1.860 local terms energy: -867.503950 where: bonds (distance) C4'-P energy: -150.619 bonds (distance) P-C4' energy: -148.628 flat angles C4'-P-C4' energy: -181.976 flat angles P-C4'-P energy: -126.142 tors. eta vs tors. theta energy: -260.139 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2497.538301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.538301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.415082 (E_RNA) where: Base-Base interactions energy: -1729.444 where: short stacking energy: -726.720 Base-Backbone interact. energy: -2.724 local terms energy: -768.247055 where: bonds (distance) C4'-P energy: -124.820 bonds (distance) P-C4' energy: -165.064 flat angles C4'-P-C4' energy: -181.818 flat angles P-C4'-P energy: -100.265 tors. eta vs tors. theta energy: -196.281 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2385.800055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.800055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.110719 (E_RNA) where: Base-Base interactions energy: -1640.565 where: short stacking energy: -670.003 Base-Backbone interact. energy: 0.324 local terms energy: -756.869345 where: bonds (distance) C4'-P energy: -130.241 bonds (distance) P-C4' energy: -149.952 flat angles C4'-P-C4' energy: -182.762 flat angles P-C4'-P energy: -112.913 tors. eta vs tors. theta energy: -181.001 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2266.531769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.531769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.695748 (E_RNA) where: Base-Base interactions energy: -1551.447 where: short stacking energy: -634.832 Base-Backbone interact. energy: -4.019 local terms energy: -715.229948 where: bonds (distance) C4'-P energy: -110.535 bonds (distance) P-C4' energy: -143.284 flat angles C4'-P-C4' energy: -165.182 flat angles P-C4'-P energy: -119.720 tors. eta vs tors. theta energy: -176.509 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2178.065166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.065166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.493864 (E_RNA) where: Base-Base interactions energy: -1498.393 where: short stacking energy: -629.975 Base-Backbone interact. energy: -2.941 local terms energy: -685.159761 where: bonds (distance) C4'-P energy: -133.982 bonds (distance) P-C4' energy: -136.335 flat angles C4'-P-C4' energy: -152.270 flat angles P-C4'-P energy: -103.456 tors. eta vs tors. theta energy: -159.118 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2112.281018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.281018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.747341 (E_RNA) where: Base-Base interactions energy: -1451.343 where: short stacking energy: -601.679 Base-Backbone interact. energy: -2.426 local terms energy: -665.978404 where: bonds (distance) C4'-P energy: -138.734 bonds (distance) P-C4' energy: -140.439 flat angles C4'-P-C4' energy: -140.271 flat angles P-C4'-P energy: -90.653 tors. eta vs tors. theta energy: -155.881 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -2042.753459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.753459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.652229 (E_RNA) where: Base-Base interactions energy: -1427.115 where: short stacking energy: -601.453 Base-Backbone interact. energy: -3.013 local terms energy: -621.523906 where: bonds (distance) C4'-P energy: -106.162 bonds (distance) P-C4' energy: -112.647 flat angles C4'-P-C4' energy: -158.243 flat angles P-C4'-P energy: -93.374 tors. eta vs tors. theta energy: -151.098 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3035.891731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.891731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.827049 (E_RNA) where: Base-Base interactions energy: -2095.143 where: short stacking energy: -898.414 Base-Backbone interact. energy: -0.914 local terms energy: -944.770319 where: bonds (distance) C4'-P energy: -175.049 bonds (distance) P-C4' energy: -171.786 flat angles C4'-P-C4' energy: -198.165 flat angles P-C4'-P energy: -145.031 tors. eta vs tors. theta energy: -254.739 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2898.175285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.175285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.172474 (E_RNA) where: Base-Base interactions energy: -2000.017 where: short stacking energy: -863.436 Base-Backbone interact. energy: -1.911 local terms energy: -899.245448 where: bonds (distance) C4'-P energy: -153.861 bonds (distance) P-C4' energy: -166.130 flat angles C4'-P-C4' energy: -188.703 flat angles P-C4'-P energy: -138.619 tors. eta vs tors. theta energy: -251.931 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2819.837875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.837875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.393622 (E_RNA) where: Base-Base interactions energy: -1924.896 where: short stacking energy: -851.461 Base-Backbone interact. energy: 1.860 local terms energy: -898.358209 where: bonds (distance) C4'-P energy: -147.328 bonds (distance) P-C4' energy: -173.885 flat angles C4'-P-C4' energy: -186.067 flat angles P-C4'-P energy: -132.961 tors. eta vs tors. theta energy: -258.117 Dist. restrs. and SS energy: 1.556 (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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2755.914484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.914484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.520314 (E_RNA) where: Base-Base interactions energy: -1892.668 where: short stacking energy: -799.406 Base-Backbone interact. energy: -3.136 local terms energy: -861.717132 where: bonds (distance) C4'-P energy: -162.363 bonds (distance) P-C4' energy: -152.831 flat angles C4'-P-C4' energy: -181.347 flat angles P-C4'-P energy: -117.082 tors. eta vs tors. theta energy: -248.094 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2510.243102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.243102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.988585 (E_RNA) where: Base-Base interactions energy: -1726.091 where: short stacking energy: -739.225 Base-Backbone interact. energy: 0.292 local terms energy: -787.189543 where: bonds (distance) C4'-P energy: -141.132 bonds (distance) P-C4' energy: -148.633 flat angles C4'-P-C4' energy: -168.639 flat angles P-C4'-P energy: -117.038 tors. eta vs tors. theta energy: -211.748 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2401.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.626229 (E_RNA) where: Base-Base interactions energy: -1656.643 where: short stacking energy: -694.015 Base-Backbone interact. energy: -3.168 local terms energy: -751.814913 where: bonds (distance) C4'-P energy: -125.395 bonds (distance) P-C4' energy: -164.024 flat angles C4'-P-C4' energy: -162.730 flat angles P-C4'-P energy: -114.350 tors. eta vs tors. theta energy: -185.317 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2293.733240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.733240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.485411 (E_RNA) where: Base-Base interactions energy: -1553.797 where: short stacking energy: -660.148 Base-Backbone interact. energy: 0.494 local terms energy: -743.182474 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -174.690 flat angles P-C4'-P energy: -107.265 tors. eta vs tors. theta energy: -175.990 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2180.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.601140 (E_RNA) where: Base-Base interactions energy: -1516.577 where: short stacking energy: -619.903 Base-Backbone interact. energy: -2.181 local terms energy: -665.843519 where: bonds (distance) C4'-P energy: -141.636 bonds (distance) P-C4' energy: -144.254 flat angles C4'-P-C4' energy: -129.631 flat angles P-C4'-P energy: -104.660 tors. eta vs tors. theta energy: -145.663 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2082.627418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.627418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.624602 (E_RNA) where: Base-Base interactions energy: -1415.846 where: short stacking energy: -592.404 Base-Backbone interact. energy: -0.517 local terms energy: -673.262238 where: bonds (distance) C4'-P energy: -125.721 bonds (distance) P-C4' energy: -138.028 flat angles C4'-P-C4' energy: -149.764 flat angles P-C4'-P energy: -111.388 tors. eta vs tors. theta energy: -148.362 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1972.986051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.986051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.104317 (E_RNA) where: Base-Base interactions energy: -1336.200 where: short stacking energy: -538.603 Base-Backbone interact. energy: -4.221 local terms energy: -645.684016 where: bonds (distance) C4'-P energy: -135.778 bonds (distance) P-C4' energy: -133.915 flat angles C4'-P-C4' energy: -147.522 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -141.668 Dist. restrs. and SS energy: 13.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3036.817686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.817686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.304149 (E_RNA) where: Base-Base interactions energy: -2096.452 where: short stacking energy: -914.290 Base-Backbone interact. energy: -2.903 local terms energy: -942.949134 where: bonds (distance) C4'-P energy: -172.624 bonds (distance) P-C4' energy: -163.113 flat angles C4'-P-C4' energy: -196.504 flat angles P-C4'-P energy: -142.130 tors. eta vs tors. theta energy: -268.579 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2923.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.710219 (E_RNA) where: Base-Base interactions energy: -2023.271 where: short stacking energy: -872.102 Base-Backbone interact. energy: -1.924 local terms energy: -901.515511 where: bonds (distance) C4'-P energy: -168.068 bonds (distance) P-C4' energy: -157.583 flat angles C4'-P-C4' energy: -184.740 flat angles P-C4'-P energy: -137.856 tors. eta vs tors. theta energy: -253.269 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2832.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.622033 (E_RNA) where: Base-Base interactions energy: -1946.363 where: short stacking energy: -856.783 Base-Backbone interact. energy: 1.054 local terms energy: -890.313248 where: bonds (distance) C4'-P energy: -152.299 bonds (distance) P-C4' energy: -176.089 flat angles C4'-P-C4' energy: -189.406 flat angles P-C4'-P energy: -116.094 tors. eta vs tors. theta energy: -256.425 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2737.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.701469 (E_RNA) where: Base-Base interactions energy: -1872.753 where: short stacking energy: -821.392 Base-Backbone interact. energy: -2.709 local terms energy: -864.239475 where: bonds (distance) C4'-P energy: -159.594 bonds (distance) P-C4' energy: -165.452 flat angles C4'-P-C4' energy: -187.204 flat angles P-C4'-P energy: -108.948 tors. eta vs tors. theta energy: -243.040 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2473.436114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.436114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.241369 (E_RNA) where: Base-Base interactions energy: -1681.207 where: short stacking energy: -749.101 Base-Backbone interact. energy: 3.756 local terms energy: -802.790608 where: bonds (distance) C4'-P energy: -141.115 bonds (distance) P-C4' energy: -159.264 flat angles C4'-P-C4' energy: -171.711 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -216.419 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2501.181279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.181279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.843957 (E_RNA) where: Base-Base interactions energy: -1708.510 where: short stacking energy: -705.611 Base-Backbone interact. energy: 2.950 local terms energy: -807.284334 where: bonds (distance) C4'-P energy: -144.271 bonds (distance) P-C4' energy: -146.383 flat angles C4'-P-C4' energy: -176.896 flat angles P-C4'-P energy: -137.615 tors. eta vs tors. theta energy: -202.118 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2244.874810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.874810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.990898 (E_RNA) where: Base-Base interactions energy: -1562.694 where: short stacking energy: -634.437 Base-Backbone interact. energy: -1.501 local terms energy: -684.795561 where: bonds (distance) C4'-P energy: -121.330 bonds (distance) P-C4' energy: -143.230 flat angles C4'-P-C4' energy: -159.849 flat angles P-C4'-P energy: -97.111 tors. eta vs tors. theta energy: -163.276 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2176.831319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.831319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.662915 (E_RNA) where: Base-Base interactions energy: -1500.465 where: short stacking energy: -610.578 Base-Backbone interact. energy: 1.213 local terms energy: -680.411182 where: bonds (distance) C4'-P energy: -145.389 bonds (distance) P-C4' energy: -153.152 flat angles C4'-P-C4' energy: -142.642 flat angles P-C4'-P energy: -91.766 tors. eta vs tors. theta energy: -147.463 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2073.097062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.097062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.492320 (E_RNA) where: Base-Base interactions energy: -1430.906 where: short stacking energy: -560.455 Base-Backbone interact. energy: -1.466 local terms energy: -644.119804 where: bonds (distance) C4'-P energy: -123.995 bonds (distance) P-C4' energy: -138.137 flat angles C4'-P-C4' energy: -171.493 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -141.570 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -2071.882962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.882962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.819796 (E_RNA) where: Base-Base interactions energy: -1427.220 where: short stacking energy: -590.012 Base-Backbone interact. energy: 2.171 local terms energy: -660.770522 where: bonds (distance) C4'-P energy: -124.530 bonds (distance) P-C4' energy: -141.304 flat angles C4'-P-C4' energy: -143.482 flat angles P-C4'-P energy: -97.579 tors. eta vs tors. theta energy: -153.875 Dist. restrs. and SS energy: 13.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -3013.549967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.549967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.995008 (E_RNA) where: Base-Base interactions energy: -2052.369 where: short stacking energy: -863.597 Base-Backbone interact. energy: -4.559 local terms energy: -962.067158 where: bonds (distance) C4'-P energy: -181.355 bonds (distance) P-C4' energy: -170.720 flat angles C4'-P-C4' energy: -202.382 flat angles P-C4'-P energy: -135.555 tors. eta vs tors. theta energy: -272.056 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2925.054640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.054640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.102420 (E_RNA) where: Base-Base interactions energy: -2029.323 where: short stacking energy: -850.911 Base-Backbone interact. energy: -5.114 local terms energy: -891.664744 where: bonds (distance) C4'-P energy: -173.897 bonds (distance) P-C4' energy: -155.738 flat angles C4'-P-C4' energy: -196.565 flat angles P-C4'-P energy: -126.843 tors. eta vs tors. theta energy: -238.623 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2862.352723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.033927 (E_RNA) where: Base-Base interactions energy: -1966.646 where: short stacking energy: -872.605 Base-Backbone interact. energy: 5.640 local terms energy: -905.028026 where: bonds (distance) C4'-P energy: -151.263 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -198.418 flat angles P-C4'-P energy: -127.262 tors. eta vs tors. theta energy: -260.264 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2735.622613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.622613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.761099 (E_RNA) where: Base-Base interactions energy: -1876.530 where: short stacking energy: -816.078 Base-Backbone interact. energy: -1.255 local terms energy: -859.976062 where: bonds (distance) C4'-P energy: -144.040 bonds (distance) P-C4' energy: -150.160 flat angles C4'-P-C4' energy: -188.614 flat angles P-C4'-P energy: -128.684 tors. eta vs tors. theta energy: -248.478 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2505.705505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.705505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.127834 (E_RNA) where: Base-Base interactions energy: -1749.197 where: short stacking energy: -725.597 Base-Backbone interact. energy: -2.158 local terms energy: -760.772463 where: bonds (distance) C4'-P energy: -141.927 bonds (distance) P-C4' energy: -143.209 flat angles C4'-P-C4' energy: -174.373 flat angles P-C4'-P energy: -93.984 tors. eta vs tors. theta energy: -207.279 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2430.728123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.728123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.044230 (E_RNA) where: Base-Base interactions energy: -1607.843 where: short stacking energy: -694.926 Base-Backbone interact. energy: -0.996 local terms energy: -826.204725 where: bonds (distance) C4'-P energy: -154.038 bonds (distance) P-C4' energy: -166.172 flat angles C4'-P-C4' energy: -176.368 flat angles P-C4'-P energy: -117.888 tors. eta vs tors. theta energy: -211.738 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2207.462924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.462924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.894370 (E_RNA) where: Base-Base interactions energy: -1535.715 where: short stacking energy: -638.348 Base-Backbone interact. energy: -2.381 local terms energy: -675.798468 where: bonds (distance) C4'-P energy: -139.227 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -172.745 flat angles P-C4'-P energy: -100.272 tors. eta vs tors. theta energy: -157.817 Dist. restrs. and SS energy: 6.431 (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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2216.233409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.233409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.994828 (E_RNA) where: Base-Base interactions energy: -1510.628 where: short stacking energy: -604.896 Base-Backbone interact. energy: -1.159 local terms energy: -709.207814 where: bonds (distance) C4'-P energy: -151.225 bonds (distance) P-C4' energy: -144.619 flat angles C4'-P-C4' energy: -156.649 flat angles P-C4'-P energy: -89.923 tors. eta vs tors. theta energy: -166.791 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2105.298468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.298468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.169337 (E_RNA) where: Base-Base interactions energy: -1455.569 where: short stacking energy: -558.888 Base-Backbone interact. energy: -0.469 local terms energy: -662.131252 where: bonds (distance) C4'-P energy: -120.396 bonds (distance) P-C4' energy: -136.812 flat angles C4'-P-C4' energy: -149.018 flat angles P-C4'-P energy: -95.951 tors. eta vs tors. theta energy: -159.955 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2038.583884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.583884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.720762 (E_RNA) where: Base-Base interactions energy: -1423.503 where: short stacking energy: -555.535 Base-Backbone interact. energy: -1.667 local terms energy: -620.549927 where: bonds (distance) C4'-P energy: -134.097 bonds (distance) P-C4' energy: -114.643 flat angles C4'-P-C4' energy: -150.232 flat angles P-C4'-P energy: -87.186 tors. eta vs tors. theta energy: -134.391 Dist. restrs. and SS energy: 7.137 (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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3036.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.883497 (E_RNA) where: Base-Base interactions energy: -2083.622 where: short stacking energy: -902.148 Base-Backbone interact. energy: -3.159 local terms energy: -955.102854 where: bonds (distance) C4'-P energy: -166.342 bonds (distance) P-C4' energy: -176.946 flat angles C4'-P-C4' energy: -202.688 flat angles P-C4'-P energy: -139.154 tors. eta vs tors. theta energy: -269.973 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2904.585111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.585111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.171755 (E_RNA) where: Base-Base interactions energy: -1991.976 where: short stacking energy: -863.819 Base-Backbone interact. energy: -5.247 local terms energy: -908.948731 where: bonds (distance) C4'-P energy: -150.921 bonds (distance) P-C4' energy: -175.426 flat angles C4'-P-C4' energy: -195.732 flat angles P-C4'-P energy: -127.227 tors. eta vs tors. theta energy: -259.643 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2830.433657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.653488 (E_RNA) where: Base-Base interactions energy: -1947.751 where: short stacking energy: -824.957 Base-Backbone interact. energy: -4.095 local terms energy: -880.807485 where: bonds (distance) C4'-P energy: -155.709 bonds (distance) P-C4' energy: -164.957 flat angles C4'-P-C4' energy: -189.842 flat angles P-C4'-P energy: -121.055 tors. eta vs tors. theta energy: -249.245 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2713.089312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.089312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.523247 (E_RNA) where: Base-Base interactions energy: -1821.275 where: short stacking energy: -795.935 Base-Backbone interact. energy: -1.180 local terms energy: -894.068161 where: bonds (distance) C4'-P energy: -161.908 bonds (distance) P-C4' energy: -158.788 flat angles C4'-P-C4' energy: -193.601 flat angles P-C4'-P energy: -128.211 tors. eta vs tors. theta energy: -251.561 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2530.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.354924 (E_RNA) where: Base-Base interactions energy: -1755.440 where: short stacking energy: -719.022 Base-Backbone interact. energy: -1.875 local terms energy: -779.040135 where: bonds (distance) C4'-P energy: -141.895 bonds (distance) P-C4' energy: -154.120 flat angles C4'-P-C4' energy: -173.499 flat angles P-C4'-P energy: -117.070 tors. eta vs tors. theta energy: -192.456 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2411.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.047559 (E_RNA) where: Base-Base interactions energy: -1645.001 where: short stacking energy: -700.374 Base-Backbone interact. energy: -2.992 local terms energy: -770.055174 where: bonds (distance) C4'-P energy: -137.337 bonds (distance) P-C4' energy: -160.012 flat angles C4'-P-C4' energy: -165.005 flat angles P-C4'-P energy: -110.415 tors. eta vs tors. theta energy: -197.286 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2244.996325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.996325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.948128 (E_RNA) where: Base-Base interactions energy: -1543.442 where: short stacking energy: -643.669 Base-Backbone interact. energy: -1.466 local terms energy: -704.040048 where: bonds (distance) C4'-P energy: -129.014 bonds (distance) P-C4' energy: -148.515 flat angles C4'-P-C4' energy: -137.313 flat angles P-C4'-P energy: -100.665 tors. eta vs tors. theta energy: -188.533 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2217.245854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.245854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.592168 (E_RNA) where: Base-Base interactions energy: -1506.529 where: short stacking energy: -654.811 Base-Backbone interact. energy: 3.665 local terms energy: -718.728609 where: bonds (distance) C4'-P energy: -148.865 bonds (distance) P-C4' energy: -126.459 flat angles C4'-P-C4' energy: -150.723 flat angles P-C4'-P energy: -113.612 tors. eta vs tors. theta energy: -179.071 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2144.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.134847 (E_RNA) where: Base-Base interactions energy: -1485.091 where: short stacking energy: -621.848 Base-Backbone interact. energy: -2.542 local terms energy: -662.502001 where: bonds (distance) C4'-P energy: -109.905 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -160.027 flat angles P-C4'-P energy: -82.999 tors. eta vs tors. theta energy: -174.445 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1985.495041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.495041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.258785 (E_RNA) where: Base-Base interactions energy: -1373.791 where: short stacking energy: -553.764 Base-Backbone interact. energy: -0.377 local terms energy: -623.090843 where: bonds (distance) C4'-P energy: -133.140 bonds (distance) P-C4' energy: -145.619 flat angles C4'-P-C4' energy: -128.948 flat angles P-C4'-P energy: -77.048 tors. eta vs tors. theta energy: -138.337 Dist. restrs. and SS energy: 11.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3019.569271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.569271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.189423 (E_RNA) where: Base-Base interactions energy: -2076.756 where: short stacking energy: -895.433 Base-Backbone interact. energy: -6.418 local terms energy: -942.015335 where: bonds (distance) C4'-P energy: -161.478 bonds (distance) P-C4' energy: -163.503 flat angles C4'-P-C4' energy: -199.469 flat angles P-C4'-P energy: -141.492 tors. eta vs tors. theta energy: -276.073 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2936.006922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.006922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.529736 (E_RNA) where: Base-Base interactions energy: -2058.198 where: short stacking energy: -860.019 Base-Backbone interact. energy: -7.648 local terms energy: -872.683814 where: bonds (distance) C4'-P energy: -150.928 bonds (distance) P-C4' energy: -151.623 flat angles C4'-P-C4' energy: -195.507 flat angles P-C4'-P energy: -119.845 tors. eta vs tors. theta energy: -254.781 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2819.512627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.512627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.348979 (E_RNA) where: Base-Base interactions energy: -1929.724 where: short stacking energy: -811.493 Base-Backbone interact. energy: -1.438 local terms energy: -890.186255 where: bonds (distance) C4'-P energy: -153.188 bonds (distance) P-C4' energy: -160.246 flat angles C4'-P-C4' energy: -200.717 flat angles P-C4'-P energy: -125.718 tors. eta vs tors. theta energy: -250.316 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2684.437244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.437244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.961745 (E_RNA) where: Base-Base interactions energy: -1810.209 where: short stacking energy: -763.478 Base-Backbone interact. energy: -0.118 local terms energy: -876.634928 where: bonds (distance) C4'-P energy: -166.890 bonds (distance) P-C4' energy: -178.562 flat angles C4'-P-C4' energy: -165.006 flat angles P-C4'-P energy: -129.058 tors. eta vs tors. theta energy: -237.119 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2520.532875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.532875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.910981 (E_RNA) where: Base-Base interactions energy: -1743.317 where: short stacking energy: -728.732 Base-Backbone interact. energy: -0.226 local terms energy: -781.368152 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -163.722 flat angles C4'-P-C4' energy: -181.300 flat angles P-C4'-P energy: -97.655 tors. eta vs tors. theta energy: -202.378 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2393.375194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.375194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.234409 (E_RNA) where: Base-Base interactions energy: -1649.013 where: short stacking energy: -692.409 Base-Backbone interact. energy: -0.185 local terms energy: -747.036017 where: bonds (distance) C4'-P energy: -129.463 bonds (distance) P-C4' energy: -136.388 flat angles C4'-P-C4' energy: -162.385 flat angles P-C4'-P energy: -117.184 tors. eta vs tors. theta energy: -201.617 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2254.116489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.116489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.355294 (E_RNA) where: Base-Base interactions energy: -1533.456 where: short stacking energy: -653.070 Base-Backbone interact. energy: -0.949 local terms energy: -722.950743 where: bonds (distance) C4'-P energy: -133.632 bonds (distance) P-C4' energy: -125.744 flat angles C4'-P-C4' energy: -182.448 flat angles P-C4'-P energy: -106.482 tors. eta vs tors. theta energy: -174.646 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2223.304840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.304840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.248833 (E_RNA) where: Base-Base interactions energy: -1527.378 where: short stacking energy: -621.374 Base-Backbone interact. energy: 1.192 local terms energy: -701.062865 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -149.476 flat angles C4'-P-C4' energy: -167.879 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -167.296 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2101.313348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.313348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.382845 (E_RNA) where: Base-Base interactions energy: -1458.863 where: short stacking energy: -617.445 Base-Backbone interact. energy: 2.721 local terms energy: -649.240494 where: bonds (distance) C4'-P energy: -141.554 bonds (distance) P-C4' energy: -133.894 flat angles C4'-P-C4' energy: -145.117 flat angles P-C4'-P energy: -81.927 tors. eta vs tors. theta energy: -146.747 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1999.385156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.385156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.431647 (E_RNA) where: Base-Base interactions energy: -1380.159 where: short stacking energy: -553.665 Base-Backbone interact. energy: 4.591 local terms energy: -633.863199 where: bonds (distance) C4'-P energy: -142.103 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -143.759 flat angles P-C4'-P energy: -90.948 tors. eta vs tors. theta energy: -132.213 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3016.115661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.115661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.296837 (E_RNA) where: Base-Base interactions energy: -2089.066 where: short stacking energy: -899.929 Base-Backbone interact. energy: -2.295 local terms energy: -930.935978 where: bonds (distance) C4'-P energy: -163.086 bonds (distance) P-C4' energy: -156.279 flat angles C4'-P-C4' energy: -194.088 flat angles P-C4'-P energy: -147.780 tors. eta vs tors. theta energy: -269.703 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2901.569634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.569634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.634424 (E_RNA) where: Base-Base interactions energy: -1995.965 where: short stacking energy: -875.705 Base-Backbone interact. energy: 0.234 local terms energy: -909.903248 where: bonds (distance) C4'-P energy: -138.700 bonds (distance) P-C4' energy: -162.978 flat angles C4'-P-C4' energy: -205.753 flat angles P-C4'-P energy: -133.103 tors. eta vs tors. theta energy: -269.369 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2829.182211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.182211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.045141 (E_RNA) where: Base-Base interactions energy: -1954.120 where: short stacking energy: -838.865 Base-Backbone interact. energy: -3.168 local terms energy: -874.756690 where: bonds (distance) C4'-P energy: -152.958 bonds (distance) P-C4' energy: -172.490 flat angles C4'-P-C4' energy: -184.381 flat angles P-C4'-P energy: -122.943 tors. eta vs tors. theta energy: -241.985 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2761.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.001427 (E_RNA) where: Base-Base interactions energy: -1890.101 where: short stacking energy: -830.484 Base-Backbone interact. energy: -2.013 local terms energy: -871.887120 where: bonds (distance) C4'-P energy: -142.465 bonds (distance) P-C4' energy: -161.188 flat angles C4'-P-C4' energy: -188.547 flat angles P-C4'-P energy: -116.822 tors. eta vs tors. theta energy: -262.865 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2560.498200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.498200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.445542 (E_RNA) where: Base-Base interactions energy: -1763.040 where: short stacking energy: -744.783 Base-Backbone interact. energy: -2.858 local terms energy: -801.548382 where: bonds (distance) C4'-P energy: -152.530 bonds (distance) P-C4' energy: -150.580 flat angles C4'-P-C4' energy: -187.377 flat angles P-C4'-P energy: -109.860 tors. eta vs tors. theta energy: -201.202 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2396.999877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.999877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.913203 (E_RNA) where: Base-Base interactions energy: -1652.745 where: short stacking energy: -691.855 Base-Backbone interact. energy: -1.637 local terms energy: -747.530341 where: bonds (distance) C4'-P energy: -138.370 bonds (distance) P-C4' energy: -159.621 flat angles C4'-P-C4' energy: -154.421 flat angles P-C4'-P energy: -100.932 tors. eta vs tors. theta energy: -194.185 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2278.262138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.262138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.895346 (E_RNA) where: Base-Base interactions energy: -1545.644 where: short stacking energy: -648.637 Base-Backbone interact. energy: -0.768 local terms energy: -736.483885 where: bonds (distance) C4'-P energy: -147.511 bonds (distance) P-C4' energy: -148.433 flat angles C4'-P-C4' energy: -157.903 flat angles P-C4'-P energy: -104.597 tors. eta vs tors. theta energy: -178.040 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2225.483874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.483874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.927679 (E_RNA) where: Base-Base interactions energy: -1552.144 where: short stacking energy: -658.376 Base-Backbone interact. energy: 0.806 local terms energy: -677.589102 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -145.243 flat angles C4'-P-C4' energy: -154.323 flat angles P-C4'-P energy: -88.095 tors. eta vs tors. theta energy: -159.963 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2058.440350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.440350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.447041 (E_RNA) where: Base-Base interactions energy: -1441.041 where: short stacking energy: -569.347 Base-Backbone interact. energy: 7.063 local terms energy: -634.469444 where: bonds (distance) C4'-P energy: -113.517 bonds (distance) P-C4' energy: -150.073 flat angles C4'-P-C4' energy: -148.455 flat angles P-C4'-P energy: -86.358 tors. eta vs tors. theta energy: -136.066 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1948.867257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.867257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.257490 (E_RNA) where: Base-Base interactions energy: -1354.226 where: short stacking energy: -535.034 Base-Backbone interact. energy: 0.148 local terms energy: -604.179554 where: bonds (distance) C4'-P energy: -122.080 bonds (distance) P-C4' energy: -130.796 flat angles C4'-P-C4' energy: -140.937 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -128.833 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2990.524410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.524410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.405009 (E_RNA) where: Base-Base interactions energy: -2051.551 where: short stacking energy: -864.224 Base-Backbone interact. energy: -0.101 local terms energy: -945.753083 where: bonds (distance) C4'-P energy: -169.858 bonds (distance) P-C4' energy: -165.757 flat angles C4'-P-C4' energy: -196.680 flat angles P-C4'-P energy: -145.924 tors. eta vs tors. theta energy: -267.534 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2910.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.584482 (E_RNA) where: Base-Base interactions energy: -1995.086 where: short stacking energy: -893.175 Base-Backbone interact. energy: -2.893 local terms energy: -916.605469 where: bonds (distance) C4'-P energy: -155.850 bonds (distance) P-C4' energy: -178.709 flat angles C4'-P-C4' energy: -189.756 flat angles P-C4'-P energy: -131.467 tors. eta vs tors. theta energy: -260.823 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2755.588130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.588130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.382229 (E_RNA) where: Base-Base interactions energy: -1908.820 where: short stacking energy: -811.783 Base-Backbone interact. energy: -3.935 local terms energy: -845.627569 where: bonds (distance) C4'-P energy: -167.930 bonds (distance) P-C4' energy: -155.889 flat angles C4'-P-C4' energy: -173.443 flat angles P-C4'-P energy: -121.118 tors. eta vs tors. theta energy: -227.248 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2750.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.151441 (E_RNA) where: Base-Base interactions energy: -1900.368 where: short stacking energy: -830.516 Base-Backbone interact. energy: -4.131 local terms energy: -849.652164 where: bonds (distance) C4'-P energy: -154.801 bonds (distance) P-C4' energy: -161.125 flat angles C4'-P-C4' energy: -171.197 flat angles P-C4'-P energy: -113.457 tors. eta vs tors. theta energy: -249.072 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2573.590252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.590252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.422631 (E_RNA) where: Base-Base interactions energy: -1747.464 where: short stacking energy: -729.468 Base-Backbone interact. energy: -2.271 local terms energy: -832.688465 where: bonds (distance) C4'-P energy: -148.228 bonds (distance) P-C4' energy: -181.954 flat angles C4'-P-C4' energy: -182.414 flat angles P-C4'-P energy: -99.800 tors. eta vs tors. theta energy: -220.293 Dist. restrs. and SS energy: 8.832 (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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2432.046271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.046271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.526222 (E_RNA) where: Base-Base interactions energy: -1649.372 where: short stacking energy: -683.632 Base-Backbone interact. energy: -0.422 local terms energy: -787.732044 where: bonds (distance) C4'-P energy: -158.456 bonds (distance) P-C4' energy: -146.810 flat angles C4'-P-C4' energy: -167.114 flat angles P-C4'-P energy: -112.024 tors. eta vs tors. theta energy: -203.328 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2238.800734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.800734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.607201 (E_RNA) where: Base-Base interactions energy: -1532.288 where: short stacking energy: -637.157 Base-Backbone interact. energy: -1.185 local terms energy: -710.134649 where: bonds (distance) C4'-P energy: -143.144 bonds (distance) P-C4' energy: -150.334 flat angles C4'-P-C4' energy: -149.071 flat angles P-C4'-P energy: -103.553 tors. eta vs tors. theta energy: -164.032 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2170.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.238336 (E_RNA) where: Base-Base interactions energy: -1511.118 where: short stacking energy: -610.742 Base-Backbone interact. energy: -1.664 local terms energy: -665.455565 where: bonds (distance) C4'-P energy: -131.610 bonds (distance) P-C4' energy: -127.635 flat angles C4'-P-C4' energy: -166.893 flat angles P-C4'-P energy: -93.535 tors. eta vs tors. theta energy: -145.783 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2111.533297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.533297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.278350 (E_RNA) where: Base-Base interactions energy: -1475.574 where: short stacking energy: -599.240 Base-Backbone interact. energy: -1.777 local terms energy: -643.927054 where: bonds (distance) C4'-P energy: -140.875 bonds (distance) P-C4' energy: -131.883 flat angles C4'-P-C4' energy: -136.395 flat angles P-C4'-P energy: -95.762 tors. eta vs tors. theta energy: -139.011 Dist. restrs. and SS energy: 9.745 (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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1999.636340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.636340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.568224 (E_RNA) where: Base-Base interactions energy: -1384.500 where: short stacking energy: -558.710 Base-Backbone interact. energy: -4.380 local terms energy: -617.688301 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -153.443 flat angles C4'-P-C4' energy: -124.119 flat angles P-C4'-P energy: -81.992 tors. eta vs tors. theta energy: -133.120 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3010.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.488288 (E_RNA) where: Base-Base interactions energy: -2067.326 where: short stacking energy: -873.996 Base-Backbone interact. energy: -3.402 local terms energy: -947.760364 where: bonds (distance) C4'-P energy: -176.200 bonds (distance) P-C4' energy: -169.038 flat angles C4'-P-C4' energy: -191.568 flat angles P-C4'-P energy: -133.474 tors. eta vs tors. theta energy: -277.481 Dist. restrs. and SS energy: 7.831 (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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2923.530413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.530413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.007557 (E_RNA) where: Base-Base interactions energy: -2003.262 where: short stacking energy: -878.531 Base-Backbone interact. energy: -0.795 local terms energy: -922.951103 where: bonds (distance) C4'-P energy: -150.414 bonds (distance) P-C4' energy: -177.965 flat angles C4'-P-C4' energy: -199.928 flat angles P-C4'-P energy: -132.074 tors. eta vs tors. theta energy: -262.570 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2791.585439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.585439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.024827 (E_RNA) where: Base-Base interactions energy: -1915.440 where: short stacking energy: -827.136 Base-Backbone interact. energy: -0.537 local terms energy: -878.048245 where: bonds (distance) C4'-P energy: -157.431 bonds (distance) P-C4' energy: -168.784 flat angles C4'-P-C4' energy: -190.699 flat angles P-C4'-P energy: -119.461 tors. eta vs tors. theta energy: -241.673 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2731.989349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.989349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.121094 (E_RNA) where: Base-Base interactions energy: -1904.898 where: short stacking energy: -803.305 Base-Backbone interact. energy: -3.594 local terms energy: -827.629413 where: bonds (distance) C4'-P energy: -144.077 bonds (distance) P-C4' energy: -155.462 flat angles C4'-P-C4' energy: -174.691 flat angles P-C4'-P energy: -111.091 tors. eta vs tors. theta energy: -242.308 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2515.305182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.305182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.234419 (E_RNA) where: Base-Base interactions energy: -1720.052 where: short stacking energy: -709.194 Base-Backbone interact. energy: -2.606 local terms energy: -801.576079 where: bonds (distance) C4'-P energy: -142.692 bonds (distance) P-C4' energy: -154.914 flat angles C4'-P-C4' energy: -180.456 flat angles P-C4'-P energy: -115.505 tors. eta vs tors. theta energy: -208.009 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2457.295529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.295529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.444445 (E_RNA) where: Base-Base interactions energy: -1674.557 where: short stacking energy: -723.270 Base-Backbone interact. energy: -0.780 local terms energy: -784.107641 where: bonds (distance) C4'-P energy: -142.738 bonds (distance) P-C4' energy: -137.555 flat angles C4'-P-C4' energy: -177.059 flat angles P-C4'-P energy: -113.293 tors. eta vs tors. theta energy: -213.463 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2302.563145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.563145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.249203 (E_RNA) where: Base-Base interactions energy: -1576.584 where: short stacking energy: -668.082 Base-Backbone interact. energy: -0.625 local terms energy: -730.039960 where: bonds (distance) C4'-P energy: -148.211 bonds (distance) P-C4' energy: -131.591 flat angles C4'-P-C4' energy: -166.710 flat angles P-C4'-P energy: -96.357 tors. eta vs tors. theta energy: -187.171 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2223.838330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.838330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.373594 (E_RNA) where: Base-Base interactions energy: -1529.142 where: short stacking energy: -637.543 Base-Backbone interact. energy: -2.962 local terms energy: -695.269668 where: bonds (distance) C4'-P energy: -123.438 bonds (distance) P-C4' energy: -142.311 flat angles C4'-P-C4' energy: -151.288 flat angles P-C4'-P energy: -107.254 tors. eta vs tors. theta energy: -170.979 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2070.626790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.626790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.861296 (E_RNA) where: Base-Base interactions energy: -1392.688 where: short stacking energy: -549.840 Base-Backbone interact. energy: 3.837 local terms energy: -686.010393 where: bonds (distance) C4'-P energy: -153.343 bonds (distance) P-C4' energy: -163.755 flat angles C4'-P-C4' energy: -150.342 flat angles P-C4'-P energy: -83.508 tors. eta vs tors. theta energy: -135.061 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -2017.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.512337 (E_RNA) where: Base-Base interactions energy: -1357.080 where: short stacking energy: -529.291 Base-Backbone interact. energy: -0.505 local terms energy: -670.927089 where: bonds (distance) C4'-P energy: -154.027 bonds (distance) P-C4' energy: -150.233 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -87.293 tors. eta vs tors. theta energy: -140.998 Dist. restrs. and SS energy: 10.725 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -3071.239161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.239161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.978827 (E_RNA) where: Base-Base interactions energy: -2140.351 where: short stacking energy: -926.734 Base-Backbone interact. energy: -2.306 local terms energy: -934.321425 where: bonds (distance) C4'-P energy: -169.514 bonds (distance) P-C4' energy: -176.101 flat angles C4'-P-C4' energy: -208.689 flat angles P-C4'-P energy: -113.958 tors. eta vs tors. theta energy: -266.059 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2914.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.270662 (E_RNA) where: Base-Base interactions energy: -2001.087 where: short stacking energy: -866.601 Base-Backbone interact. energy: -2.873 local terms energy: -915.310655 where: bonds (distance) C4'-P energy: -165.527 bonds (distance) P-C4' energy: -155.304 flat angles C4'-P-C4' energy: -191.386 flat angles P-C4'-P energy: -127.005 tors. eta vs tors. theta energy: -276.089 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2821.652488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.652488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.860751 (E_RNA) where: Base-Base interactions energy: -1936.064 where: short stacking energy: -846.904 Base-Backbone interact. energy: -2.466 local terms energy: -885.331035 where: bonds (distance) C4'-P energy: -176.094 bonds (distance) P-C4' energy: -150.848 flat angles C4'-P-C4' energy: -181.247 flat angles P-C4'-P energy: -119.573 tors. eta vs tors. theta energy: -257.569 Dist. restrs. and SS energy: 2.208 (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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2714.482987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.482987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.063360 (E_RNA) where: Base-Base interactions energy: -1850.592 where: short stacking energy: -765.948 Base-Backbone interact. energy: -1.740 local terms energy: -864.731053 where: bonds (distance) C4'-P energy: -159.712 bonds (distance) P-C4' energy: -158.815 flat angles C4'-P-C4' energy: -180.918 flat angles P-C4'-P energy: -137.366 tors. eta vs tors. theta energy: -227.921 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2448.521379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.521379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.301267 (E_RNA) where: Base-Base interactions energy: -1702.981 where: short stacking energy: -687.561 Base-Backbone interact. energy: 0.124 local terms energy: -754.443609 where: bonds (distance) C4'-P energy: -145.874 bonds (distance) P-C4' energy: -146.202 flat angles C4'-P-C4' energy: -169.291 flat angles P-C4'-P energy: -106.042 tors. eta vs tors. theta energy: -187.035 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2451.372494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.372494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.855691 (E_RNA) where: Base-Base interactions energy: -1676.171 where: short stacking energy: -693.717 Base-Backbone interact. energy: -2.214 local terms energy: -777.470577 where: bonds (distance) C4'-P energy: -127.961 bonds (distance) P-C4' energy: -160.767 flat angles C4'-P-C4' energy: -176.646 flat angles P-C4'-P energy: -111.050 tors. eta vs tors. theta energy: -201.046 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2241.389232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.389232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.409605 (E_RNA) where: Base-Base interactions energy: -1542.674 where: short stacking energy: -646.924 Base-Backbone interact. energy: 1.561 local terms energy: -706.296135 where: bonds (distance) C4'-P energy: -136.101 bonds (distance) P-C4' energy: -139.802 flat angles C4'-P-C4' energy: -165.235 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -168.204 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2157.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.133630 (E_RNA) where: Base-Base interactions energy: -1444.900 where: short stacking energy: -620.714 Base-Backbone interact. energy: -0.488 local terms energy: -720.745765 where: bonds (distance) C4'-P energy: -124.004 bonds (distance) P-C4' energy: -174.276 flat angles C4'-P-C4' energy: -157.945 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -168.410 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2087.781416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.781416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.370242 (E_RNA) where: Base-Base interactions energy: -1455.900 where: short stacking energy: -570.131 Base-Backbone interact. energy: -1.163 local terms energy: -635.307937 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -127.219 flat angles C4'-P-C4' energy: -133.239 flat angles P-C4'-P energy: -107.852 tors. eta vs tors. theta energy: -141.841 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1978.402142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.760391 (E_RNA) where: Base-Base interactions energy: -1406.152 where: short stacking energy: -554.781 Base-Backbone interact. energy: -3.562 local terms energy: -577.046556 where: bonds (distance) C4'-P energy: -113.630 bonds (distance) P-C4' energy: -121.827 flat angles C4'-P-C4' energy: -137.624 flat angles P-C4'-P energy: -76.380 tors. eta vs tors. theta energy: -127.585 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3021.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.743185 (E_RNA) where: Base-Base interactions energy: -2074.769 where: short stacking energy: -914.352 Base-Backbone interact. energy: -2.376 local terms energy: -949.598282 where: bonds (distance) C4'-P energy: -174.474 bonds (distance) P-C4' energy: -156.182 flat angles C4'-P-C4' energy: -208.454 flat angles P-C4'-P energy: -137.547 tors. eta vs tors. theta energy: -272.941 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2903.920075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.920075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.517138 (E_RNA) where: Base-Base interactions energy: -1993.238 where: short stacking energy: -869.962 Base-Backbone interact. energy: -0.416 local terms energy: -912.863228 where: bonds (distance) C4'-P energy: -141.860 bonds (distance) P-C4' energy: -166.377 flat angles C4'-P-C4' energy: -196.960 flat angles P-C4'-P energy: -139.428 tors. eta vs tors. theta energy: -268.238 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2815.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.726974 (E_RNA) where: Base-Base interactions energy: -1926.979 where: short stacking energy: -822.337 Base-Backbone interact. energy: -2.864 local terms energy: -888.884423 where: bonds (distance) C4'-P energy: -169.787 bonds (distance) P-C4' energy: -161.607 flat angles C4'-P-C4' energy: -189.457 flat angles P-C4'-P energy: -120.847 tors. eta vs tors. theta energy: -247.187 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2706.063201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.063201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.141557 (E_RNA) where: Base-Base interactions energy: -1835.103 where: short stacking energy: -780.433 Base-Backbone interact. energy: -0.329 local terms energy: -873.709931 where: bonds (distance) C4'-P energy: -164.654 bonds (distance) P-C4' energy: -182.197 flat angles C4'-P-C4' energy: -173.272 flat angles P-C4'-P energy: -131.864 tors. eta vs tors. theta energy: -221.723 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2487.944874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.130419 (E_RNA) where: Base-Base interactions energy: -1744.789 where: short stacking energy: -714.978 Base-Backbone interact. energy: -1.920 local terms energy: -757.420855 where: bonds (distance) C4'-P energy: -137.026 bonds (distance) P-C4' energy: -152.249 flat angles C4'-P-C4' energy: -166.737 flat angles P-C4'-P energy: -108.307 tors. eta vs tors. theta energy: -193.103 Dist. restrs. and SS energy: 16.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2486.765008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.765008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.383851 (E_RNA) where: Base-Base interactions energy: -1693.431 where: short stacking energy: -714.514 Base-Backbone interact. energy: -2.622 local terms energy: -794.331535 where: bonds (distance) C4'-P energy: -147.366 bonds (distance) P-C4' energy: -152.646 flat angles C4'-P-C4' energy: -188.711 flat angles P-C4'-P energy: -107.302 tors. eta vs tors. theta energy: -198.307 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2313.677118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.677118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.476587 (E_RNA) where: Base-Base interactions energy: -1567.856 where: short stacking energy: -690.758 Base-Backbone interact. energy: 3.069 local terms energy: -753.688881 where: bonds (distance) C4'-P energy: -155.764 bonds (distance) P-C4' energy: -153.863 flat angles C4'-P-C4' energy: -160.552 flat angles P-C4'-P energy: -106.206 tors. eta vs tors. theta energy: -177.305 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2179.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.422920 (E_RNA) where: Base-Base interactions energy: -1505.877 where: short stacking energy: -608.355 Base-Backbone interact. energy: -0.516 local terms energy: -679.030022 where: bonds (distance) C4'-P energy: -130.254 bonds (distance) P-C4' energy: -133.155 flat angles C4'-P-C4' energy: -152.215 flat angles P-C4'-P energy: -103.246 tors. eta vs tors. theta energy: -160.160 Dist. restrs. and SS energy: 6.326 (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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2151.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.686101 (E_RNA) where: Base-Base interactions energy: -1461.642 where: short stacking energy: -613.811 Base-Backbone interact. energy: -2.194 local terms energy: -690.850585 where: bonds (distance) C4'-P energy: -121.245 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -153.412 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -176.603 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1983.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.166512 (E_RNA) where: Base-Base interactions energy: -1409.690 where: short stacking energy: -534.916 Base-Backbone interact. energy: -2.885 local terms energy: -575.591641 where: bonds (distance) C4'-P energy: -108.542 bonds (distance) P-C4' energy: -137.234 flat angles C4'-P-C4' energy: -130.156 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -132.987 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2988.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.642204 (E_RNA) where: Base-Base interactions energy: -2020.338 where: short stacking energy: -899.570 Base-Backbone interact. energy: -1.902 local terms energy: -968.401579 where: bonds (distance) C4'-P energy: -178.046 bonds (distance) P-C4' energy: -166.951 flat angles C4'-P-C4' energy: -200.620 flat angles P-C4'-P energy: -148.651 tors. eta vs tors. theta energy: -274.133 Dist. restrs. and SS energy: 2.079 (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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2964.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.320989 (E_RNA) where: Base-Base interactions energy: -2050.159 where: short stacking energy: -883.331 Base-Backbone interact. energy: -2.731 local terms energy: -917.430426 where: bonds (distance) C4'-P energy: -170.904 bonds (distance) P-C4' energy: -174.482 flat angles C4'-P-C4' energy: -190.241 flat angles P-C4'-P energy: -118.223 tors. eta vs tors. theta energy: -263.581 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2825.004290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.004290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.072844 (E_RNA) where: Base-Base interactions energy: -1954.108 where: short stacking energy: -860.517 Base-Backbone interact. energy: -2.122 local terms energy: -871.843173 where: bonds (distance) C4'-P energy: -166.986 bonds (distance) P-C4' energy: -142.831 flat angles C4'-P-C4' energy: -185.150 flat angles P-C4'-P energy: -128.077 tors. eta vs tors. theta energy: -248.800 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2721.044997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.044997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.576749 (E_RNA) where: Base-Base interactions energy: -1835.756 where: short stacking energy: -766.374 Base-Backbone interact. energy: -4.034 local terms energy: -883.786438 where: bonds (distance) C4'-P energy: -156.097 bonds (distance) P-C4' energy: -179.933 flat angles C4'-P-C4' energy: -190.749 flat angles P-C4'-P energy: -124.551 tors. eta vs tors. theta energy: -232.456 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2510.673117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.673117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.142791 (E_RNA) where: Base-Base interactions energy: -1733.228 where: short stacking energy: -701.257 Base-Backbone interact. energy: -0.141 local terms energy: -788.773516 where: bonds (distance) C4'-P energy: -140.135 bonds (distance) P-C4' energy: -167.871 flat angles C4'-P-C4' energy: -178.694 flat angles P-C4'-P energy: -111.622 tors. eta vs tors. theta energy: -190.450 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2447.379294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.379294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.019151 (E_RNA) where: Base-Base interactions energy: -1691.381 where: short stacking energy: -722.467 Base-Backbone interact. energy: 1.128 local terms energy: -759.765827 where: bonds (distance) C4'-P energy: -137.158 bonds (distance) P-C4' energy: -149.945 flat angles C4'-P-C4' energy: -167.897 flat angles P-C4'-P energy: -98.304 tors. eta vs tors. theta energy: -206.462 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2308.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.302979 (E_RNA) where: Base-Base interactions energy: -1576.426 where: short stacking energy: -667.913 Base-Backbone interact. energy: 1.222 local terms energy: -738.099017 where: bonds (distance) C4'-P energy: -147.729 bonds (distance) P-C4' energy: -158.039 flat angles C4'-P-C4' energy: -167.433 flat angles P-C4'-P energy: -90.881 tors. eta vs tors. theta energy: -174.017 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2287.495977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.495977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.251023 (E_RNA) where: Base-Base interactions energy: -1541.906 where: short stacking energy: -660.396 Base-Backbone interact. energy: -1.143 local terms energy: -750.202674 where: bonds (distance) C4'-P energy: -143.735 bonds (distance) P-C4' energy: -158.007 flat angles C4'-P-C4' energy: -158.395 flat angles P-C4'-P energy: -100.833 tors. eta vs tors. theta energy: -189.233 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2175.020087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.020087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.554966 (E_RNA) where: Base-Base interactions energy: -1510.663 where: short stacking energy: -600.199 Base-Backbone interact. energy: 0.093 local terms energy: -668.985396 where: bonds (distance) C4'-P energy: -137.174 bonds (distance) P-C4' energy: -135.324 flat angles C4'-P-C4' energy: -158.075 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -158.506 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: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -2028.635049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.635049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.606148 (E_RNA) where: Base-Base interactions energy: -1427.273 where: short stacking energy: -579.994 Base-Backbone interact. energy: 5.169 local terms energy: -611.501911 where: bonds (distance) C4'-P energy: -118.104 bonds (distance) P-C4' energy: -126.349 flat angles C4'-P-C4' energy: -147.230 flat angles P-C4'-P energy: -80.825 tors. eta vs tors. theta energy: -138.994 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2966.237336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.237336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.226291 (E_RNA) where: Base-Base interactions energy: -2034.039 where: short stacking energy: -886.825 Base-Backbone interact. energy: 1.418 local terms energy: -936.605033 where: bonds (distance) C4'-P energy: -165.148 bonds (distance) P-C4' energy: -171.138 flat angles C4'-P-C4' energy: -201.495 flat angles P-C4'-P energy: -125.824 tors. eta vs tors. theta energy: -272.999 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2903.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.660094 (E_RNA) where: Base-Base interactions energy: -1990.023 where: short stacking energy: -868.572 Base-Backbone interact. energy: -4.868 local terms energy: -913.769038 where: bonds (distance) C4'-P energy: -160.005 bonds (distance) P-C4' energy: -161.986 flat angles C4'-P-C4' energy: -201.217 flat angles P-C4'-P energy: -131.705 tors. eta vs tors. theta energy: -258.856 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2837.565978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.565978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.758307 (E_RNA) where: Base-Base interactions energy: -1927.347 where: short stacking energy: -855.662 Base-Backbone interact. energy: -0.546 local terms energy: -911.865887 where: bonds (distance) C4'-P energy: -168.161 bonds (distance) P-C4' energy: -172.816 flat angles C4'-P-C4' energy: -184.931 flat angles P-C4'-P energy: -129.083 tors. eta vs tors. theta energy: -256.874 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2710.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.629635 (E_RNA) where: Base-Base interactions energy: -1871.496 where: short stacking energy: -762.391 Base-Backbone interact. energy: -3.667 local terms energy: -836.467227 where: bonds (distance) C4'-P energy: -135.595 bonds (distance) P-C4' energy: -147.848 flat angles C4'-P-C4' energy: -191.095 flat angles P-C4'-P energy: -128.141 tors. eta vs tors. theta energy: -233.787 Dist. restrs. and SS energy: 1.568 (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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2502.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.170506 (E_RNA) where: Base-Base interactions energy: -1721.015 where: short stacking energy: -665.479 Base-Backbone interact. energy: -5.723 local terms energy: -791.432649 where: bonds (distance) C4'-P energy: -157.283 bonds (distance) P-C4' energy: -157.767 flat angles C4'-P-C4' energy: -180.136 flat angles P-C4'-P energy: -112.713 tors. eta vs tors. theta energy: -183.533 Dist. restrs. and SS energy: 15.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2410.170651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.525610 (E_RNA) where: Base-Base interactions energy: -1623.822 where: short stacking energy: -677.489 Base-Backbone interact. energy: -2.830 local terms energy: -787.873611 where: bonds (distance) C4'-P energy: -134.935 bonds (distance) P-C4' energy: -156.315 flat angles C4'-P-C4' energy: -185.201 flat angles P-C4'-P energy: -113.192 tors. eta vs tors. theta energy: -198.230 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2300.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.304763 (E_RNA) where: Base-Base interactions energy: -1571.598 where: short stacking energy: -659.366 Base-Backbone interact. energy: -2.033 local terms energy: -729.674222 where: bonds (distance) C4'-P energy: -136.692 bonds (distance) P-C4' energy: -139.692 flat angles C4'-P-C4' energy: -159.955 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -188.563 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. 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: -2201.416309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.416309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.240391 (E_RNA) where: Base-Base interactions energy: -1504.284 where: short stacking energy: -637.232 Base-Backbone interact. energy: -3.406 local terms energy: -702.550440 where: bonds (distance) C4'-P energy: -155.612 bonds (distance) P-C4' energy: -136.594 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -87.088 tors. eta vs tors. theta energy: -160.517 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2131.768939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.768939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.385378 (E_RNA) where: Base-Base interactions energy: -1462.000 where: short stacking energy: -585.082 Base-Backbone interact. energy: -1.175 local terms energy: -673.210647 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -156.356 flat angles P-C4'-P energy: -97.158 tors. eta vs tors. theta energy: -169.992 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1987.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.376711 (E_RNA) where: Base-Base interactions energy: -1361.992 where: short stacking energy: -547.029 Base-Backbone interact. energy: -3.314 local terms energy: -632.070920 where: bonds (distance) C4'-P energy: -136.946 bonds (distance) P-C4' energy: -140.378 flat angles C4'-P-C4' energy: -137.928 flat angles P-C4'-P energy: -84.114 tors. eta vs tors. theta energy: -132.705 Dist. restrs. and SS energy: 10.251 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2973.250276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.250276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.295155 (E_RNA) where: Base-Base interactions energy: -2026.982 where: short stacking energy: -866.112 Base-Backbone interact. energy: -4.130 local terms energy: -947.182860 where: bonds (distance) C4'-P energy: -176.537 bonds (distance) P-C4' energy: -183.396 flat angles C4'-P-C4' energy: -195.286 flat angles P-C4'-P energy: -132.173 tors. eta vs tors. theta energy: -259.791 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2948.115058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.115058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.668368 (E_RNA) where: Base-Base interactions energy: -2004.216 where: short stacking energy: -896.786 Base-Backbone interact. energy: -3.579 local terms energy: -941.873455 where: bonds (distance) C4'-P energy: -166.398 bonds (distance) P-C4' energy: -163.151 flat angles C4'-P-C4' energy: -189.752 flat angles P-C4'-P energy: -139.413 tors. eta vs tors. theta energy: -283.159 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2766.883844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.883844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.843659 (E_RNA) where: Base-Base interactions energy: -1914.129 where: short stacking energy: -826.316 Base-Backbone interact. energy: 0.289 local terms energy: -855.003627 where: bonds (distance) C4'-P energy: -165.201 bonds (distance) P-C4' energy: -137.270 flat angles C4'-P-C4' energy: -192.283 flat angles P-C4'-P energy: -119.406 tors. eta vs tors. theta energy: -240.844 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2742.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.441496 (E_RNA) where: Base-Base interactions energy: -1881.265 where: short stacking energy: -807.233 Base-Backbone interact. energy: 0.517 local terms energy: -863.693125 where: bonds (distance) C4'-P energy: -167.792 bonds (distance) P-C4' energy: -158.911 flat angles C4'-P-C4' energy: -186.388 flat angles P-C4'-P energy: -113.276 tors. eta vs tors. theta energy: -237.326 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2521.258601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.258601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.238656 (E_RNA) where: Base-Base interactions energy: -1758.975 where: short stacking energy: -728.472 Base-Backbone interact. energy: -3.407 local terms energy: -769.857161 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -162.622 flat angles C4'-P-C4' energy: -161.978 flat angles P-C4'-P energy: -105.354 tors. eta vs tors. theta energy: -196.998 Dist. restrs. and SS energy: 10.980 (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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2372.483018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.840515 (E_RNA) where: Base-Base interactions energy: -1587.701 where: short stacking energy: -669.872 Base-Backbone interact. energy: -2.077 local terms energy: -785.062566 where: bonds (distance) C4'-P energy: -147.225 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -175.088 flat angles P-C4'-P energy: -120.317 tors. eta vs tors. theta energy: -195.029 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2279.304006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.304006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.755964 (E_RNA) where: Base-Base interactions energy: -1547.106 where: short stacking energy: -659.439 Base-Backbone interact. energy: -3.277 local terms energy: -732.373677 where: bonds (distance) C4'-P energy: -147.871 bonds (distance) P-C4' energy: -137.910 flat angles C4'-P-C4' energy: -161.426 flat angles P-C4'-P energy: -111.525 tors. eta vs tors. theta energy: -173.642 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2206.054450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.054450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.501885 (E_RNA) where: Base-Base interactions energy: -1488.470 where: short stacking energy: -620.951 Base-Backbone interact. energy: 1.581 local terms energy: -725.612892 where: bonds (distance) C4'-P energy: -143.327 bonds (distance) P-C4' energy: -148.032 flat angles C4'-P-C4' energy: -161.372 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -171.326 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2103.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.249577 (E_RNA) where: Base-Base interactions energy: -1468.581 where: short stacking energy: -589.325 Base-Backbone interact. energy: 2.519 local terms energy: -642.187377 where: bonds (distance) C4'-P energy: -126.255 bonds (distance) P-C4' energy: -122.756 flat angles C4'-P-C4' energy: -151.990 flat angles P-C4'-P energy: -104.598 tors. eta vs tors. theta energy: -136.589 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -2019.650731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.650731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.760229 (E_RNA) where: Base-Base interactions energy: -1379.911 where: short stacking energy: -567.576 Base-Backbone interact. energy: -2.922 local terms energy: -641.927187 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -137.811 flat angles C4'-P-C4' energy: -138.811 flat angles P-C4'-P energy: -82.340 tors. eta vs tors. theta energy: -145.444 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2970.648039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.648039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.262311 (E_RNA) where: Base-Base interactions energy: -2035.472 where: short stacking energy: -859.832 Base-Backbone interact. energy: -2.242 local terms energy: -936.547992 where: bonds (distance) C4'-P energy: -163.093 bonds (distance) P-C4' energy: -168.432 flat angles C4'-P-C4' energy: -206.740 flat angles P-C4'-P energy: -138.108 tors. eta vs tors. theta energy: -260.176 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2896.583695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.583695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.725211 (E_RNA) where: Base-Base interactions energy: -1986.296 where: short stacking energy: -861.436 Base-Backbone interact. energy: 0.444 local terms energy: -912.873881 where: bonds (distance) C4'-P energy: -173.884 bonds (distance) P-C4' energy: -148.923 flat angles C4'-P-C4' energy: -189.131 flat angles P-C4'-P energy: -145.030 tors. eta vs tors. theta energy: -255.906 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2753.864440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.864440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.257129 (E_RNA) where: Base-Base interactions energy: -1882.684 where: short stacking energy: -810.716 Base-Backbone interact. energy: 2.390 local terms energy: -876.963762 where: bonds (distance) C4'-P energy: -141.216 bonds (distance) P-C4' energy: -162.272 flat angles C4'-P-C4' energy: -190.569 flat angles P-C4'-P energy: -123.572 tors. eta vs tors. theta energy: -259.335 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2680.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.737239 (E_RNA) where: Base-Base interactions energy: -1854.656 where: short stacking energy: -804.685 Base-Backbone interact. energy: -2.529 local terms energy: -826.551458 where: bonds (distance) C4'-P energy: -140.588 bonds (distance) P-C4' energy: -150.767 flat angles C4'-P-C4' energy: -175.321 flat angles P-C4'-P energy: -125.080 tors. eta vs tors. theta energy: -234.795 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2547.013681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.013681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.781096 (E_RNA) where: Base-Base interactions energy: -1754.656 where: short stacking energy: -726.081 Base-Backbone interact. energy: -0.260 local terms energy: -801.865140 where: bonds (distance) C4'-P energy: -139.638 bonds (distance) P-C4' energy: -162.024 flat angles C4'-P-C4' energy: -174.307 flat angles P-C4'-P energy: -115.514 tors. eta vs tors. theta energy: -210.381 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2379.598301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.598301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.208443 (E_RNA) where: Base-Base interactions energy: -1644.742 where: short stacking energy: -706.887 Base-Backbone interact. energy: 8.097 local terms energy: -747.563495 where: bonds (distance) C4'-P energy: -139.805 bonds (distance) P-C4' energy: -154.061 flat angles C4'-P-C4' energy: -156.129 flat angles P-C4'-P energy: -110.695 tors. eta vs tors. theta energy: -186.873 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2257.316098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.316098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.989213 (E_RNA) where: Base-Base interactions energy: -1549.872 where: short stacking energy: -637.828 Base-Backbone interact. energy: 3.252 local terms energy: -720.369605 where: bonds (distance) C4'-P energy: -150.080 bonds (distance) P-C4' energy: -150.502 flat angles C4'-P-C4' energy: -154.226 flat angles P-C4'-P energy: -102.887 tors. eta vs tors. theta energy: -162.675 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2178.982876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.982876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.646380 (E_RNA) where: Base-Base interactions energy: -1488.559 where: short stacking energy: -623.514 Base-Backbone interact. energy: 0.411 local terms energy: -701.498471 where: bonds (distance) C4'-P energy: -141.166 bonds (distance) P-C4' energy: -141.140 flat angles C4'-P-C4' energy: -146.411 flat angles P-C4'-P energy: -107.733 tors. eta vs tors. theta energy: -165.048 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2117.336839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.336839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.701716 (E_RNA) where: Base-Base interactions energy: -1438.643 where: short stacking energy: -569.585 Base-Backbone interact. energy: 2.868 local terms energy: -693.926441 where: bonds (distance) C4'-P energy: -145.088 bonds (distance) P-C4' energy: -137.080 flat angles C4'-P-C4' energy: -172.240 flat angles P-C4'-P energy: -90.632 tors. eta vs tors. theta energy: -148.887 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1936.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.758549 (E_RNA) where: Base-Base interactions energy: -1380.627 where: short stacking energy: -560.256 Base-Backbone interact. energy: 2.838 local terms energy: -564.969642 where: bonds (distance) C4'-P energy: -107.724 bonds (distance) P-C4' energy: -130.400 flat angles C4'-P-C4' energy: -127.190 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -124.822 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2956.383584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.383584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.702883 (E_RNA) where: Base-Base interactions energy: -2012.319 where: short stacking energy: -888.767 Base-Backbone interact. energy: -3.292 local terms energy: -942.091268 where: bonds (distance) C4'-P energy: -160.531 bonds (distance) P-C4' energy: -179.313 flat angles C4'-P-C4' energy: -201.906 flat angles P-C4'-P energy: -136.072 tors. eta vs tors. theta energy: -264.270 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2936.988769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.988769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.160189 (E_RNA) where: Base-Base interactions energy: -2024.513 where: short stacking energy: -894.451 Base-Backbone interact. energy: -2.133 local terms energy: -914.514233 where: bonds (distance) C4'-P energy: -160.783 bonds (distance) P-C4' energy: -166.433 flat angles C4'-P-C4' energy: -197.029 flat angles P-C4'-P energy: -129.459 tors. eta vs tors. theta energy: -260.811 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2779.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.597991 (E_RNA) where: Base-Base interactions energy: -1899.529 where: short stacking energy: -795.550 Base-Backbone interact. energy: -1.318 local terms energy: -879.751544 where: bonds (distance) C4'-P energy: -161.811 bonds (distance) P-C4' energy: -160.824 flat angles C4'-P-C4' energy: -197.349 flat angles P-C4'-P energy: -123.641 tors. eta vs tors. theta energy: -236.127 Dist. restrs. and SS energy: 1.354 (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: 244 Temperature: 1.050000 Total energy: -2690.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.600521 (E_RNA) where: Base-Base interactions energy: -1856.246 where: short stacking energy: -802.830 Base-Backbone interact. energy: -3.362 local terms energy: -832.992045 where: bonds (distance) C4'-P energy: -148.928 bonds (distance) P-C4' energy: -146.581 flat angles C4'-P-C4' energy: -181.857 flat angles P-C4'-P energy: -120.021 tors. eta vs tors. theta energy: -235.605 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2514.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.607716 (E_RNA) where: Base-Base interactions energy: -1753.172 where: short stacking energy: -714.966 Base-Backbone interact. energy: -0.482 local terms energy: -774.954248 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -162.145 flat angles C4'-P-C4' energy: -179.245 flat angles P-C4'-P energy: -104.204 tors. eta vs tors. theta energy: -192.048 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2413.065819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.065819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.203486 (E_RNA) where: Base-Base interactions energy: -1636.338 where: short stacking energy: -683.357 Base-Backbone interact. energy: 3.399 local terms energy: -784.264457 where: bonds (distance) C4'-P energy: -141.207 bonds (distance) P-C4' energy: -160.000 flat angles C4'-P-C4' energy: -159.985 flat angles P-C4'-P energy: -106.431 tors. eta vs tors. theta energy: -216.641 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2278.699058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.699058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.768161 (E_RNA) where: Base-Base interactions energy: -1610.640 where: short stacking energy: -662.074 Base-Backbone interact. energy: -1.576 local terms energy: -669.552403 where: bonds (distance) C4'-P energy: -118.187 bonds (distance) P-C4' energy: -130.781 flat angles C4'-P-C4' energy: -160.618 flat angles P-C4'-P energy: -93.687 tors. eta vs tors. theta energy: -166.279 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2201.714310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.714310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.786716 (E_RNA) where: Base-Base interactions energy: -1508.735 where: short stacking energy: -611.083 Base-Backbone interact. energy: 1.030 local terms energy: -698.081571 where: bonds (distance) C4'-P energy: -143.873 bonds (distance) P-C4' energy: -139.868 flat angles C4'-P-C4' energy: -158.144 flat angles P-C4'-P energy: -108.075 tors. eta vs tors. theta energy: -148.121 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2055.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.426763 (E_RNA) where: Base-Base interactions energy: -1443.173 where: short stacking energy: -566.023 Base-Backbone interact. energy: -1.972 local terms energy: -617.281145 where: bonds (distance) C4'-P energy: -130.845 bonds (distance) P-C4' energy: -123.421 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -83.509 tors. eta vs tors. theta energy: -150.768 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1987.977011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.977011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.684956 (E_RNA) where: Base-Base interactions energy: -1352.868 where: short stacking energy: -533.258 Base-Backbone interact. energy: -2.108 local terms energy: -644.708910 where: bonds (distance) C4'-P energy: -157.856 bonds (distance) P-C4' energy: -124.969 flat angles C4'-P-C4' energy: -145.143 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -144.577 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -3015.658913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.658913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.962370 (E_RNA) where: Base-Base interactions energy: -2059.145 where: short stacking energy: -924.745 Base-Backbone interact. energy: -0.355 local terms energy: -958.462331 where: bonds (distance) C4'-P energy: -160.273 bonds (distance) P-C4' energy: -173.904 flat angles C4'-P-C4' energy: -207.085 flat angles P-C4'-P energy: -143.890 tors. eta vs tors. theta energy: -273.310 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2921.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.028180 (E_RNA) where: Base-Base interactions energy: -2013.744 where: short stacking energy: -847.692 Base-Backbone interact. energy: -2.895 local terms energy: -910.389236 where: bonds (distance) C4'-P energy: -161.928 bonds (distance) P-C4' energy: -174.059 flat angles C4'-P-C4' energy: -190.063 flat angles P-C4'-P energy: -126.380 tors. eta vs tors. theta energy: -257.959 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2778.783836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.783836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.651960 (E_RNA) where: Base-Base interactions energy: -1908.130 where: short stacking energy: -834.764 Base-Backbone interact. energy: 1.721 local terms energy: -875.243041 where: bonds (distance) C4'-P energy: -163.568 bonds (distance) P-C4' energy: -154.665 flat angles C4'-P-C4' energy: -186.813 flat angles P-C4'-P energy: -119.712 tors. eta vs tors. theta energy: -250.485 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2693.305282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.305282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.889548 (E_RNA) where: Base-Base interactions energy: -1849.547 where: short stacking energy: -781.285 Base-Backbone interact. energy: -6.406 local terms energy: -840.936373 where: bonds (distance) C4'-P energy: -146.729 bonds (distance) P-C4' energy: -158.771 flat angles C4'-P-C4' energy: -175.171 flat angles P-C4'-P energy: -132.631 tors. eta vs tors. theta energy: -227.635 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2506.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.233303 (E_RNA) where: Base-Base interactions energy: -1730.143 where: short stacking energy: -735.071 Base-Backbone interact. energy: -0.485 local terms energy: -785.605436 where: bonds (distance) C4'-P energy: -162.074 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -162.548 flat angles P-C4'-P energy: -109.854 tors. eta vs tors. theta energy: -208.897 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2381.689971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.461718 (E_RNA) where: Base-Base interactions energy: -1603.109 where: short stacking energy: -702.216 Base-Backbone interact. energy: -3.324 local terms energy: -778.028696 where: bonds (distance) C4'-P energy: -144.170 bonds (distance) P-C4' energy: -147.653 flat angles C4'-P-C4' energy: -165.611 flat angles P-C4'-P energy: -118.108 tors. eta vs tors. theta energy: -202.488 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2268.673604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.673604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.863789 (E_RNA) where: Base-Base interactions energy: -1556.561 where: short stacking energy: -648.795 Base-Backbone interact. energy: 0.242 local terms energy: -715.544586 where: bonds (distance) C4'-P energy: -147.600 bonds (distance) P-C4' energy: -118.401 flat angles C4'-P-C4' energy: -173.519 flat angles P-C4'-P energy: -107.280 tors. eta vs tors. theta energy: -168.744 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2226.405297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.405297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.699861 (E_RNA) where: Base-Base interactions energy: -1528.939 where: short stacking energy: -643.958 Base-Backbone interact. energy: -1.499 local terms energy: -702.261577 where: bonds (distance) C4'-P energy: -136.943 bonds (distance) P-C4' energy: -132.922 flat angles C4'-P-C4' energy: -159.026 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -164.209 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2110.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.923021 (E_RNA) where: Base-Base interactions energy: -1481.397 where: short stacking energy: -605.947 Base-Backbone interact. energy: -1.940 local terms energy: -630.586422 where: bonds (distance) C4'-P energy: -141.373 bonds (distance) P-C4' energy: -123.388 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -103.510 tors. eta vs tors. theta energy: -142.201 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1907.948933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.948933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.741098 (E_RNA) where: Base-Base interactions energy: -1305.724 where: short stacking energy: -539.544 Base-Backbone interact. energy: 3.216 local terms energy: -620.233986 where: bonds (distance) C4'-P energy: -142.942 bonds (distance) P-C4' energy: -125.952 flat angles C4'-P-C4' energy: -130.845 flat angles P-C4'-P energy: -90.810 tors. eta vs tors. theta energy: -129.686 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2994.922829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.922829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.282381 (E_RNA) where: Base-Base interactions energy: -2027.507 where: short stacking energy: -935.212 Base-Backbone interact. energy: -0.881 local terms energy: -969.895050 where: bonds (distance) C4'-P energy: -170.323 bonds (distance) P-C4' energy: -172.668 flat angles C4'-P-C4' energy: -203.266 flat angles P-C4'-P energy: -129.222 tors. eta vs tors. theta energy: -294.416 Dist. restrs. and SS energy: 3.360 (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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2923.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.772201 (E_RNA) where: Base-Base interactions energy: -1997.774 where: short stacking energy: -850.429 Base-Backbone interact. energy: -3.219 local terms energy: -926.778804 where: bonds (distance) C4'-P energy: -179.125 bonds (distance) P-C4' energy: -173.921 flat angles C4'-P-C4' energy: -184.795 flat angles P-C4'-P energy: -125.153 tors. eta vs tors. theta energy: -263.785 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2807.595393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.595393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.142116 (E_RNA) where: Base-Base interactions energy: -1931.073 where: short stacking energy: -829.041 Base-Backbone interact. energy: 1.374 local terms energy: -879.442751 where: bonds (distance) C4'-P energy: -159.652 bonds (distance) P-C4' energy: -165.067 flat angles C4'-P-C4' energy: -190.305 flat angles P-C4'-P energy: -127.934 tors. eta vs tors. theta energy: -236.485 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2681.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.261569 (E_RNA) where: Base-Base interactions energy: -1851.979 where: short stacking energy: -795.840 Base-Backbone interact. energy: -4.532 local terms energy: -827.750500 where: bonds (distance) C4'-P energy: -142.769 bonds (distance) P-C4' energy: -151.748 flat angles C4'-P-C4' energy: -179.786 flat angles P-C4'-P energy: -121.999 tors. eta vs tors. theta energy: -231.448 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2519.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.389549 (E_RNA) where: Base-Base interactions energy: -1739.130 where: short stacking energy: -729.453 Base-Backbone interact. energy: -1.726 local terms energy: -787.533856 where: bonds (distance) C4'-P energy: -144.732 bonds (distance) P-C4' energy: -156.700 flat angles C4'-P-C4' energy: -161.760 flat angles P-C4'-P energy: -123.969 tors. eta vs tors. theta energy: -200.373 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2404.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.013519 (E_RNA) where: Base-Base interactions energy: -1633.315 where: short stacking energy: -700.282 Base-Backbone interact. energy: -1.875 local terms energy: -771.822970 where: bonds (distance) C4'-P energy: -144.377 bonds (distance) P-C4' energy: -145.524 flat angles C4'-P-C4' energy: -171.493 flat angles P-C4'-P energy: -98.704 tors. eta vs tors. theta energy: -211.724 Dist. restrs. and SS energy: 2.186 (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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2352.581482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.581482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.063985 (E_RNA) where: Base-Base interactions energy: -1609.805 where: short stacking energy: -679.483 Base-Backbone interact. energy: -1.267 local terms energy: -744.992540 where: bonds (distance) C4'-P energy: -120.972 bonds (distance) P-C4' energy: -154.656 flat angles C4'-P-C4' energy: -164.654 flat angles P-C4'-P energy: -122.121 tors. eta vs tors. theta energy: -182.591 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2161.260321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.592739 (E_RNA) where: Base-Base interactions energy: -1476.764 where: short stacking energy: -596.659 Base-Backbone interact. energy: 2.401 local terms energy: -695.229313 where: bonds (distance) C4'-P energy: -143.768 bonds (distance) P-C4' energy: -142.430 flat angles C4'-P-C4' energy: -153.107 flat angles P-C4'-P energy: -95.702 tors. eta vs tors. theta energy: -160.223 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2117.117739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.117739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.173899 (E_RNA) where: Base-Base interactions energy: -1443.408 where: short stacking energy: -580.455 Base-Backbone interact. energy: 2.866 local terms energy: -681.632496 where: bonds (distance) C4'-P energy: -123.444 bonds (distance) P-C4' energy: -153.653 flat angles C4'-P-C4' energy: -151.788 flat angles P-C4'-P energy: -84.156 tors. eta vs tors. theta energy: -168.591 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1942.628735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.628735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.516326 (E_RNA) where: Base-Base interactions energy: -1333.606 where: short stacking energy: -521.750 Base-Backbone interact. energy: 7.370 local terms energy: -631.280029 where: bonds (distance) C4'-P energy: -107.706 bonds (distance) P-C4' energy: -144.222 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -95.574 tors. eta vs tors. theta energy: -125.527 Dist. restrs. and SS energy: 14.888 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2978.600231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.600231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.683862 (E_RNA) where: Base-Base interactions energy: -2031.179 where: short stacking energy: -910.856 Base-Backbone interact. energy: -3.376 local terms energy: -946.128672 where: bonds (distance) C4'-P energy: -158.368 bonds (distance) P-C4' energy: -177.313 flat angles C4'-P-C4' energy: -198.768 flat angles P-C4'-P energy: -139.056 tors. eta vs tors. theta energy: -272.625 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2907.094437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.369776 (E_RNA) where: Base-Base interactions energy: -1985.474 where: short stacking energy: -867.199 Base-Backbone interact. energy: 1.832 local terms energy: -930.728026 where: bonds (distance) C4'-P energy: -161.700 bonds (distance) P-C4' energy: -170.247 flat angles C4'-P-C4' energy: -203.568 flat angles P-C4'-P energy: -119.666 tors. eta vs tors. theta energy: -275.546 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2770.010697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.010697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.536986 (E_RNA) where: Base-Base interactions energy: -1871.456 where: short stacking energy: -814.777 Base-Backbone interact. energy: -1.557 local terms energy: -900.524371 where: bonds (distance) C4'-P energy: -167.615 bonds (distance) P-C4' energy: -159.559 flat angles C4'-P-C4' energy: -207.198 flat angles P-C4'-P energy: -126.599 tors. eta vs tors. theta energy: -239.553 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2688.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.549387 (E_RNA) where: Base-Base interactions energy: -1843.447 where: short stacking energy: -779.773 Base-Backbone interact. energy: -2.449 local terms energy: -845.653374 where: bonds (distance) C4'-P energy: -154.299 bonds (distance) P-C4' energy: -157.899 flat angles C4'-P-C4' energy: -185.512 flat angles P-C4'-P energy: -120.373 tors. eta vs tors. theta energy: -227.570 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2502.167542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.167542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.694163 (E_RNA) where: Base-Base interactions energy: -1756.706 where: short stacking energy: -702.008 Base-Backbone interact. energy: -2.398 local terms energy: -751.590242 where: bonds (distance) C4'-P energy: -133.370 bonds (distance) P-C4' energy: -153.057 flat angles C4'-P-C4' energy: -173.922 flat angles P-C4'-P energy: -108.670 tors. eta vs tors. theta energy: -182.571 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2430.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.056694 (E_RNA) where: Base-Base interactions energy: -1641.316 where: short stacking energy: -673.091 Base-Backbone interact. energy: -1.958 local terms energy: -792.783032 where: bonds (distance) C4'-P energy: -156.676 bonds (distance) P-C4' energy: -138.626 flat angles C4'-P-C4' energy: -170.691 flat angles P-C4'-P energy: -117.296 tors. eta vs tors. theta energy: -209.493 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2273.026063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.026063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.651618 (E_RNA) where: Base-Base interactions energy: -1535.862 where: short stacking energy: -653.856 Base-Backbone interact. energy: -2.957 local terms energy: -742.833055 where: bonds (distance) C4'-P energy: -149.079 bonds (distance) P-C4' energy: -146.767 flat angles C4'-P-C4' energy: -166.720 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -186.523 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2154.798840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.798840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.452070 (E_RNA) where: Base-Base interactions energy: -1493.237 where: short stacking energy: -612.298 Base-Backbone interact. energy: -0.402 local terms energy: -669.812740 where: bonds (distance) C4'-P energy: -127.634 bonds (distance) P-C4' energy: -146.894 flat angles C4'-P-C4' energy: -124.198 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -172.446 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2122.445952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.445952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.353184 (E_RNA) where: Base-Base interactions energy: -1516.179 where: short stacking energy: -571.250 Base-Backbone interact. energy: 3.954 local terms energy: -616.128200 where: bonds (distance) C4'-P energy: -126.097 bonds (distance) P-C4' energy: -126.150 flat angles C4'-P-C4' energy: -139.002 flat angles P-C4'-P energy: -84.448 tors. eta vs tors. theta energy: -140.431 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1940.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.631785 (E_RNA) where: Base-Base interactions energy: -1328.048 where: short stacking energy: -529.461 Base-Backbone interact. energy: 1.957 local terms energy: -633.541323 where: bonds (distance) C4'-P energy: -136.603 bonds (distance) P-C4' energy: -121.289 flat angles C4'-P-C4' energy: -146.692 flat angles P-C4'-P energy: -97.779 tors. eta vs tors. theta energy: -131.178 Dist. restrs. and SS energy: 18.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2973.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.186311 (E_RNA) where: Base-Base interactions energy: -2021.377 where: short stacking energy: -884.719 Base-Backbone interact. energy: -1.288 local terms energy: -952.521515 where: bonds (distance) C4'-P energy: -160.430 bonds (distance) P-C4' energy: -170.380 flat angles C4'-P-C4' energy: -198.740 flat angles P-C4'-P energy: -137.911 tors. eta vs tors. theta energy: -285.061 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2928.559485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.559485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.518554 (E_RNA) where: Base-Base interactions energy: -2031.632 where: short stacking energy: -865.008 Base-Backbone interact. energy: -2.794 local terms energy: -899.093012 where: bonds (distance) C4'-P energy: -149.958 bonds (distance) P-C4' energy: -168.588 flat angles C4'-P-C4' energy: -184.422 flat angles P-C4'-P energy: -127.546 tors. eta vs tors. theta energy: -268.579 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2788.766144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.766144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.485612 (E_RNA) where: Base-Base interactions energy: -1913.855 where: short stacking energy: -834.567 Base-Backbone interact. energy: -1.389 local terms energy: -876.241684 where: bonds (distance) C4'-P energy: -157.956 bonds (distance) P-C4' energy: -146.246 flat angles C4'-P-C4' energy: -197.737 flat angles P-C4'-P energy: -125.573 tors. eta vs tors. theta energy: -248.729 Dist. restrs. and SS energy: 2.719 (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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2654.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.717259 (E_RNA) where: Base-Base interactions energy: -1844.366 where: short stacking energy: -799.540 Base-Backbone interact. energy: -0.992 local terms energy: -811.359051 where: bonds (distance) C4'-P energy: -141.131 bonds (distance) P-C4' energy: -156.773 flat angles C4'-P-C4' energy: -177.814 flat angles P-C4'-P energy: -113.794 tors. eta vs tors. theta energy: -221.847 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2539.468326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.468326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.412169 (E_RNA) where: Base-Base interactions energy: -1755.484 where: short stacking energy: -699.679 Base-Backbone interact. energy: -4.127 local terms energy: -787.800810 where: bonds (distance) C4'-P energy: -142.094 bonds (distance) P-C4' energy: -144.907 flat angles C4'-P-C4' energy: -174.430 flat angles P-C4'-P energy: -119.336 tors. eta vs tors. theta energy: -207.033 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2401.392978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.392978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.341857 (E_RNA) where: Base-Base interactions energy: -1614.124 where: short stacking energy: -687.421 Base-Backbone interact. energy: -2.352 local terms energy: -790.866234 where: bonds (distance) C4'-P energy: -133.613 bonds (distance) P-C4' energy: -155.472 flat angles C4'-P-C4' energy: -185.381 flat angles P-C4'-P energy: -117.706 tors. eta vs tors. theta energy: -198.696 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2305.962428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.962428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.797363 (E_RNA) where: Base-Base interactions energy: -1593.371 where: short stacking energy: -653.629 Base-Backbone interact. energy: 0.832 local terms energy: -721.258945 where: bonds (distance) C4'-P energy: -144.711 bonds (distance) P-C4' energy: -163.204 flat angles C4'-P-C4' energy: -156.270 flat angles P-C4'-P energy: -90.229 tors. eta vs tors. theta energy: -166.845 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2184.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.270107 (E_RNA) where: Base-Base interactions energy: -1501.399 where: short stacking energy: -638.743 Base-Backbone interact. energy: -0.610 local terms energy: -688.260718 where: bonds (distance) C4'-P energy: -139.802 bonds (distance) P-C4' energy: -137.695 flat angles C4'-P-C4' energy: -146.106 flat angles P-C4'-P energy: -78.568 tors. eta vs tors. theta energy: -186.090 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2142.940744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.940744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.005485 (E_RNA) where: Base-Base interactions energy: -1467.484 where: short stacking energy: -614.619 Base-Backbone interact. energy: 6.115 local terms energy: -686.636829 where: bonds (distance) C4'-P energy: -143.918 bonds (distance) P-C4' energy: -121.375 flat angles C4'-P-C4' energy: -160.939 flat angles P-C4'-P energy: -93.964 tors. eta vs tors. theta energy: -166.441 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1969.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.613962 (E_RNA) where: Base-Base interactions energy: -1379.330 where: short stacking energy: -578.089 Base-Backbone interact. energy: -3.074 local terms energy: -596.210307 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -146.020 flat angles C4'-P-C4' energy: -140.215 flat angles P-C4'-P energy: -85.523 tors. eta vs tors. theta energy: -137.706 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2972.585164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.585164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.673222 (E_RNA) where: Base-Base interactions energy: -2014.406 where: short stacking energy: -882.364 Base-Backbone interact. energy: -0.017 local terms energy: -961.250981 where: bonds (distance) C4'-P energy: -164.187 bonds (distance) P-C4' energy: -185.927 flat angles C4'-P-C4' energy: -192.925 flat angles P-C4'-P energy: -139.107 tors. eta vs tors. theta energy: -279.105 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2946.538654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.538654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.765325 (E_RNA) where: Base-Base interactions energy: -2031.143 where: short stacking energy: -868.683 Base-Backbone interact. energy: -0.394 local terms energy: -920.228565 where: bonds (distance) C4'-P energy: -163.654 bonds (distance) P-C4' energy: -163.096 flat angles C4'-P-C4' energy: -187.466 flat angles P-C4'-P energy: -129.958 tors. eta vs tors. theta energy: -276.055 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2803.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.323183 (E_RNA) where: Base-Base interactions energy: -1905.457 where: short stacking energy: -826.399 Base-Backbone interact. energy: 2.794 local terms energy: -904.660622 where: bonds (distance) C4'-P energy: -161.696 bonds (distance) P-C4' energy: -175.427 flat angles C4'-P-C4' energy: -187.192 flat angles P-C4'-P energy: -135.056 tors. eta vs tors. theta energy: -245.290 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2655.587898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.587898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.321589 (E_RNA) where: Base-Base interactions energy: -1798.878 where: short stacking energy: -778.023 Base-Backbone interact. energy: 3.398 local terms energy: -863.841330 where: bonds (distance) C4'-P energy: -161.865 bonds (distance) P-C4' energy: -156.378 flat angles C4'-P-C4' energy: -185.977 flat angles P-C4'-P energy: -117.397 tors. eta vs tors. theta energy: -242.224 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2487.943267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.943267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.934431 (E_RNA) where: Base-Base interactions energy: -1690.795 where: short stacking energy: -707.808 Base-Backbone interact. energy: -3.392 local terms energy: -806.747242 where: bonds (distance) C4'-P energy: -160.673 bonds (distance) P-C4' energy: -150.013 flat angles C4'-P-C4' energy: -189.349 flat angles P-C4'-P energy: -108.323 tors. eta vs tors. theta energy: -198.389 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2428.556136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.556136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.488570 (E_RNA) where: Base-Base interactions energy: -1658.808 where: short stacking energy: -708.789 Base-Backbone interact. energy: -1.047 local terms energy: -772.633160 where: bonds (distance) C4'-P energy: -138.366 bonds (distance) P-C4' energy: -148.348 flat angles C4'-P-C4' energy: -182.234 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -207.748 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2317.803387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.803387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.322491 (E_RNA) where: Base-Base interactions energy: -1596.824 where: short stacking energy: -671.427 Base-Backbone interact. energy: -2.098 local terms energy: -723.400557 where: bonds (distance) C4'-P energy: -136.821 bonds (distance) P-C4' energy: -139.562 flat angles C4'-P-C4' energy: -164.528 flat angles P-C4'-P energy: -92.363 tors. eta vs tors. theta energy: -190.127 Dist. restrs. and SS energy: 4.519 (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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2173.529491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.529491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.905497 (E_RNA) where: Base-Base interactions energy: -1478.157 where: short stacking energy: -603.379 Base-Backbone interact. energy: 0.119 local terms energy: -699.867468 where: bonds (distance) C4'-P energy: -126.943 bonds (distance) P-C4' energy: -144.256 flat angles C4'-P-C4' energy: -164.218 flat angles P-C4'-P energy: -100.741 tors. eta vs tors. theta energy: -163.709 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2067.766723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.766723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.791494 (E_RNA) where: Base-Base interactions energy: -1458.899 where: short stacking energy: -593.096 Base-Backbone interact. energy: 3.470 local terms energy: -626.362814 where: bonds (distance) C4'-P energy: -131.174 bonds (distance) P-C4' energy: -136.100 flat angles C4'-P-C4' energy: -139.652 flat angles P-C4'-P energy: -91.726 tors. eta vs tors. theta energy: -127.712 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1962.353561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.353561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.444833 (E_RNA) where: Base-Base interactions energy: -1367.026 where: short stacking energy: -564.107 Base-Backbone interact. energy: 6.438 local terms energy: -606.857274 where: bonds (distance) C4'-P energy: -109.969 bonds (distance) P-C4' energy: -133.366 flat angles C4'-P-C4' energy: -139.264 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -152.457 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2998.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.652442 (E_RNA) where: Base-Base interactions energy: -2033.301 where: short stacking energy: -883.935 Base-Backbone interact. energy: -1.544 local terms energy: -967.807478 where: bonds (distance) C4'-P energy: -186.468 bonds (distance) P-C4' energy: -165.517 flat angles C4'-P-C4' energy: -195.177 flat angles P-C4'-P energy: -145.735 tors. eta vs tors. theta energy: -274.911 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2911.324004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.324004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.871614 (E_RNA) where: Base-Base interactions energy: -1980.142 where: short stacking energy: -873.554 Base-Backbone interact. energy: 1.932 local terms energy: -934.662002 where: bonds (distance) C4'-P energy: -160.971 bonds (distance) P-C4' energy: -170.541 flat angles C4'-P-C4' energy: -206.223 flat angles P-C4'-P energy: -123.983 tors. eta vs tors. theta energy: -272.943 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2775.855271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.855271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.274132 (E_RNA) where: Base-Base interactions energy: -1931.555 where: short stacking energy: -825.546 Base-Backbone interact. energy: -1.753 local terms energy: -846.965581 where: bonds (distance) C4'-P energy: -165.912 bonds (distance) P-C4' energy: -147.733 flat angles C4'-P-C4' energy: -168.136 flat angles P-C4'-P energy: -124.558 tors. eta vs tors. theta energy: -240.626 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2619.515129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.515129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.269040 (E_RNA) where: Base-Base interactions energy: -1768.345 where: short stacking energy: -766.118 Base-Backbone interact. energy: -2.406 local terms energy: -852.518179 where: bonds (distance) C4'-P energy: -165.007 bonds (distance) P-C4' energy: -159.684 flat angles C4'-P-C4' energy: -181.788 flat angles P-C4'-P energy: -121.131 tors. eta vs tors. theta energy: -224.907 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2518.189376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.189376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.585066 (E_RNA) where: Base-Base interactions energy: -1704.680 where: short stacking energy: -775.158 Base-Backbone interact. energy: -0.691 local terms energy: -816.213406 where: bonds (distance) C4'-P energy: -151.984 bonds (distance) P-C4' energy: -141.931 flat angles C4'-P-C4' energy: -177.753 flat angles P-C4'-P energy: -119.645 tors. eta vs tors. theta energy: -224.900 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2421.927046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.927046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.929245 (E_RNA) where: Base-Base interactions energy: -1688.123 where: short stacking energy: -707.888 Base-Backbone interact. energy: 1.334 local terms energy: -745.140398 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -157.152 flat angles C4'-P-C4' energy: -153.795 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -198.590 Dist. restrs. and SS energy: 10.002 (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: 250 Temperature: 1.200000 Total energy: -2279.793732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.793732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.557438 (E_RNA) where: Base-Base interactions energy: -1529.435 where: short stacking energy: -645.326 Base-Backbone interact. energy: -1.589 local terms energy: -752.534123 where: bonds (distance) C4'-P energy: -134.299 bonds (distance) P-C4' energy: -146.916 flat angles C4'-P-C4' energy: -177.804 flat angles P-C4'-P energy: -106.587 tors. eta vs tors. theta energy: -186.929 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2184.880959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.880959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.413998 (E_RNA) where: Base-Base interactions energy: -1507.959 where: short stacking energy: -596.237 Base-Backbone interact. energy: -0.772 local terms energy: -683.682339 where: bonds (distance) C4'-P energy: -113.398 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -178.375 flat angles P-C4'-P energy: -102.352 tors. eta vs tors. theta energy: -160.488 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2100.143707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.143707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.431636 (E_RNA) where: Base-Base interactions energy: -1419.844 where: short stacking energy: -597.816 Base-Backbone interact. energy: -0.512 local terms energy: -688.075381 where: bonds (distance) C4'-P energy: -136.130 bonds (distance) P-C4' energy: -139.146 flat angles C4'-P-C4' energy: -168.334 flat angles P-C4'-P energy: -90.579 tors. eta vs tors. theta energy: -153.886 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1982.664719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.664719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.743024 (E_RNA) where: Base-Base interactions energy: -1345.776 where: short stacking energy: -513.145 Base-Backbone interact. energy: 0.691 local terms energy: -643.657900 where: bonds (distance) C4'-P energy: -141.292 bonds (distance) P-C4' energy: -153.765 flat angles C4'-P-C4' energy: -142.139 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -3011.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.012267 (E_RNA) where: Base-Base interactions energy: -2061.440 where: short stacking energy: -886.475 Base-Backbone interact. energy: -0.239 local terms energy: -954.332839 where: bonds (distance) C4'-P energy: -177.280 bonds (distance) P-C4' energy: -174.399 flat angles C4'-P-C4' energy: -195.512 flat angles P-C4'-P energy: -134.052 tors. eta vs tors. theta energy: -273.090 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2921.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.852452 (E_RNA) where: Base-Base interactions energy: -1999.735 where: short stacking energy: -891.664 Base-Backbone interact. energy: 4.991 local terms energy: -930.108425 where: bonds (distance) C4'-P energy: -170.110 bonds (distance) P-C4' energy: -169.978 flat angles C4'-P-C4' energy: -191.003 flat angles P-C4'-P energy: -125.184 tors. eta vs tors. theta energy: -273.833 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2780.044919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.044919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.827053 (E_RNA) where: Base-Base interactions energy: -1897.775 where: short stacking energy: -789.266 Base-Backbone interact. energy: 0.843 local terms energy: -886.895128 where: bonds (distance) C4'-P energy: -162.658 bonds (distance) P-C4' energy: -181.343 flat angles C4'-P-C4' energy: -185.672 flat angles P-C4'-P energy: -121.855 tors. eta vs tors. theta energy: -235.368 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2743.133872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.133872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.005947 (E_RNA) where: Base-Base interactions energy: -1908.263 where: short stacking energy: -812.423 Base-Backbone interact. energy: -0.883 local terms energy: -836.860068 where: bonds (distance) C4'-P energy: -142.164 bonds (distance) P-C4' energy: -159.924 flat angles C4'-P-C4' energy: -188.465 flat angles P-C4'-P energy: -103.169 tors. eta vs tors. theta energy: -243.138 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2549.167483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.167483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.297264 (E_RNA) where: Base-Base interactions energy: -1718.774 where: short stacking energy: -767.371 Base-Backbone interact. energy: -1.541 local terms energy: -831.982236 where: bonds (distance) C4'-P energy: -149.921 bonds (distance) P-C4' energy: -151.066 flat angles C4'-P-C4' energy: -174.351 flat angles P-C4'-P energy: -123.743 tors. eta vs tors. theta energy: -232.901 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2471.722180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.722180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.783827 (E_RNA) where: Base-Base interactions energy: -1719.219 where: short stacking energy: -728.036 Base-Backbone interact. energy: -3.359 local terms energy: -756.205061 where: bonds (distance) C4'-P energy: -153.064 bonds (distance) P-C4' energy: -118.788 flat angles C4'-P-C4' energy: -168.084 flat angles P-C4'-P energy: -118.635 tors. eta vs tors. theta energy: -197.635 Dist. restrs. and SS energy: 7.062 (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: 251 Temperature: 1.200000 Total energy: -2256.868193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.799495 (E_RNA) where: Base-Base interactions energy: -1582.271 where: short stacking energy: -659.469 Base-Backbone interact. energy: 1.301 local terms energy: -679.829998 where: bonds (distance) C4'-P energy: -108.407 bonds (distance) P-C4' energy: -127.265 flat angles C4'-P-C4' energy: -161.212 flat angles P-C4'-P energy: -106.021 tors. eta vs tors. theta energy: -176.924 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2182.495434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.495434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.988214 (E_RNA) where: Base-Base interactions energy: -1526.330 where: short stacking energy: -621.968 Base-Backbone interact. energy: 3.363 local terms energy: -671.020858 where: bonds (distance) C4'-P energy: -135.918 bonds (distance) P-C4' energy: -116.299 flat angles C4'-P-C4' energy: -144.612 flat angles P-C4'-P energy: -110.511 tors. eta vs tors. theta energy: -163.680 Dist. restrs. and SS energy: 11.493 (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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2057.951037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.951037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.051622 (E_RNA) where: Base-Base interactions energy: -1402.489 where: short stacking energy: -558.524 Base-Backbone interact. energy: -2.056 local terms energy: -661.506536 where: bonds (distance) C4'-P energy: -149.851 bonds (distance) P-C4' energy: -128.883 flat angles C4'-P-C4' energy: -135.137 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -144.292 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -2025.850471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.850471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.938283 (E_RNA) where: Base-Base interactions energy: -1392.756 where: short stacking energy: -570.277 Base-Backbone interact. energy: 3.411 local terms energy: -648.593719 where: bonds (distance) C4'-P energy: -131.802 bonds (distance) P-C4' energy: -130.791 flat angles C4'-P-C4' energy: -142.383 flat angles P-C4'-P energy: -94.221 tors. eta vs tors. theta energy: -149.396 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3021.748100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.748100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.443642 (E_RNA) where: Base-Base interactions energy: -2065.942 where: short stacking energy: -923.357 Base-Backbone interact. energy: -6.151 local terms energy: -954.350827 where: bonds (distance) C4'-P energy: -179.945 bonds (distance) P-C4' energy: -176.360 flat angles C4'-P-C4' energy: -200.679 flat angles P-C4'-P energy: -121.677 tors. eta vs tors. theta energy: -275.690 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2907.862641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.862641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.782548 (E_RNA) where: Base-Base interactions energy: -2010.567 where: short stacking energy: -887.346 Base-Backbone interact. energy: -3.979 local terms energy: -896.236791 where: bonds (distance) C4'-P energy: -151.551 bonds (distance) P-C4' energy: -157.650 flat angles C4'-P-C4' energy: -193.722 flat angles P-C4'-P energy: -121.587 tors. eta vs tors. theta energy: -271.727 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2803.385542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.385542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.938498 (E_RNA) where: Base-Base interactions energy: -1905.789 where: short stacking energy: -837.551 Base-Backbone interact. energy: -2.725 local terms energy: -896.424339 where: bonds (distance) C4'-P energy: -166.634 bonds (distance) P-C4' energy: -167.265 flat angles C4'-P-C4' energy: -186.716 flat angles P-C4'-P energy: -129.917 tors. eta vs tors. theta energy: -245.892 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2724.718416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.718416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.977740 (E_RNA) where: Base-Base interactions energy: -1888.230 where: short stacking energy: -805.078 Base-Backbone interact. energy: 2.822 local terms energy: -847.569833 where: bonds (distance) C4'-P energy: -145.440 bonds (distance) P-C4' energy: -162.912 flat angles C4'-P-C4' energy: -185.983 flat angles P-C4'-P energy: -108.983 tors. eta vs tors. theta energy: -244.251 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2556.466003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.466003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.613900 (E_RNA) where: Base-Base interactions energy: -1756.028 where: short stacking energy: -741.573 Base-Backbone interact. energy: -4.829 local terms energy: -798.756437 where: bonds (distance) C4'-P energy: -145.963 bonds (distance) P-C4' energy: -156.923 flat angles C4'-P-C4' energy: -175.000 flat angles P-C4'-P energy: -108.476 tors. eta vs tors. theta energy: -212.395 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2441.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.451279 (E_RNA) where: Base-Base interactions energy: -1680.537 where: short stacking energy: -682.945 Base-Backbone interact. energy: -2.153 local terms energy: -765.761536 where: bonds (distance) C4'-P energy: -151.280 bonds (distance) P-C4' energy: -167.232 flat angles C4'-P-C4' energy: -158.127 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -186.913 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2345.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.672101 (E_RNA) where: Base-Base interactions energy: -1637.327 where: short stacking energy: -686.475 Base-Backbone interact. energy: -1.318 local terms energy: -711.027588 where: bonds (distance) C4'-P energy: -124.910 bonds (distance) P-C4' energy: -140.378 flat angles C4'-P-C4' energy: -154.202 flat angles P-C4'-P energy: -106.000 tors. eta vs tors. theta energy: -185.537 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2168.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.150507 (E_RNA) where: Base-Base interactions energy: -1505.456 where: short stacking energy: -617.905 Base-Backbone interact. energy: -4.189 local terms energy: -671.505996 where: bonds (distance) C4'-P energy: -137.547 bonds (distance) P-C4' energy: -129.543 flat angles C4'-P-C4' energy: -146.556 flat angles P-C4'-P energy: -109.376 tors. eta vs tors. theta energy: -148.485 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2037.648885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.648885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.816312 (E_RNA) where: Base-Base interactions energy: -1404.611 where: short stacking energy: -599.822 Base-Backbone interact. energy: 2.276 local terms energy: -641.481336 where: bonds (distance) C4'-P energy: -110.912 bonds (distance) P-C4' energy: -146.674 flat angles C4'-P-C4' energy: -158.690 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -152.979 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -2062.245676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.245676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.504602 (E_RNA) where: Base-Base interactions energy: -1443.803 where: short stacking energy: -587.206 Base-Backbone interact. energy: 8.909 local terms energy: -634.610104 where: bonds (distance) C4'-P energy: -124.410 bonds (distance) P-C4' energy: -131.958 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -142.735 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3027.860141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.860141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.102665 (E_RNA) where: Base-Base interactions energy: -2065.491 where: short stacking energy: -910.353 Base-Backbone interact. energy: -4.756 local terms energy: -963.856129 where: bonds (distance) C4'-P energy: -164.280 bonds (distance) P-C4' energy: -181.050 flat angles C4'-P-C4' energy: -197.500 flat angles P-C4'-P energy: -145.322 tors. eta vs tors. theta energy: -275.704 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2863.169158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.169158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.789650 (E_RNA) where: Base-Base interactions energy: -1927.542 where: short stacking energy: -888.064 Base-Backbone interact. energy: 3.399 local terms energy: -940.646408 where: bonds (distance) C4'-P energy: -159.501 bonds (distance) P-C4' energy: -168.882 flat angles C4'-P-C4' energy: -201.691 flat angles P-C4'-P energy: -149.289 tors. eta vs tors. theta energy: -261.283 Dist. restrs. and SS energy: 1.620 (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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2844.331979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.331979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.231023 (E_RNA) where: Base-Base interactions energy: -1945.186 where: short stacking energy: -851.670 Base-Backbone interact. energy: -2.769 local terms energy: -901.275893 where: bonds (distance) C4'-P energy: -154.682 bonds (distance) P-C4' energy: -149.294 flat angles C4'-P-C4' energy: -192.479 flat angles P-C4'-P energy: -135.469 tors. eta vs tors. theta energy: -269.353 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2704.473024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.473024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.652271 (E_RNA) where: Base-Base interactions energy: -1886.333 where: short stacking energy: -812.172 Base-Backbone interact. energy: -0.986 local terms energy: -821.333206 where: bonds (distance) C4'-P energy: -159.068 bonds (distance) P-C4' energy: -157.171 flat angles C4'-P-C4' energy: -173.452 flat angles P-C4'-P energy: -103.565 tors. eta vs tors. theta energy: -228.077 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2591.607357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.607357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.245202 (E_RNA) where: Base-Base interactions energy: -1760.426 where: short stacking energy: -747.756 Base-Backbone interact. energy: -5.082 local terms energy: -827.736908 where: bonds (distance) C4'-P energy: -154.725 bonds (distance) P-C4' energy: -155.931 flat angles C4'-P-C4' energy: -172.310 flat angles P-C4'-P energy: -116.060 tors. eta vs tors. theta energy: -228.711 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2452.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.842547 (E_RNA) where: Base-Base interactions energy: -1682.379 where: short stacking energy: -707.126 Base-Backbone interact. energy: -3.802 local terms energy: -776.661688 where: bonds (distance) C4'-P energy: -144.382 bonds (distance) P-C4' energy: -145.208 flat angles C4'-P-C4' energy: -174.190 flat angles P-C4'-P energy: -123.547 tors. eta vs tors. theta energy: -189.335 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2383.740566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.740566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.576045 (E_RNA) where: Base-Base interactions energy: -1657.877 where: short stacking energy: -702.863 Base-Backbone interact. energy: -3.137 local terms energy: -727.562300 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -155.064 flat angles C4'-P-C4' energy: -157.414 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -188.417 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2185.007558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.007558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.940544 (E_RNA) where: Base-Base interactions energy: -1520.308 where: short stacking energy: -621.541 Base-Backbone interact. energy: 1.266 local terms energy: -673.897747 where: bonds (distance) C4'-P energy: -135.695 bonds (distance) P-C4' energy: -134.336 flat angles C4'-P-C4' energy: -156.107 flat angles P-C4'-P energy: -88.835 tors. eta vs tors. theta energy: -158.925 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2029.293054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.293054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.897070 (E_RNA) where: Base-Base interactions energy: -1384.483 where: short stacking energy: -558.637 Base-Backbone interact. energy: -3.990 local terms energy: -651.423522 where: bonds (distance) C4'-P energy: -141.751 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -155.808 flat angles P-C4'-P energy: -92.900 tors. eta vs tors. theta energy: -122.415 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -2036.741751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.741751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.859179 (E_RNA) where: Base-Base interactions energy: -1409.317 where: short stacking energy: -567.719 Base-Backbone interact. energy: -1.988 local terms energy: -632.554251 where: bonds (distance) C4'-P energy: -103.313 bonds (distance) P-C4' energy: -129.288 flat angles C4'-P-C4' energy: -131.023 flat angles P-C4'-P energy: -109.183 tors. eta vs tors. theta energy: -159.748 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2989.990748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.990748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.385394 (E_RNA) where: Base-Base interactions energy: -2045.190 where: short stacking energy: -876.127 Base-Backbone interact. energy: -4.343 local terms energy: -946.852322 where: bonds (distance) C4'-P energy: -171.142 bonds (distance) P-C4' energy: -175.696 flat angles C4'-P-C4' energy: -204.052 flat angles P-C4'-P energy: -138.527 tors. eta vs tors. theta energy: -257.435 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: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2900.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.715801 (E_RNA) where: Base-Base interactions energy: -1997.052 where: short stacking energy: -878.695 Base-Backbone interact. energy: -1.007 local terms energy: -903.656824 where: bonds (distance) C4'-P energy: -165.115 bonds (distance) P-C4' energy: -163.989 flat angles C4'-P-C4' energy: -195.716 flat angles P-C4'-P energy: -121.470 tors. eta vs tors. theta energy: -257.367 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2830.547392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.291502 (E_RNA) where: Base-Base interactions energy: -1945.719 where: short stacking energy: -828.940 Base-Backbone interact. energy: -1.045 local terms energy: -886.527284 where: bonds (distance) C4'-P energy: -152.274 bonds (distance) P-C4' energy: -162.839 flat angles C4'-P-C4' energy: -195.034 flat angles P-C4'-P energy: -117.198 tors. eta vs tors. theta energy: -259.183 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2728.097524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.097524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.369793 (E_RNA) where: Base-Base interactions energy: -1877.863 where: short stacking energy: -824.116 Base-Backbone interact. energy: 0.727 local terms energy: -853.233974 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -146.723 flat angles C4'-P-C4' energy: -195.966 flat angles P-C4'-P energy: -113.138 tors. eta vs tors. theta energy: -249.955 Dist. restrs. and SS energy: 2.272 (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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2519.509204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.509204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.478082 (E_RNA) where: Base-Base interactions energy: -1724.543 where: short stacking energy: -717.792 Base-Backbone interact. energy: -1.708 local terms energy: -795.227400 where: bonds (distance) C4'-P energy: -147.321 bonds (distance) P-C4' energy: -147.034 flat angles C4'-P-C4' energy: -177.616 flat angles P-C4'-P energy: -117.993 tors. eta vs tors. theta energy: -205.263 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2402.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.315230 (E_RNA) where: Base-Base interactions energy: -1607.977 where: short stacking energy: -652.099 Base-Backbone interact. energy: -0.814 local terms energy: -802.524104 where: bonds (distance) C4'-P energy: -161.183 bonds (distance) P-C4' energy: -148.620 flat angles C4'-P-C4' energy: -185.251 flat angles P-C4'-P energy: -117.723 tors. eta vs tors. theta energy: -189.746 Dist. restrs. and SS energy: 8.511 (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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2345.550466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.550466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.215041 (E_RNA) where: Base-Base interactions energy: -1630.015 where: short stacking energy: -699.595 Base-Backbone interact. energy: -4.223 local terms energy: -716.976820 where: bonds (distance) C4'-P energy: -133.127 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -168.993 flat angles P-C4'-P energy: -97.544 tors. eta vs tors. theta energy: -203.767 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2171.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.066948 (E_RNA) where: Base-Base interactions energy: -1492.714 where: short stacking energy: -594.128 Base-Backbone interact. energy: 0.605 local terms energy: -690.958073 where: bonds (distance) C4'-P energy: -142.517 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -156.477 flat angles P-C4'-P energy: -93.822 tors. eta vs tors. theta energy: -165.785 Dist. restrs. and SS energy: 11.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2107.434412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.662756 (E_RNA) where: Base-Base interactions energy: -1455.459 where: short stacking energy: -589.657 Base-Backbone interact. energy: 4.358 local terms energy: -660.561488 where: bonds (distance) C4'-P energy: -131.103 bonds (distance) P-C4' energy: -132.611 flat angles C4'-P-C4' energy: -147.440 flat angles P-C4'-P energy: -98.808 tors. eta vs tors. theta energy: -150.599 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1962.556137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.556137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.348178 (E_RNA) where: Base-Base interactions energy: -1338.163 where: short stacking energy: -540.856 Base-Backbone interact. energy: 2.077 local terms energy: -638.261656 where: bonds (distance) C4'-P energy: -139.049 bonds (distance) P-C4' energy: -151.985 flat angles C4'-P-C4' energy: -151.588 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -129.466 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2999.559270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.559270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.178843 (E_RNA) where: Base-Base interactions energy: -2069.042 where: short stacking energy: -903.434 Base-Backbone interact. energy: -2.367 local terms energy: -935.769891 where: bonds (distance) C4'-P energy: -173.968 bonds (distance) P-C4' energy: -175.466 flat angles C4'-P-C4' energy: -181.278 flat angles P-C4'-P energy: -129.335 tors. eta vs tors. theta energy: -275.723 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: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2904.403461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.403461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.508206 (E_RNA) where: Base-Base interactions energy: -1991.927 where: short stacking energy: -874.877 Base-Backbone interact. energy: -1.802 local terms energy: -912.779507 where: bonds (distance) C4'-P energy: -164.311 bonds (distance) P-C4' energy: -161.562 flat angles C4'-P-C4' energy: -194.544 flat angles P-C4'-P energy: -130.298 tors. eta vs tors. theta energy: -262.065 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2789.927447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.927447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.885382 (E_RNA) where: Base-Base interactions energy: -1902.850 where: short stacking energy: -862.458 Base-Backbone interact. energy: -2.483 local terms energy: -888.552192 where: bonds (distance) C4'-P energy: -160.413 bonds (distance) P-C4' energy: -154.314 flat angles C4'-P-C4' energy: -189.988 flat angles P-C4'-P energy: -123.136 tors. eta vs tors. theta energy: -260.702 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2748.203411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.203411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.541451 (E_RNA) where: Base-Base interactions energy: -1886.876 where: short stacking energy: -797.308 Base-Backbone interact. energy: -2.007 local terms energy: -861.657819 where: bonds (distance) C4'-P energy: -163.544 bonds (distance) P-C4' energy: -161.475 flat angles C4'-P-C4' energy: -184.657 flat angles P-C4'-P energy: -114.406 tors. eta vs tors. theta energy: -237.576 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2526.753807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.753807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.223786 (E_RNA) where: Base-Base interactions energy: -1698.445 where: short stacking energy: -744.735 Base-Backbone interact. energy: 3.030 local terms energy: -835.808484 where: bonds (distance) C4'-P energy: -161.471 bonds (distance) P-C4' energy: -154.871 flat angles C4'-P-C4' energy: -178.442 flat angles P-C4'-P energy: -120.017 tors. eta vs tors. theta energy: -221.007 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2386.057510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.057510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.828114 (E_RNA) where: Base-Base interactions energy: -1653.807 where: short stacking energy: -666.848 Base-Backbone interact. energy: -1.279 local terms energy: -742.742071 where: bonds (distance) C4'-P energy: -143.047 bonds (distance) P-C4' energy: -152.342 flat angles C4'-P-C4' energy: -158.368 flat angles P-C4'-P energy: -113.629 tors. eta vs tors. theta energy: -175.356 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2299.175790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.175790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.455535 (E_RNA) where: Base-Base interactions energy: -1530.080 where: short stacking energy: -622.678 Base-Backbone interact. energy: -2.335 local terms energy: -773.040154 where: bonds (distance) C4'-P energy: -166.059 bonds (distance) P-C4' energy: -152.377 flat angles C4'-P-C4' energy: -164.949 flat angles P-C4'-P energy: -109.152 tors. eta vs tors. theta energy: -180.504 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2181.913884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.913884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.612511 (E_RNA) where: Base-Base interactions energy: -1488.849 where: short stacking energy: -604.249 Base-Backbone interact. energy: -2.073 local terms energy: -696.690979 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -155.712 flat angles C4'-P-C4' energy: -156.771 flat angles P-C4'-P energy: -99.948 tors. eta vs tors. theta energy: -171.356 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2074.938303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.938303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.250410 (E_RNA) where: Base-Base interactions energy: -1447.180 where: short stacking energy: -613.053 Base-Backbone interact. energy: 0.400 local terms energy: -634.470600 where: bonds (distance) C4'-P energy: -122.922 bonds (distance) P-C4' energy: -132.109 flat angles C4'-P-C4' energy: -146.809 flat angles P-C4'-P energy: -78.067 tors. eta vs tors. theta energy: -154.563 Dist. restrs. and SS energy: 6.312 (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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1939.444371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.444371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.294232 (E_RNA) where: Base-Base interactions energy: -1312.044 where: short stacking energy: -507.809 Base-Backbone interact. energy: -0.592 local terms energy: -636.658460 where: bonds (distance) C4'-P energy: -127.067 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -145.903 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -128.801 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -3012.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.699450 (E_RNA) where: Base-Base interactions energy: -2096.096 where: short stacking energy: -891.253 Base-Backbone interact. energy: -0.651 local terms energy: -923.952501 where: bonds (distance) C4'-P energy: -156.878 bonds (distance) P-C4' energy: -159.678 flat angles C4'-P-C4' energy: -201.635 flat angles P-C4'-P energy: -140.892 tors. eta vs tors. theta energy: -264.870 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: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2884.741290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.021308 (E_RNA) where: Base-Base interactions energy: -1975.749 where: short stacking energy: -875.444 Base-Backbone interact. energy: 6.194 local terms energy: -918.466348 where: bonds (distance) C4'-P energy: -169.473 bonds (distance) P-C4' energy: -158.161 flat angles C4'-P-C4' energy: -197.677 flat angles P-C4'-P energy: -130.908 tors. eta vs tors. theta energy: -262.247 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2758.415987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.415987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.876560 (E_RNA) where: Base-Base interactions energy: -1882.224 where: short stacking energy: -822.716 Base-Backbone interact. energy: 0.068 local terms energy: -878.720587 where: bonds (distance) C4'-P energy: -162.377 bonds (distance) P-C4' energy: -157.145 flat angles C4'-P-C4' energy: -187.019 flat angles P-C4'-P energy: -123.002 tors. eta vs tors. theta energy: -249.178 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2722.095275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.095275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.024631 (E_RNA) where: Base-Base interactions energy: -1875.158 where: short stacking energy: -779.521 Base-Backbone interact. energy: -0.555 local terms energy: -850.311690 where: bonds (distance) C4'-P energy: -165.109 bonds (distance) P-C4' energy: -147.640 flat angles C4'-P-C4' energy: -174.858 flat angles P-C4'-P energy: -125.328 tors. eta vs tors. theta energy: -237.376 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2514.061538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.061538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.566696 (E_RNA) where: Base-Base interactions energy: -1704.832 where: short stacking energy: -743.248 Base-Backbone interact. energy: -0.639 local terms energy: -812.095614 where: bonds (distance) C4'-P energy: -126.747 bonds (distance) P-C4' energy: -163.002 flat angles C4'-P-C4' energy: -189.968 flat angles P-C4'-P energy: -114.188 tors. eta vs tors. theta energy: -218.190 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2460.236578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.236578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.026081 (E_RNA) where: Base-Base interactions energy: -1691.172 where: short stacking energy: -724.186 Base-Backbone interact. energy: -1.973 local terms energy: -776.880388 where: bonds (distance) C4'-P energy: -144.057 bonds (distance) P-C4' energy: -164.120 flat angles C4'-P-C4' energy: -173.107 flat angles P-C4'-P energy: -88.369 tors. eta vs tors. theta energy: -207.228 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2273.927887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.927887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.834098 (E_RNA) where: Base-Base interactions energy: -1580.451 where: short stacking energy: -658.289 Base-Backbone interact. energy: -1.361 local terms energy: -699.022063 where: bonds (distance) C4'-P energy: -124.784 bonds (distance) P-C4' energy: -136.323 flat angles C4'-P-C4' energy: -163.095 flat angles P-C4'-P energy: -99.363 tors. eta vs tors. theta energy: -175.457 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2213.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.589042 (E_RNA) where: Base-Base interactions energy: -1517.761 where: short stacking energy: -627.671 Base-Backbone interact. energy: -1.028 local terms energy: -698.800381 where: bonds (distance) C4'-P energy: -133.608 bonds (distance) P-C4' energy: -126.608 flat angles C4'-P-C4' energy: -163.158 flat angles P-C4'-P energy: -107.969 tors. eta vs tors. theta energy: -167.457 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2086.272569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.272569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.311219 (E_RNA) where: Base-Base interactions energy: -1439.918 where: short stacking energy: -600.618 Base-Backbone interact. energy: -2.451 local terms energy: -649.942172 where: bonds (distance) C4'-P energy: -130.134 bonds (distance) P-C4' energy: -122.394 flat angles C4'-P-C4' energy: -135.363 flat angles P-C4'-P energy: -101.468 tors. eta vs tors. theta energy: -160.584 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1942.443612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.443612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.722502 (E_RNA) where: Base-Base interactions energy: -1328.672 where: short stacking energy: -534.080 Base-Backbone interact. energy: -1.508 local terms energy: -625.542998 where: bonds (distance) C4'-P energy: -136.797 bonds (distance) P-C4' energy: -150.355 flat angles C4'-P-C4' energy: -135.461 flat angles P-C4'-P energy: -76.733 tors. eta vs tors. theta energy: -126.198 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -3007.202704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.202704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.098706 (E_RNA) where: Base-Base interactions energy: -2046.148 where: short stacking energy: -874.760 Base-Backbone interact. energy: -1.422 local terms energy: -967.529330 where: bonds (distance) C4'-P energy: -189.735 bonds (distance) P-C4' energy: -170.522 flat angles C4'-P-C4' energy: -193.569 flat angles P-C4'-P energy: -142.913 tors. eta vs tors. theta energy: -270.790 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2858.645774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.645774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.194978 (E_RNA) where: Base-Base interactions energy: -1954.654 where: short stacking energy: -863.851 Base-Backbone interact. energy: -1.574 local terms energy: -904.967126 where: bonds (distance) C4'-P energy: -155.970 bonds (distance) P-C4' energy: -164.385 flat angles C4'-P-C4' energy: -186.609 flat angles P-C4'-P energy: -136.453 tors. eta vs tors. theta energy: -261.550 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2768.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.462692 (E_RNA) where: Base-Base interactions energy: -1875.348 where: short stacking energy: -824.362 Base-Backbone interact. energy: -1.827 local terms energy: -893.288113 where: bonds (distance) C4'-P energy: -172.135 bonds (distance) P-C4' energy: -152.669 flat angles C4'-P-C4' energy: -179.093 flat angles P-C4'-P energy: -131.442 tors. eta vs tors. theta energy: -257.949 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2749.866521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.866521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.707608 (E_RNA) where: Base-Base interactions energy: -1871.024 where: short stacking energy: -785.747 Base-Backbone interact. energy: 0.313 local terms energy: -881.996632 where: bonds (distance) C4'-P energy: -148.222 bonds (distance) P-C4' energy: -154.289 flat angles C4'-P-C4' energy: -199.197 flat angles P-C4'-P energy: -138.144 tors. eta vs tors. theta energy: -242.145 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2582.507685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.507685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.858188 (E_RNA) where: Base-Base interactions energy: -1745.199 where: short stacking energy: -762.024 Base-Backbone interact. energy: -4.600 local terms energy: -838.059561 where: bonds (distance) C4'-P energy: -140.429 bonds (distance) P-C4' energy: -156.186 flat angles C4'-P-C4' energy: -176.286 flat angles P-C4'-P energy: -132.221 tors. eta vs tors. theta energy: -232.937 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2468.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.480664 (E_RNA) where: Base-Base interactions energy: -1687.334 where: short stacking energy: -693.512 Base-Backbone interact. energy: -1.819 local terms energy: -786.327409 where: bonds (distance) C4'-P energy: -150.048 bonds (distance) P-C4' energy: -148.116 flat angles C4'-P-C4' energy: -171.061 flat angles P-C4'-P energy: -113.672 tors. eta vs tors. theta energy: -203.430 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2265.987678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.987678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.088168 (E_RNA) where: Base-Base interactions energy: -1539.624 where: short stacking energy: -644.992 Base-Backbone interact. energy: -3.610 local terms energy: -726.853623 where: bonds (distance) C4'-P energy: -138.065 bonds (distance) P-C4' energy: -153.887 flat angles C4'-P-C4' energy: -174.765 flat angles P-C4'-P energy: -103.405 tors. eta vs tors. theta energy: -156.732 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2124.468841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.468841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.381488 (E_RNA) where: Base-Base interactions energy: -1456.132 where: short stacking energy: -608.651 Base-Backbone interact. energy: -1.576 local terms energy: -672.673724 where: bonds (distance) C4'-P energy: -122.472 bonds (distance) P-C4' energy: -129.379 flat angles C4'-P-C4' energy: -164.910 flat angles P-C4'-P energy: -108.659 tors. eta vs tors. theta energy: -147.255 Dist. restrs. and SS energy: 5.913 (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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2135.839826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.839826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.824909 (E_RNA) where: Base-Base interactions energy: -1450.284 where: short stacking energy: -593.405 Base-Backbone interact. energy: 1.510 local terms energy: -693.050989 where: bonds (distance) C4'-P energy: -153.028 bonds (distance) P-C4' energy: -147.065 flat angles C4'-P-C4' energy: -169.695 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -143.876 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1990.218797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.915172 (E_RNA) where: Base-Base interactions energy: -1362.009 where: short stacking energy: -555.418 Base-Backbone interact. energy: -1.918 local terms energy: -639.988111 where: bonds (distance) C4'-P energy: -127.632 bonds (distance) P-C4' energy: -127.893 flat angles C4'-P-C4' energy: -133.197 flat angles P-C4'-P energy: -105.636 tors. eta vs tors. theta energy: -145.630 Dist. restrs. and SS energy: 13.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -3014.131051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.131051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.567314 (E_RNA) where: Base-Base interactions energy: -2076.973 where: short stacking energy: -897.553 Base-Backbone interact. energy: -2.512 local terms energy: -940.082115 where: bonds (distance) C4'-P energy: -176.692 bonds (distance) P-C4' energy: -164.530 flat angles C4'-P-C4' energy: -196.875 flat angles P-C4'-P energy: -130.364 tors. eta vs tors. theta energy: -271.621 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2832.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.792265 (E_RNA) where: Base-Base interactions energy: -1933.109 where: short stacking energy: -837.876 Base-Backbone interact. energy: -2.064 local terms energy: -899.619720 where: bonds (distance) C4'-P energy: -163.839 bonds (distance) P-C4' energy: -164.781 flat angles C4'-P-C4' energy: -200.009 flat angles P-C4'-P energy: -120.657 tors. eta vs tors. theta energy: -250.333 Dist. restrs. and SS energy: 2.042 (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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2773.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.260336 (E_RNA) where: Base-Base interactions energy: -1886.103 where: short stacking energy: -835.321 Base-Backbone interact. energy: -1.215 local terms energy: -888.942378 where: bonds (distance) C4'-P energy: -155.035 bonds (distance) P-C4' energy: -167.561 flat angles C4'-P-C4' energy: -198.752 flat angles P-C4'-P energy: -105.075 tors. eta vs tors. theta energy: -262.519 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2698.537520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.537520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.883060 (E_RNA) where: Base-Base interactions energy: -1830.939 where: short stacking energy: -797.186 Base-Backbone interact. energy: -2.543 local terms energy: -867.400737 where: bonds (distance) C4'-P energy: -168.095 bonds (distance) P-C4' energy: -169.228 flat angles C4'-P-C4' energy: -177.544 flat angles P-C4'-P energy: -118.945 tors. eta vs tors. theta energy: -233.589 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2537.327937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.327937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.733578 (E_RNA) where: Base-Base interactions energy: -1711.195 where: short stacking energy: -732.712 Base-Backbone interact. energy: -2.428 local terms energy: -828.110770 where: bonds (distance) C4'-P energy: -151.838 bonds (distance) P-C4' energy: -164.245 flat angles C4'-P-C4' energy: -174.985 flat angles P-C4'-P energy: -114.798 tors. eta vs tors. theta energy: -222.244 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2428.394096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.394096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.367926 (E_RNA) where: Base-Base interactions energy: -1673.876 where: short stacking energy: -702.371 Base-Backbone interact. energy: 0.208 local terms energy: -763.699636 where: bonds (distance) C4'-P energy: -147.050 bonds (distance) P-C4' energy: -155.266 flat angles C4'-P-C4' energy: -162.019 flat angles P-C4'-P energy: -105.666 tors. eta vs tors. theta energy: -193.699 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2258.198754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.198754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.315938 (E_RNA) where: Base-Base interactions energy: -1561.615 where: short stacking energy: -641.186 Base-Backbone interact. energy: -3.585 local terms energy: -695.115215 where: bonds (distance) C4'-P energy: -140.792 bonds (distance) P-C4' energy: -124.911 flat angles C4'-P-C4' energy: -163.210 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -171.787 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2115.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.495163 (E_RNA) where: Base-Base interactions energy: -1456.807 where: short stacking energy: -604.171 Base-Backbone interact. energy: -1.605 local terms energy: -664.083292 where: bonds (distance) C4'-P energy: -130.484 bonds (distance) P-C4' energy: -130.555 flat angles C4'-P-C4' energy: -161.246 flat angles P-C4'-P energy: -85.602 tors. eta vs tors. theta energy: -156.197 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2094.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.751373 (E_RNA) where: Base-Base interactions energy: -1447.448 where: short stacking energy: -598.376 Base-Backbone interact. energy: 2.214 local terms energy: -655.517427 where: bonds (distance) C4'-P energy: -135.094 bonds (distance) P-C4' energy: -129.379 flat angles C4'-P-C4' energy: -142.146 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -155.018 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1958.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.557130 (E_RNA) where: Base-Base interactions energy: -1354.633 where: short stacking energy: -552.254 Base-Backbone interact. energy: 4.029 local terms energy: -611.953840 where: bonds (distance) C4'-P energy: -123.184 bonds (distance) P-C4' energy: -148.894 flat angles C4'-P-C4' energy: -143.632 flat angles P-C4'-P energy: -77.159 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3050.658120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.658120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.542983 (E_RNA) where: Base-Base interactions energy: -2090.188 where: short stacking energy: -895.225 Base-Backbone interact. energy: -2.826 local terms energy: -964.528743 where: bonds (distance) C4'-P energy: -176.271 bonds (distance) P-C4' energy: -180.217 flat angles C4'-P-C4' energy: -194.079 flat angles P-C4'-P energy: -136.708 tors. eta vs tors. theta energy: -277.254 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2812.854190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.854190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.637401 (E_RNA) where: Base-Base interactions energy: -1908.243 where: short stacking energy: -818.543 Base-Backbone interact. energy: -2.628 local terms energy: -905.766541 where: bonds (distance) C4'-P energy: -167.926 bonds (distance) P-C4' energy: -171.997 flat angles C4'-P-C4' energy: -202.990 flat angles P-C4'-P energy: -116.834 tors. eta vs tors. theta energy: -246.020 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2770.304405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.984814 (E_RNA) where: Base-Base interactions energy: -1878.348 where: short stacking energy: -827.443 Base-Backbone interact. energy: -2.845 local terms energy: -892.791940 where: bonds (distance) C4'-P energy: -162.480 bonds (distance) P-C4' energy: -159.062 flat angles C4'-P-C4' energy: -195.534 flat angles P-C4'-P energy: -130.286 tors. eta vs tors. theta energy: -245.430 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: 259 Temperature: 1.050000 Total energy: -2648.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.298850 (E_RNA) where: Base-Base interactions energy: -1831.686 where: short stacking energy: -774.062 Base-Backbone interact. energy: 3.701 local terms energy: -822.314507 where: bonds (distance) C4'-P energy: -149.785 bonds (distance) P-C4' energy: -154.454 flat angles C4'-P-C4' energy: -169.761 flat angles P-C4'-P energy: -118.517 tors. eta vs tors. theta energy: -229.798 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2543.611491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.611491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.863260 (E_RNA) where: Base-Base interactions energy: -1751.058 where: short stacking energy: -746.028 Base-Backbone interact. energy: 0.755 local terms energy: -797.559927 where: bonds (distance) C4'-P energy: -148.033 bonds (distance) P-C4' energy: -142.451 flat angles C4'-P-C4' energy: -173.829 flat angles P-C4'-P energy: -117.020 tors. eta vs tors. theta energy: -216.226 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2426.995636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.995636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.989688 (E_RNA) where: Base-Base interactions energy: -1674.327 where: short stacking energy: -705.466 Base-Backbone interact. energy: -1.052 local terms energy: -758.610223 where: bonds (distance) C4'-P energy: -132.185 bonds (distance) P-C4' energy: -142.572 flat angles C4'-P-C4' energy: -161.867 flat angles P-C4'-P energy: -116.232 tors. eta vs tors. theta energy: -205.754 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2282.605908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.605908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.681195 (E_RNA) where: Base-Base interactions energy: -1530.246 where: short stacking energy: -649.024 Base-Backbone interact. energy: -2.271 local terms energy: -753.164055 where: bonds (distance) C4'-P energy: -136.103 bonds (distance) P-C4' energy: -151.498 flat angles C4'-P-C4' energy: -161.172 flat angles P-C4'-P energy: -119.873 tors. eta vs tors. theta energy: -184.518 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2197.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.222136 (E_RNA) where: Base-Base interactions energy: -1483.587 where: short stacking energy: -618.344 Base-Backbone interact. energy: -3.880 local terms energy: -718.755031 where: bonds (distance) C4'-P energy: -152.414 bonds (distance) P-C4' energy: -145.659 flat angles C4'-P-C4' energy: -156.064 flat angles P-C4'-P energy: -95.833 tors. eta vs tors. theta energy: -168.785 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2106.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.020398 (E_RNA) where: Base-Base interactions energy: -1459.325 where: short stacking energy: -584.619 Base-Backbone interact. energy: 0.356 local terms energy: -655.051025 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -111.707 flat angles C4'-P-C4' energy: -154.322 flat angles P-C4'-P energy: -97.632 tors. eta vs tors. theta energy: -160.465 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -2003.099171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.099171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.424498 (E_RNA) where: Base-Base interactions energy: -1392.119 where: short stacking energy: -557.080 Base-Backbone interact. energy: 0.274 local terms energy: -614.580013 where: bonds (distance) C4'-P energy: -133.493 bonds (distance) P-C4' energy: -124.533 flat angles C4'-P-C4' energy: -142.087 flat angles P-C4'-P energy: -82.562 tors. eta vs tors. theta energy: -131.905 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2991.147921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.147921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.436784 (E_RNA) where: Base-Base interactions energy: -2029.264 where: short stacking energy: -882.725 Base-Backbone interact. energy: -2.397 local terms energy: -965.776477 where: bonds (distance) C4'-P energy: -171.253 bonds (distance) P-C4' energy: -169.592 flat angles C4'-P-C4' energy: -204.111 flat angles P-C4'-P energy: -147.396 tors. eta vs tors. theta energy: -273.424 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2828.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.497367 (E_RNA) where: Base-Base interactions energy: -1979.814 where: short stacking energy: -866.791 Base-Backbone interact. energy: -0.041 local terms energy: -852.641664 where: bonds (distance) C4'-P energy: -138.907 bonds (distance) P-C4' energy: -151.055 flat angles C4'-P-C4' energy: -192.929 flat angles P-C4'-P energy: -126.327 tors. eta vs tors. theta energy: -243.425 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2706.082243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.082243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.947417 (E_RNA) where: Base-Base interactions energy: -1847.996 where: short stacking energy: -803.050 Base-Backbone interact. energy: 5.268 local terms energy: -866.220109 where: bonds (distance) C4'-P energy: -149.075 bonds (distance) P-C4' energy: -161.077 flat angles C4'-P-C4' energy: -180.278 flat angles P-C4'-P energy: -138.421 tors. eta vs tors. theta energy: -237.369 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2715.494350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.494350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.298220 (E_RNA) where: Base-Base interactions energy: -1877.795 where: short stacking energy: -789.556 Base-Backbone interact. energy: 2.290 local terms energy: -842.793383 where: bonds (distance) C4'-P energy: -141.876 bonds (distance) P-C4' energy: -165.536 flat angles C4'-P-C4' energy: -184.401 flat angles P-C4'-P energy: -117.456 tors. eta vs tors. theta energy: -233.524 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2532.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.333143 (E_RNA) where: Base-Base interactions energy: -1707.979 where: short stacking energy: -734.176 Base-Backbone interact. energy: 3.757 local terms energy: -832.111287 where: bonds (distance) C4'-P energy: -158.815 bonds (distance) P-C4' energy: -166.870 flat angles C4'-P-C4' energy: -168.648 flat angles P-C4'-P energy: -112.442 tors. eta vs tors. theta energy: -225.337 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2424.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.023356 (E_RNA) where: Base-Base interactions energy: -1672.886 where: short stacking energy: -668.926 Base-Backbone interact. energy: -0.439 local terms energy: -759.698041 where: bonds (distance) C4'-P energy: -142.113 bonds (distance) P-C4' energy: -148.444 flat angles C4'-P-C4' energy: -174.188 flat angles P-C4'-P energy: -102.707 tors. eta vs tors. theta energy: -192.245 Dist. restrs. and SS energy: 8.575 (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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2247.300010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.300010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.000880 (E_RNA) where: Base-Base interactions energy: -1527.772 where: short stacking energy: -618.006 Base-Backbone interact. energy: -1.702 local terms energy: -720.527644 where: bonds (distance) C4'-P energy: -134.927 bonds (distance) P-C4' energy: -144.757 flat angles C4'-P-C4' energy: -171.446 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -170.288 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2208.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.668536 (E_RNA) where: Base-Base interactions energy: -1523.524 where: short stacking energy: -635.491 Base-Backbone interact. energy: 2.146 local terms energy: -691.290778 where: bonds (distance) C4'-P energy: -146.250 bonds (distance) P-C4' energy: -137.623 flat angles C4'-P-C4' energy: -151.983 flat angles P-C4'-P energy: -96.305 tors. eta vs tors. theta energy: -159.129 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2029.317869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.317869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.950068 (E_RNA) where: Base-Base interactions energy: -1380.565 where: short stacking energy: -551.779 Base-Backbone interact. energy: -1.029 local terms energy: -655.355781 where: bonds (distance) C4'-P energy: -142.762 bonds (distance) P-C4' energy: -121.658 flat angles C4'-P-C4' energy: -140.700 flat angles P-C4'-P energy: -106.711 tors. eta vs tors. theta energy: -143.525 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1991.915474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.915474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.469376 (E_RNA) where: Base-Base interactions energy: -1384.549 where: short stacking energy: -537.364 Base-Backbone interact. energy: -2.885 local terms energy: -613.034570 where: bonds (distance) C4'-P energy: -130.045 bonds (distance) P-C4' energy: -131.844 flat angles C4'-P-C4' energy: -142.902 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -122.765 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2990.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.225451 (E_RNA) where: Base-Base interactions energy: -2076.290 where: short stacking energy: -910.127 Base-Backbone interact. energy: 0.168 local terms energy: -921.103458 where: bonds (distance) C4'-P energy: -171.568 bonds (distance) P-C4' energy: -171.951 flat angles C4'-P-C4' energy: -196.750 flat angles P-C4'-P energy: -111.740 tors. eta vs tors. theta energy: -269.095 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2845.973306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.853317 (E_RNA) where: Base-Base interactions energy: -1941.789 where: short stacking energy: -825.441 Base-Backbone interact. energy: -4.109 local terms energy: -903.955218 where: bonds (distance) C4'-P energy: -161.461 bonds (distance) P-C4' energy: -180.397 flat angles C4'-P-C4' energy: -186.227 flat angles P-C4'-P energy: -127.901 tors. eta vs tors. theta energy: -247.970 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2687.759032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.759032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.382263 (E_RNA) where: Base-Base interactions energy: -1827.795 where: short stacking energy: -786.878 Base-Backbone interact. energy: -4.572 local terms energy: -859.015142 where: bonds (distance) C4'-P energy: -150.056 bonds (distance) P-C4' energy: -163.211 flat angles C4'-P-C4' energy: -180.537 flat angles P-C4'-P energy: -124.079 tors. eta vs tors. theta energy: -241.132 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2682.937019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.937019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.416542 (E_RNA) where: Base-Base interactions energy: -1846.196 where: short stacking energy: -784.809 Base-Backbone interact. energy: -1.840 local terms energy: -837.381162 where: bonds (distance) C4'-P energy: -147.771 bonds (distance) P-C4' energy: -173.648 flat angles C4'-P-C4' energy: -172.533 flat angles P-C4'-P energy: -115.115 tors. eta vs tors. theta energy: -228.314 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2537.350012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.350012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.015204 (E_RNA) where: Base-Base interactions energy: -1738.752 where: short stacking energy: -760.519 Base-Backbone interact. energy: -3.133 local terms energy: -800.130341 where: bonds (distance) C4'-P energy: -132.078 bonds (distance) P-C4' energy: -147.393 flat angles C4'-P-C4' energy: -191.678 flat angles P-C4'-P energy: -113.594 tors. eta vs tors. theta energy: -215.388 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2419.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.794683 (E_RNA) where: Base-Base interactions energy: -1653.295 where: short stacking energy: -698.100 Base-Backbone interact. energy: -3.016 local terms energy: -774.484149 where: bonds (distance) C4'-P energy: -142.295 bonds (distance) P-C4' energy: -162.435 flat angles C4'-P-C4' energy: -162.713 flat angles P-C4'-P energy: -107.014 tors. eta vs tors. theta energy: -200.027 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2294.690261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.612030 (E_RNA) where: Base-Base interactions energy: -1581.051 where: short stacking energy: -686.661 Base-Backbone interact. energy: 5.876 local terms energy: -725.436947 where: bonds (distance) C4'-P energy: -134.953 bonds (distance) P-C4' energy: -150.007 flat angles C4'-P-C4' energy: -154.036 flat angles P-C4'-P energy: -99.863 tors. eta vs tors. theta energy: -186.578 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2222.867593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.867593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.890128 (E_RNA) where: Base-Base interactions energy: -1556.526 where: short stacking energy: -615.153 Base-Backbone interact. energy: -1.368 local terms energy: -667.996187 where: bonds (distance) C4'-P energy: -110.228 bonds (distance) P-C4' energy: -146.415 flat angles C4'-P-C4' energy: -160.551 flat angles P-C4'-P energy: -93.529 tors. eta vs tors. theta energy: -157.273 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2089.628822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.628822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.761904 (E_RNA) where: Base-Base interactions energy: -1430.274 where: short stacking energy: -592.158 Base-Backbone interact. energy: -0.831 local terms energy: -666.657062 where: bonds (distance) C4'-P energy: -138.549 bonds (distance) P-C4' energy: -118.630 flat angles C4'-P-C4' energy: -155.858 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -164.673 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1988.116723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.116723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.506257 (E_RNA) where: Base-Base interactions energy: -1364.517 where: short stacking energy: -519.229 Base-Backbone interact. energy: 1.976 local terms energy: -634.965184 where: bonds (distance) C4'-P energy: -129.419 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -162.235 flat angles P-C4'-P energy: -99.209 tors. eta vs tors. theta energy: -128.754 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2989.813464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.813464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.918001 (E_RNA) where: Base-Base interactions energy: -2053.315 where: short stacking energy: -896.731 Base-Backbone interact. energy: -2.502 local terms energy: -940.101637 where: bonds (distance) C4'-P energy: -156.017 bonds (distance) P-C4' energy: -177.255 flat angles C4'-P-C4' energy: -198.538 flat angles P-C4'-P energy: -141.240 tors. eta vs tors. theta energy: -267.051 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2878.941019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.941019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.860153 (E_RNA) where: Base-Base interactions energy: -1962.350 where: short stacking energy: -833.233 Base-Backbone interact. energy: -3.813 local terms energy: -915.696527 where: bonds (distance) C4'-P energy: -174.088 bonds (distance) P-C4' energy: -165.325 flat angles C4'-P-C4' energy: -192.126 flat angles P-C4'-P energy: -136.843 tors. eta vs tors. theta energy: -247.315 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2715.986135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.986135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.037043 (E_RNA) where: Base-Base interactions energy: -1884.275 where: short stacking energy: -800.379 Base-Backbone interact. energy: -1.313 local terms energy: -833.448982 where: bonds (distance) C4'-P energy: -162.263 bonds (distance) P-C4' energy: -142.888 flat angles C4'-P-C4' energy: -189.140 flat angles P-C4'-P energy: -118.244 tors. eta vs tors. theta energy: -220.915 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2660.000543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.000543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.133810 (E_RNA) where: Base-Base interactions energy: -1815.916 where: short stacking energy: -796.596 Base-Backbone interact. energy: -3.002 local terms energy: -843.215624 where: bonds (distance) C4'-P energy: -138.046 bonds (distance) P-C4' energy: -176.813 flat angles C4'-P-C4' energy: -182.543 flat angles P-C4'-P energy: -115.617 tors. eta vs tors. theta energy: -230.196 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2524.732129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.732129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.438282 (E_RNA) where: Base-Base interactions energy: -1710.418 where: short stacking energy: -743.530 Base-Backbone interact. energy: 3.143 local terms energy: -821.162511 where: bonds (distance) C4'-P energy: -157.889 bonds (distance) P-C4' energy: -140.190 flat angles C4'-P-C4' energy: -192.130 flat angles P-C4'-P energy: -115.505 tors. eta vs tors. theta energy: -215.448 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2434.767462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.767462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.299058 (E_RNA) where: Base-Base interactions energy: -1667.846 where: short stacking energy: -686.472 Base-Backbone interact. energy: -0.240 local terms energy: -777.212603 where: bonds (distance) C4'-P energy: -149.490 bonds (distance) P-C4' energy: -150.973 flat angles C4'-P-C4' energy: -171.146 flat angles P-C4'-P energy: -106.083 tors. eta vs tors. theta energy: -199.520 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2319.162114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.162114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.323705 (E_RNA) where: Base-Base interactions energy: -1577.263 where: short stacking energy: -671.774 Base-Backbone interact. energy: 0.653 local terms energy: -747.714288 where: bonds (distance) C4'-P energy: -139.738 bonds (distance) P-C4' energy: -133.108 flat angles C4'-P-C4' energy: -165.802 flat angles P-C4'-P energy: -119.047 tors. eta vs tors. theta energy: -190.019 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2159.719726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.719726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.108211 (E_RNA) where: Base-Base interactions energy: -1461.761 where: short stacking energy: -601.031 Base-Backbone interact. energy: -1.121 local terms energy: -701.226133 where: bonds (distance) C4'-P energy: -145.981 bonds (distance) P-C4' energy: -147.142 flat angles C4'-P-C4' energy: -138.138 flat angles P-C4'-P energy: -83.433 tors. eta vs tors. theta energy: -186.532 Dist. restrs. and SS energy: 4.388 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2092.893989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.893989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.965158 (E_RNA) where: Base-Base interactions energy: -1426.188 where: short stacking energy: -611.008 Base-Backbone interact. energy: -4.193 local terms energy: -671.584157 where: bonds (distance) C4'-P energy: -120.219 bonds (distance) P-C4' energy: -147.890 flat angles C4'-P-C4' energy: -157.935 flat angles P-C4'-P energy: -87.457 tors. eta vs tors. theta energy: -158.083 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -2015.881702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.881702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.149265 (E_RNA) where: Base-Base interactions energy: -1413.724 where: short stacking energy: -571.192 Base-Backbone interact. energy: 2.599 local terms energy: -612.023886 where: bonds (distance) C4'-P energy: -122.703 bonds (distance) P-C4' energy: -131.173 flat angles C4'-P-C4' energy: -145.294 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -146.128 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2995.311019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.311019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.526313 (E_RNA) where: Base-Base interactions energy: -2079.676 where: short stacking energy: -888.234 Base-Backbone interact. energy: -1.535 local terms energy: -921.315479 where: bonds (distance) C4'-P energy: -160.204 bonds (distance) P-C4' energy: -178.362 flat angles C4'-P-C4' energy: -196.643 flat angles P-C4'-P energy: -118.027 tors. eta vs tors. theta energy: -268.079 Dist. restrs. and SS energy: 7.215 (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: 263 Temperature: 0.950000 Total energy: -2885.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.270151 (E_RNA) where: Base-Base interactions energy: -2002.799 where: short stacking energy: -858.613 Base-Backbone interact. energy: -1.969 local terms energy: -882.502011 where: bonds (distance) C4'-P energy: -160.016 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -193.339 flat angles P-C4'-P energy: -121.203 tors. eta vs tors. theta energy: -248.465 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2799.455352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.455352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.635390 (E_RNA) where: Base-Base interactions energy: -1927.548 where: short stacking energy: -835.755 Base-Backbone interact. energy: -2.449 local terms energy: -871.638450 where: bonds (distance) C4'-P energy: -156.316 bonds (distance) P-C4' energy: -177.487 flat angles C4'-P-C4' energy: -185.237 flat angles P-C4'-P energy: -107.645 tors. eta vs tors. theta energy: -244.954 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2666.158935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.158935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.393003 (E_RNA) where: Base-Base interactions energy: -1807.505 where: short stacking energy: -760.688 Base-Backbone interact. energy: 0.846 local terms energy: -861.734572 where: bonds (distance) C4'-P energy: -167.630 bonds (distance) P-C4' energy: -157.684 flat angles C4'-P-C4' energy: -178.058 flat angles P-C4'-P energy: -120.988 tors. eta vs tors. theta energy: -237.375 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2516.046915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.046915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.997248 (E_RNA) where: Base-Base interactions energy: -1672.506 where: short stacking energy: -713.259 Base-Backbone interact. energy: -1.655 local terms energy: -844.835342 where: bonds (distance) C4'-P energy: -164.121 bonds (distance) P-C4' energy: -167.732 flat angles C4'-P-C4' energy: -184.744 flat angles P-C4'-P energy: -107.165 tors. eta vs tors. theta energy: -221.074 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2412.433251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.433251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.637847 (E_RNA) where: Base-Base interactions energy: -1668.697 where: short stacking energy: -680.100 Base-Backbone interact. energy: -7.496 local terms energy: -742.444244 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -179.995 flat angles P-C4'-P energy: -106.879 tors. eta vs tors. theta energy: -179.397 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2318.553348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.553348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.457064 (E_RNA) where: Base-Base interactions energy: -1572.626 where: short stacking energy: -689.006 Base-Backbone interact. energy: 1.491 local terms energy: -755.322466 where: bonds (distance) C4'-P energy: -130.874 bonds (distance) P-C4' energy: -143.600 flat angles C4'-P-C4' energy: -174.500 flat angles P-C4'-P energy: -107.767 tors. eta vs tors. theta energy: -198.583 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2198.294394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.294394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.993894 (E_RNA) where: Base-Base interactions energy: -1521.548 where: short stacking energy: -626.368 Base-Backbone interact. energy: -3.436 local terms energy: -678.009477 where: bonds (distance) C4'-P energy: -129.831 bonds (distance) P-C4' energy: -132.795 flat angles C4'-P-C4' energy: -140.241 flat angles P-C4'-P energy: -102.395 tors. eta vs tors. theta energy: -172.747 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2084.846987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.846987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.259294 (E_RNA) where: Base-Base interactions energy: -1465.376 where: short stacking energy: -553.757 Base-Backbone interact. energy: -1.543 local terms energy: -625.340553 where: bonds (distance) C4'-P energy: -136.153 bonds (distance) P-C4' energy: -138.896 flat angles C4'-P-C4' energy: -128.754 flat angles P-C4'-P energy: -83.406 tors. eta vs tors. theta energy: -138.130 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1983.603244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.603244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.255155 (E_RNA) where: Base-Base interactions energy: -1389.475 where: short stacking energy: -529.948 Base-Backbone interact. energy: 4.638 local terms energy: -608.418792 where: bonds (distance) C4'-P energy: -123.794 bonds (distance) P-C4' energy: -145.096 flat angles C4'-P-C4' energy: -115.875 flat angles P-C4'-P energy: -74.520 tors. eta vs tors. theta energy: -149.134 Dist. restrs. and SS energy: 9.652 (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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2970.219994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.219994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.930873 (E_RNA) where: Base-Base interactions energy: -2029.432 where: short stacking energy: -865.272 Base-Backbone interact. energy: -2.042 local terms energy: -945.456558 where: bonds (distance) C4'-P energy: -176.863 bonds (distance) P-C4' energy: -178.515 flat angles C4'-P-C4' energy: -194.351 flat angles P-C4'-P energy: -138.268 tors. eta vs tors. theta energy: -257.459 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2905.672184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.672184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.260986 (E_RNA) where: Base-Base interactions energy: -2022.904 where: short stacking energy: -850.960 Base-Backbone interact. energy: -0.273 local terms energy: -886.083731 where: bonds (distance) C4'-P energy: -156.114 bonds (distance) P-C4' energy: -162.723 flat angles C4'-P-C4' energy: -188.584 flat angles P-C4'-P energy: -125.503 tors. eta vs tors. theta energy: -253.160 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2778.155676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.155676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.524133 (E_RNA) where: Base-Base interactions energy: -1935.921 where: short stacking energy: -809.522 Base-Backbone interact. energy: -0.907 local terms energy: -844.696288 where: bonds (distance) C4'-P energy: -148.208 bonds (distance) P-C4' energy: -145.688 flat angles C4'-P-C4' energy: -184.583 flat angles P-C4'-P energy: -119.715 tors. eta vs tors. theta energy: -246.502 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2622.929205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.929205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.338460 (E_RNA) where: Base-Base interactions energy: -1782.504 where: short stacking energy: -771.970 Base-Backbone interact. energy: 2.689 local terms energy: -845.523115 where: bonds (distance) C4'-P energy: -147.908 bonds (distance) P-C4' energy: -164.650 flat angles C4'-P-C4' energy: -182.447 flat angles P-C4'-P energy: -112.569 tors. eta vs tors. theta energy: -237.950 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2531.383888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.383888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.872985 (E_RNA) where: Base-Base interactions energy: -1713.100 where: short stacking energy: -737.847 Base-Backbone interact. energy: -0.527 local terms energy: -821.246566 where: bonds (distance) C4'-P energy: -151.930 bonds (distance) P-C4' energy: -152.776 flat angles C4'-P-C4' energy: -180.449 flat angles P-C4'-P energy: -112.312 tors. eta vs tors. theta energy: -223.780 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2444.625179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.625179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.495839 (E_RNA) where: Base-Base interactions energy: -1639.834 where: short stacking energy: -717.002 Base-Backbone interact. energy: -0.365 local terms energy: -816.296746 where: bonds (distance) C4'-P energy: -160.210 bonds (distance) P-C4' energy: -159.806 flat angles C4'-P-C4' energy: -176.864 flat angles P-C4'-P energy: -108.658 tors. eta vs tors. theta energy: -210.759 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2323.320018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.320018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.184577 (E_RNA) where: Base-Base interactions energy: -1571.096 where: short stacking energy: -665.697 Base-Backbone interact. energy: -3.879 local terms energy: -751.210474 where: bonds (distance) C4'-P energy: -152.264 bonds (distance) P-C4' energy: -148.201 flat angles C4'-P-C4' energy: -156.499 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -200.896 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2153.851975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.851975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.695651 (E_RNA) where: Base-Base interactions energy: -1458.357 where: short stacking energy: -608.460 Base-Backbone interact. energy: -1.476 local terms energy: -701.862572 where: bonds (distance) C4'-P energy: -139.034 bonds (distance) P-C4' energy: -157.300 flat angles C4'-P-C4' energy: -150.860 flat angles P-C4'-P energy: -95.196 tors. eta vs tors. theta energy: -159.472 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2112.384861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.384861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.994240 (E_RNA) where: Base-Base interactions energy: -1449.068 where: short stacking energy: -606.676 Base-Backbone interact. energy: -2.239 local terms energy: -668.686719 where: bonds (distance) C4'-P energy: -120.474 bonds (distance) P-C4' energy: -141.921 flat angles C4'-P-C4' energy: -151.699 flat angles P-C4'-P energy: -103.824 tors. eta vs tors. theta energy: -150.769 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1995.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.859923 (E_RNA) where: Base-Base interactions energy: -1376.875 where: short stacking energy: -534.531 Base-Backbone interact. energy: 2.410 local terms energy: -626.394859 where: bonds (distance) C4'-P energy: -116.335 bonds (distance) P-C4' energy: -144.029 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -74.797 tors. eta vs tors. theta energy: -143.517 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2999.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.430748 (E_RNA) where: Base-Base interactions energy: -2049.353 where: short stacking energy: -904.661 Base-Backbone interact. energy: -4.093 local terms energy: -951.984979 where: bonds (distance) C4'-P energy: -168.254 bonds (distance) P-C4' energy: -185.194 flat angles C4'-P-C4' energy: -190.929 flat angles P-C4'-P energy: -132.052 tors. eta vs tors. theta energy: -275.556 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2904.020993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.020993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.678773 (E_RNA) where: Base-Base interactions energy: -1981.768 where: short stacking energy: -861.372 Base-Backbone interact. energy: -2.606 local terms energy: -924.304679 where: bonds (distance) C4'-P energy: -174.011 bonds (distance) P-C4' energy: -150.052 flat angles C4'-P-C4' energy: -204.508 flat angles P-C4'-P energy: -127.600 tors. eta vs tors. theta energy: -268.133 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2806.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.574402 (E_RNA) where: Base-Base interactions energy: -1944.436 where: short stacking energy: -817.545 Base-Backbone interact. energy: -0.187 local terms energy: -864.951140 where: bonds (distance) C4'-P energy: -169.745 bonds (distance) P-C4' energy: -164.336 flat angles C4'-P-C4' energy: -185.987 flat angles P-C4'-P energy: -110.566 tors. eta vs tors. theta energy: -234.317 Dist. restrs. and SS energy: 3.538 (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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2642.439133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.259598 (E_RNA) where: Base-Base interactions energy: -1789.433 where: short stacking energy: -762.868 Base-Backbone interact. energy: 0.700 local terms energy: -855.527000 where: bonds (distance) C4'-P energy: -172.419 bonds (distance) P-C4' energy: -155.923 flat angles C4'-P-C4' energy: -173.112 flat angles P-C4'-P energy: -122.670 tors. eta vs tors. theta energy: -231.403 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2551.515879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.515879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.573452 (E_RNA) where: Base-Base interactions energy: -1719.580 where: short stacking energy: -749.404 Base-Backbone interact. energy: -3.891 local terms energy: -832.102510 where: bonds (distance) C4'-P energy: -164.715 bonds (distance) P-C4' energy: -151.042 flat angles C4'-P-C4' energy: -168.464 flat angles P-C4'-P energy: -117.749 tors. eta vs tors. theta energy: -230.131 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2422.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.134400 (E_RNA) where: Base-Base interactions energy: -1652.460 where: short stacking energy: -665.237 Base-Backbone interact. energy: -3.196 local terms energy: -774.478147 where: bonds (distance) C4'-P energy: -169.784 bonds (distance) P-C4' energy: -159.388 flat angles C4'-P-C4' energy: -167.046 flat angles P-C4'-P energy: -92.748 tors. eta vs tors. theta energy: -185.513 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2278.144352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.144352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.422818 (E_RNA) where: Base-Base interactions energy: -1573.444 where: short stacking energy: -640.676 Base-Backbone interact. energy: 1.538 local terms energy: -709.517221 where: bonds (distance) C4'-P energy: -144.908 bonds (distance) P-C4' energy: -152.158 flat angles C4'-P-C4' energy: -159.460 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -173.712 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2210.796108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.796108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.729375 (E_RNA) where: Base-Base interactions energy: -1481.164 where: short stacking energy: -610.785 Base-Backbone interact. energy: 0.811 local terms energy: -736.376597 where: bonds (distance) C4'-P energy: -146.111 bonds (distance) P-C4' energy: -150.257 flat angles C4'-P-C4' energy: -165.251 flat angles P-C4'-P energy: -109.967 tors. eta vs tors. theta energy: -164.791 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2060.750986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.750986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.893616 (E_RNA) where: Base-Base interactions energy: -1396.545 where: short stacking energy: -560.125 Base-Backbone interact. energy: -0.117 local terms energy: -673.231513 where: bonds (distance) C4'-P energy: -132.571 bonds (distance) P-C4' energy: -143.461 flat angles C4'-P-C4' energy: -145.706 flat angles P-C4'-P energy: -98.161 tors. eta vs tors. theta energy: -153.333 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1946.036428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.036428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.589223 (E_RNA) where: Base-Base interactions energy: -1341.081 where: short stacking energy: -509.523 Base-Backbone interact. energy: 4.707 local terms energy: -620.214704 where: bonds (distance) C4'-P energy: -125.101 bonds (distance) P-C4' energy: -128.322 flat angles C4'-P-C4' energy: -121.215 flat angles P-C4'-P energy: -114.086 tors. eta vs tors. theta energy: -131.491 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2997.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.167775 (E_RNA) where: Base-Base interactions energy: -2054.802 where: short stacking energy: -898.138 Base-Backbone interact. energy: -2.812 local terms energy: -945.553671 where: bonds (distance) C4'-P energy: -168.297 bonds (distance) P-C4' energy: -177.002 flat angles C4'-P-C4' energy: -196.770 flat angles P-C4'-P energy: -119.946 tors. eta vs tors. theta energy: -283.539 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2899.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.700133 (E_RNA) where: Base-Base interactions energy: -1990.684 where: short stacking energy: -831.354 Base-Backbone interact. energy: -0.430 local terms energy: -913.586390 where: bonds (distance) C4'-P energy: -163.334 bonds (distance) P-C4' energy: -158.502 flat angles C4'-P-C4' energy: -194.549 flat angles P-C4'-P energy: -139.734 tors. eta vs tors. theta energy: -257.467 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2822.121403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.121403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.449842 (E_RNA) where: Base-Base interactions energy: -1973.065 where: short stacking energy: -867.901 Base-Backbone interact. energy: 4.048 local terms energy: -855.432688 where: bonds (distance) C4'-P energy: -162.069 bonds (distance) P-C4' energy: -153.751 flat angles C4'-P-C4' energy: -193.213 flat angles P-C4'-P energy: -118.610 tors. eta vs tors. theta energy: -227.789 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2647.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.675696 (E_RNA) where: Base-Base interactions energy: -1794.535 where: short stacking energy: -805.282 Base-Backbone interact. energy: -2.786 local terms energy: -852.355218 where: bonds (distance) C4'-P energy: -144.756 bonds (distance) P-C4' energy: -178.714 flat angles C4'-P-C4' energy: -160.098 flat angles P-C4'-P energy: -129.038 tors. eta vs tors. theta energy: -239.749 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2554.042130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.042130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.994670 (E_RNA) where: Base-Base interactions energy: -1754.272 where: short stacking energy: -760.729 Base-Backbone interact. energy: -1.507 local terms energy: -804.215944 where: bonds (distance) C4'-P energy: -125.432 bonds (distance) P-C4' energy: -158.242 flat angles C4'-P-C4' energy: -176.669 flat angles P-C4'-P energy: -109.327 tors. eta vs tors. theta energy: -234.547 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2372.698150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.698150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.485406 (E_RNA) where: Base-Base interactions energy: -1649.582 where: short stacking energy: -683.872 Base-Backbone interact. energy: -0.250 local terms energy: -727.654061 where: bonds (distance) C4'-P energy: -139.692 bonds (distance) P-C4' energy: -143.723 flat angles C4'-P-C4' energy: -158.308 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -184.401 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2283.994747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.994747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.038540 (E_RNA) where: Base-Base interactions energy: -1571.710 where: short stacking energy: -659.224 Base-Backbone interact. energy: -0.758 local terms energy: -715.570367 where: bonds (distance) C4'-P energy: -111.430 bonds (distance) P-C4' energy: -149.739 flat angles C4'-P-C4' energy: -170.313 flat angles P-C4'-P energy: -92.884 tors. eta vs tors. theta energy: -191.204 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2257.658243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.658243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.447920 (E_RNA) where: Base-Base interactions energy: -1536.452 where: short stacking energy: -649.738 Base-Backbone interact. energy: -3.674 local terms energy: -719.321429 where: bonds (distance) C4'-P energy: -120.068 bonds (distance) P-C4' energy: -147.370 flat angles C4'-P-C4' energy: -161.402 flat angles P-C4'-P energy: -114.423 tors. eta vs tors. theta energy: -176.059 Dist. restrs. and SS energy: 1.790 (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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2123.915271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.915271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.746678 (E_RNA) where: Base-Base interactions energy: -1496.579 where: short stacking energy: -609.188 Base-Backbone interact. energy: 3.535 local terms energy: -634.702591 where: bonds (distance) C4'-P energy: -107.690 bonds (distance) P-C4' energy: -149.766 flat angles C4'-P-C4' energy: -133.839 flat angles P-C4'-P energy: -88.960 tors. eta vs tors. theta energy: -154.448 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1949.225706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.225706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.445598 (E_RNA) where: Base-Base interactions energy: -1366.503 where: short stacking energy: -520.536 Base-Backbone interact. energy: 1.486 local terms energy: -590.427690 where: bonds (distance) C4'-P energy: -126.533 bonds (distance) P-C4' energy: -123.696 flat angles C4'-P-C4' energy: -142.005 flat angles P-C4'-P energy: -90.175 tors. eta vs tors. theta energy: -108.020 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2984.904939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.904939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.367606 (E_RNA) where: Base-Base interactions energy: -2035.544 where: short stacking energy: -881.098 Base-Backbone interact. energy: -2.892 local terms energy: -953.931618 where: bonds (distance) C4'-P energy: -180.062 bonds (distance) P-C4' energy: -168.508 flat angles C4'-P-C4' energy: -209.142 flat angles P-C4'-P energy: -138.366 tors. eta vs tors. theta energy: -257.854 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2894.961123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.961123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.783806 (E_RNA) where: Base-Base interactions energy: -1977.695 where: short stacking energy: -866.993 Base-Backbone interact. energy: -3.500 local terms energy: -917.588331 where: bonds (distance) C4'-P energy: -169.611 bonds (distance) P-C4' energy: -184.743 flat angles C4'-P-C4' energy: -196.826 flat angles P-C4'-P energy: -126.368 tors. eta vs tors. theta energy: -240.040 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2803.503820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.503820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.225225 (E_RNA) where: Base-Base interactions energy: -1959.682 where: short stacking energy: -839.921 Base-Backbone interact. energy: 1.102 local terms energy: -847.645153 where: bonds (distance) C4'-P energy: -137.242 bonds (distance) P-C4' energy: -163.808 flat angles C4'-P-C4' energy: -170.360 flat angles P-C4'-P energy: -132.617 tors. eta vs tors. theta energy: -243.617 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2648.380879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.380879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.033011 (E_RNA) where: Base-Base interactions energy: -1802.019 where: short stacking energy: -785.667 Base-Backbone interact. energy: 4.699 local terms energy: -854.713182 where: bonds (distance) C4'-P energy: -162.037 bonds (distance) P-C4' energy: -158.077 flat angles C4'-P-C4' energy: -185.996 flat angles P-C4'-P energy: -117.744 tors. eta vs tors. theta energy: -230.860 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2513.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.186365 (E_RNA) where: Base-Base interactions energy: -1698.149 where: short stacking energy: -724.377 Base-Backbone interact. energy: -4.635 local terms energy: -813.402123 where: bonds (distance) C4'-P energy: -155.706 bonds (distance) P-C4' energy: -155.523 flat angles C4'-P-C4' energy: -174.522 flat angles P-C4'-P energy: -115.727 tors. eta vs tors. theta energy: -211.924 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2394.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.511021 (E_RNA) where: Base-Base interactions energy: -1628.868 where: short stacking energy: -671.543 Base-Backbone interact. energy: -0.887 local terms energy: -770.756282 where: bonds (distance) C4'-P energy: -130.839 bonds (distance) P-C4' energy: -168.167 flat angles C4'-P-C4' energy: -164.905 flat angles P-C4'-P energy: -102.621 tors. eta vs tors. theta energy: -204.224 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2260.428030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.428030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.505805 (E_RNA) where: Base-Base interactions energy: -1539.932 where: short stacking energy: -646.492 Base-Backbone interact. energy: 0.961 local terms energy: -726.535094 where: bonds (distance) C4'-P energy: -138.094 bonds (distance) P-C4' energy: -128.983 flat angles C4'-P-C4' energy: -176.717 flat angles P-C4'-P energy: -112.182 tors. eta vs tors. theta energy: -170.560 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2220.893650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.893650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.126764 (E_RNA) where: Base-Base interactions energy: -1518.362 where: short stacking energy: -605.393 Base-Backbone interact. energy: -0.200 local terms energy: -706.565297 where: bonds (distance) C4'-P energy: -150.489 bonds (distance) P-C4' energy: -140.090 flat angles C4'-P-C4' energy: -163.220 flat angles P-C4'-P energy: -92.141 tors. eta vs tors. theta energy: -160.626 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2146.434085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.434085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.707427 (E_RNA) where: Base-Base interactions energy: -1486.165 where: short stacking energy: -597.248 Base-Backbone interact. energy: -1.076 local terms energy: -665.466536 where: bonds (distance) C4'-P energy: -126.447 bonds (distance) P-C4' energy: -148.212 flat angles C4'-P-C4' energy: -151.787 flat angles P-C4'-P energy: -69.944 tors. eta vs tors. theta energy: -169.077 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1995.198894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.198894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.557663 (E_RNA) where: Base-Base interactions energy: -1379.834 where: short stacking energy: -562.603 Base-Backbone interact. energy: 0.194 local terms energy: -621.917886 where: bonds (distance) C4'-P energy: -135.091 bonds (distance) P-C4' energy: -137.710 flat angles C4'-P-C4' energy: -142.896 flat angles P-C4'-P energy: -76.162 tors. eta vs tors. theta energy: -130.060 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2962.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.248718 (E_RNA) where: Base-Base interactions energy: -2027.427 where: short stacking energy: -882.106 Base-Backbone interact. energy: -0.708 local terms energy: -938.113972 where: bonds (distance) C4'-P energy: -177.396 bonds (distance) P-C4' energy: -173.390 flat angles C4'-P-C4' energy: -200.944 flat angles P-C4'-P energy: -127.376 tors. eta vs tors. theta energy: -259.009 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2889.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.897697 (E_RNA) where: Base-Base interactions energy: -1970.972 where: short stacking energy: -871.911 Base-Backbone interact. energy: 4.616 local terms energy: -925.541309 where: bonds (distance) C4'-P energy: -159.603 bonds (distance) P-C4' energy: -164.272 flat angles C4'-P-C4' energy: -198.647 flat angles P-C4'-P energy: -143.841 tors. eta vs tors. theta energy: -259.179 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2833.752249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.752249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.376523 (E_RNA) where: Base-Base interactions energy: -1948.675 where: short stacking energy: -842.149 Base-Backbone interact. energy: -5.412 local terms energy: -881.289092 where: bonds (distance) C4'-P energy: -160.548 bonds (distance) P-C4' energy: -164.425 flat angles C4'-P-C4' energy: -197.743 flat angles P-C4'-P energy: -109.981 tors. eta vs tors. theta energy: -248.592 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2672.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.838231 (E_RNA) where: Base-Base interactions energy: -1843.638 where: short stacking energy: -783.233 Base-Backbone interact. energy: -0.693 local terms energy: -831.507734 where: bonds (distance) C4'-P energy: -152.095 bonds (distance) P-C4' energy: -151.016 flat angles C4'-P-C4' energy: -175.255 flat angles P-C4'-P energy: -123.250 tors. eta vs tors. theta energy: -229.891 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2512.842289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.842289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.906993 (E_RNA) where: Base-Base interactions energy: -1726.297 where: short stacking energy: -733.196 Base-Backbone interact. energy: 2.163 local terms energy: -798.773639 where: bonds (distance) C4'-P energy: -135.843 bonds (distance) P-C4' energy: -151.809 flat angles C4'-P-C4' energy: -163.246 flat angles P-C4'-P energy: -129.118 tors. eta vs tors. theta energy: -218.758 Dist. restrs. and SS energy: 10.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2407.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.653981 (E_RNA) where: Base-Base interactions energy: -1605.252 where: short stacking energy: -667.479 Base-Backbone interact. energy: -2.600 local terms energy: -811.802179 where: bonds (distance) C4'-P energy: -139.831 bonds (distance) P-C4' energy: -169.726 flat angles C4'-P-C4' energy: -169.542 flat angles P-C4'-P energy: -129.829 tors. eta vs tors. theta energy: -202.874 Dist. restrs. and SS energy: 12.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2252.841916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.841916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.310901 (E_RNA) where: Base-Base interactions energy: -1517.675 where: short stacking energy: -647.960 Base-Backbone interact. energy: 1.068 local terms energy: -743.703531 where: bonds (distance) C4'-P energy: -138.351 bonds (distance) P-C4' energy: -145.524 flat angles C4'-P-C4' energy: -168.241 flat angles P-C4'-P energy: -111.828 tors. eta vs tors. theta energy: -179.760 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2235.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.136106 (E_RNA) where: Base-Base interactions energy: -1514.908 where: short stacking energy: -632.779 Base-Backbone interact. energy: -0.805 local terms energy: -725.422546 where: bonds (distance) C4'-P energy: -145.090 bonds (distance) P-C4' energy: -123.699 flat angles C4'-P-C4' energy: -171.779 flat angles P-C4'-P energy: -107.095 tors. eta vs tors. theta energy: -177.759 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2093.121525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.121525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.778110 (E_RNA) where: Base-Base interactions energy: -1423.636 where: short stacking energy: -578.545 Base-Backbone interact. energy: -1.279 local terms energy: -671.862988 where: bonds (distance) C4'-P energy: -140.891 bonds (distance) P-C4' energy: -147.304 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -154.444 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -2009.099011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.099011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.482537 (E_RNA) where: Base-Base interactions energy: -1419.280 where: short stacking energy: -572.439 Base-Backbone interact. energy: 4.220 local terms energy: -603.422281 where: bonds (distance) C4'-P energy: -114.717 bonds (distance) P-C4' energy: -124.604 flat angles C4'-P-C4' energy: -135.134 flat angles P-C4'-P energy: -88.302 tors. eta vs tors. theta energy: -140.665 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2987.046105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.046105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.666931 (E_RNA) where: Base-Base interactions energy: -2047.129 where: short stacking energy: -915.839 Base-Backbone interact. energy: -2.889 local terms energy: -942.649247 where: bonds (distance) C4'-P energy: -157.511 bonds (distance) P-C4' energy: -175.254 flat angles C4'-P-C4' energy: -203.801 flat angles P-C4'-P energy: -126.284 tors. eta vs tors. theta energy: -279.800 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2868.516837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.516837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.487334 (E_RNA) where: Base-Base interactions energy: -1993.397 where: short stacking energy: -863.416 Base-Backbone interact. energy: 3.705 local terms energy: -880.795639 where: bonds (distance) C4'-P energy: -167.654 bonds (distance) P-C4' energy: -151.613 flat angles C4'-P-C4' energy: -191.762 flat angles P-C4'-P energy: -118.347 tors. eta vs tors. theta energy: -251.420 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2833.495252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.495252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.994712 (E_RNA) where: Base-Base interactions energy: -1942.764 where: short stacking energy: -825.274 Base-Backbone interact. energy: 0.305 local terms energy: -892.536193 where: bonds (distance) C4'-P energy: -154.541 bonds (distance) P-C4' energy: -174.255 flat angles C4'-P-C4' energy: -177.304 flat angles P-C4'-P energy: -137.698 tors. eta vs tors. theta energy: -248.739 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2663.652362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.652362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.440594 (E_RNA) where: Base-Base interactions energy: -1821.666 where: short stacking energy: -783.617 Base-Backbone interact. energy: 0.005 local terms energy: -844.779262 where: bonds (distance) C4'-P energy: -157.700 bonds (distance) P-C4' energy: -154.565 flat angles C4'-P-C4' energy: -175.032 flat angles P-C4'-P energy: -124.052 tors. eta vs tors. theta energy: -233.431 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2492.493478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.493478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.141537 (E_RNA) where: Base-Base interactions energy: -1708.729 where: short stacking energy: -734.192 Base-Backbone interact. energy: -1.948 local terms energy: -786.464712 where: bonds (distance) C4'-P energy: -132.798 bonds (distance) P-C4' energy: -152.062 flat angles C4'-P-C4' energy: -173.125 flat angles P-C4'-P energy: -107.337 tors. eta vs tors. theta energy: -221.142 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2407.277509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.277509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.726204 (E_RNA) where: Base-Base interactions energy: -1677.848 where: short stacking energy: -695.786 Base-Backbone interact. energy: -1.524 local terms energy: -734.354243 where: bonds (distance) C4'-P energy: -137.261 bonds (distance) P-C4' energy: -145.728 flat angles C4'-P-C4' energy: -162.237 flat angles P-C4'-P energy: -109.153 tors. eta vs tors. theta energy: -179.975 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2273.275118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.275118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.583828 (E_RNA) where: Base-Base interactions energy: -1586.618 where: short stacking energy: -673.683 Base-Backbone interact. energy: 2.269 local terms energy: -695.234934 where: bonds (distance) C4'-P energy: -122.007 bonds (distance) P-C4' energy: -133.872 flat angles C4'-P-C4' energy: -157.554 flat angles P-C4'-P energy: -110.963 tors. eta vs tors. theta energy: -170.839 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2250.182308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.182308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.049424 (E_RNA) where: Base-Base interactions energy: -1567.531 where: short stacking energy: -652.198 Base-Backbone interact. energy: 2.017 local terms energy: -687.534760 where: bonds (distance) C4'-P energy: -127.554 bonds (distance) P-C4' energy: -125.530 flat angles C4'-P-C4' energy: -162.508 flat angles P-C4'-P energy: -95.982 tors. eta vs tors. theta energy: -175.961 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2058.898700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.898700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.085080 (E_RNA) where: Base-Base interactions energy: -1409.888 where: short stacking energy: -565.119 Base-Backbone interact. energy: -0.346 local terms energy: -655.851833 where: bonds (distance) C4'-P energy: -123.832 bonds (distance) P-C4' energy: -134.395 flat angles C4'-P-C4' energy: -162.883 flat angles P-C4'-P energy: -95.174 tors. eta vs tors. theta energy: -139.568 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1970.580196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.580196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.604513 (E_RNA) where: Base-Base interactions energy: -1342.373 where: short stacking energy: -539.017 Base-Backbone interact. energy: 5.889 local terms energy: -649.121340 where: bonds (distance) C4'-P energy: -136.529 bonds (distance) P-C4' energy: -128.252 flat angles C4'-P-C4' energy: -163.652 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -132.047 Dist. restrs. and SS energy: 15.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2971.924521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.924521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.071200 (E_RNA) where: Base-Base interactions energy: -2027.844 where: short stacking energy: -884.230 Base-Backbone interact. energy: -4.538 local terms energy: -944.689265 where: bonds (distance) C4'-P energy: -159.837 bonds (distance) P-C4' energy: -181.429 flat angles C4'-P-C4' energy: -195.244 flat angles P-C4'-P energy: -131.605 tors. eta vs tors. theta energy: -276.574 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2892.233710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.233710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.081002 (E_RNA) where: Base-Base interactions energy: -2006.141 where: short stacking energy: -866.730 Base-Backbone interact. energy: -1.813 local terms energy: -886.127239 where: bonds (distance) C4'-P energy: -161.666 bonds (distance) P-C4' energy: -168.444 flat angles C4'-P-C4' energy: -188.686 flat angles P-C4'-P energy: -112.677 tors. eta vs tors. theta energy: -254.655 Dist. restrs. and SS energy: 1.847 (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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2839.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.885777 (E_RNA) where: Base-Base interactions energy: -1964.505 where: short stacking energy: -852.263 Base-Backbone interact. energy: -2.050 local terms energy: -875.331418 where: bonds (distance) C4'-P energy: -152.504 bonds (distance) P-C4' energy: -161.581 flat angles C4'-P-C4' energy: -184.791 flat angles P-C4'-P energy: -127.912 tors. eta vs tors. theta energy: -248.543 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2679.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.527745 (E_RNA) where: Base-Base interactions energy: -1817.411 where: short stacking energy: -776.579 Base-Backbone interact. energy: -0.058 local terms energy: -867.059263 where: bonds (distance) C4'-P energy: -156.872 bonds (distance) P-C4' energy: -161.993 flat angles C4'-P-C4' energy: -191.563 flat angles P-C4'-P energy: -122.597 tors. eta vs tors. theta energy: -234.034 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2550.749368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.749368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.563876 (E_RNA) where: Base-Base interactions energy: -1743.227 where: short stacking energy: -785.814 Base-Backbone interact. energy: -0.054 local terms energy: -810.283077 where: bonds (distance) C4'-P energy: -131.579 bonds (distance) P-C4' energy: -168.858 flat angles C4'-P-C4' energy: -159.165 flat angles P-C4'-P energy: -121.170 tors. eta vs tors. theta energy: -229.510 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2360.216255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.216255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.484475 (E_RNA) where: Base-Base interactions energy: -1589.891 where: short stacking energy: -643.387 Base-Backbone interact. energy: -3.539 local terms energy: -779.054111 where: bonds (distance) C4'-P energy: -145.469 bonds (distance) P-C4' energy: -152.887 flat angles C4'-P-C4' energy: -183.971 flat angles P-C4'-P energy: -113.369 tors. eta vs tors. theta energy: -183.359 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2250.297828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.297828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.913038 (E_RNA) where: Base-Base interactions energy: -1562.385 where: short stacking energy: -639.625 Base-Backbone interact. energy: 2.354 local terms energy: -698.881934 where: bonds (distance) C4'-P energy: -142.630 bonds (distance) P-C4' energy: -128.047 flat angles C4'-P-C4' energy: -161.496 flat angles P-C4'-P energy: -97.002 tors. eta vs tors. theta energy: -169.707 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2232.197543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.197543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.448127 (E_RNA) where: Base-Base interactions energy: -1557.012 where: short stacking energy: -629.533 Base-Backbone interact. energy: 3.733 local terms energy: -686.168803 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -161.253 flat angles C4'-P-C4' energy: -152.624 flat angles P-C4'-P energy: -103.253 tors. eta vs tors. theta energy: -164.769 Dist. restrs. and SS energy: 7.251 (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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1998.379338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.379338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.952830 (E_RNA) where: Base-Base interactions energy: -1359.670 where: short stacking energy: -568.343 Base-Backbone interact. energy: 3.849 local terms energy: -655.131028 where: bonds (distance) C4'-P energy: -135.776 bonds (distance) P-C4' energy: -163.144 flat angles C4'-P-C4' energy: -139.898 flat angles P-C4'-P energy: -82.188 tors. eta vs tors. theta energy: -134.124 Dist. restrs. and SS energy: 12.573 (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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1989.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.949277 (E_RNA) where: Base-Base interactions energy: -1324.529 where: short stacking energy: -504.784 Base-Backbone interact. energy: -4.161 local terms energy: -670.259341 where: bonds (distance) C4'-P energy: -143.451 bonds (distance) P-C4' energy: -138.891 flat angles C4'-P-C4' energy: -163.247 flat angles P-C4'-P energy: -86.613 tors. eta vs tors. theta energy: -138.056 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2980.591871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.591871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.250322 (E_RNA) where: Base-Base interactions energy: -2037.088 where: short stacking energy: -877.354 Base-Backbone interact. energy: -0.896 local terms energy: -948.266103 where: bonds (distance) C4'-P energy: -169.315 bonds (distance) P-C4' energy: -173.334 flat angles C4'-P-C4' energy: -197.329 flat angles P-C4'-P energy: -144.703 tors. eta vs tors. theta energy: -263.585 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2884.087113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.087113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.724943 (E_RNA) where: Base-Base interactions energy: -2004.722 where: short stacking energy: -837.094 Base-Backbone interact. energy: 0.711 local terms energy: -883.713904 where: bonds (distance) C4'-P energy: -168.507 bonds (distance) P-C4' energy: -173.683 flat angles C4'-P-C4' energy: -189.038 flat angles P-C4'-P energy: -114.408 tors. eta vs tors. theta energy: -238.078 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2826.517082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.517082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.694661 (E_RNA) where: Base-Base interactions energy: -1944.910 where: short stacking energy: -853.062 Base-Backbone interact. energy: -1.665 local terms energy: -883.119512 where: bonds (distance) C4'-P energy: -148.840 bonds (distance) P-C4' energy: -153.905 flat angles C4'-P-C4' energy: -195.411 flat angles P-C4'-P energy: -130.259 tors. eta vs tors. theta energy: -254.704 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2649.021064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.021064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.361610 (E_RNA) where: Base-Base interactions energy: -1811.187 where: short stacking energy: -788.859 Base-Backbone interact. energy: -2.949 local terms energy: -838.225881 where: bonds (distance) C4'-P energy: -152.065 bonds (distance) P-C4' energy: -167.377 flat angles C4'-P-C4' energy: -176.850 flat angles P-C4'-P energy: -112.047 tors. eta vs tors. theta energy: -229.887 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2560.317021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.317021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.791096 (E_RNA) where: Base-Base interactions energy: -1741.288 where: short stacking energy: -760.121 Base-Backbone interact. energy: -1.507 local terms energy: -820.996697 where: bonds (distance) C4'-P energy: -146.287 bonds (distance) P-C4' energy: -151.476 flat angles C4'-P-C4' energy: -171.663 flat angles P-C4'-P energy: -116.951 tors. eta vs tors. theta energy: -234.620 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2407.091760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.091760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.530664 (E_RNA) where: Base-Base interactions energy: -1671.232 where: short stacking energy: -684.913 Base-Backbone interact. energy: 7.340 local terms energy: -753.638560 where: bonds (distance) C4'-P energy: -125.617 bonds (distance) P-C4' energy: -150.516 flat angles C4'-P-C4' energy: -177.540 flat angles P-C4'-P energy: -107.891 tors. eta vs tors. theta energy: -192.076 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2239.038003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.038003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.714020 (E_RNA) where: Base-Base interactions energy: -1539.061 where: short stacking energy: -648.104 Base-Backbone interact. energy: -0.241 local terms energy: -712.411355 where: bonds (distance) C4'-P energy: -126.434 bonds (distance) P-C4' energy: -137.412 flat angles C4'-P-C4' energy: -169.440 flat angles P-C4'-P energy: -112.866 tors. eta vs tors. theta energy: -166.260 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2189.178051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.178051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.378507 (E_RNA) where: Base-Base interactions energy: -1510.860 where: short stacking energy: -606.121 Base-Backbone interact. energy: -1.261 local terms energy: -686.257400 where: bonds (distance) C4'-P energy: -147.596 bonds (distance) P-C4' energy: -139.858 flat angles C4'-P-C4' energy: -145.710 flat angles P-C4'-P energy: -89.273 tors. eta vs tors. theta energy: -163.821 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2048.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.242788 (E_RNA) where: Base-Base interactions energy: -1402.635 where: short stacking energy: -567.899 Base-Backbone interact. energy: -2.294 local terms energy: -651.313289 where: bonds (distance) C4'-P energy: -117.729 bonds (distance) P-C4' energy: -156.011 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -98.094 tors. eta vs tors. theta energy: -155.154 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -2025.008291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.008291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.229365 (E_RNA) where: Base-Base interactions energy: -1417.082 where: short stacking energy: -579.189 Base-Backbone interact. energy: -3.094 local terms energy: -612.053223 where: bonds (distance) C4'-P energy: -135.581 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -114.767 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -152.445 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -3011.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.132615 (E_RNA) where: Base-Base interactions energy: -2062.584 where: short stacking energy: -905.630 Base-Backbone interact. energy: -3.464 local terms energy: -954.084818 where: bonds (distance) C4'-P energy: -170.197 bonds (distance) P-C4' energy: -167.880 flat angles C4'-P-C4' energy: -201.441 flat angles P-C4'-P energy: -133.843 tors. eta vs tors. theta energy: -280.724 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2906.160305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.160305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.315003 (E_RNA) where: Base-Base interactions energy: -1999.935 where: short stacking energy: -842.725 Base-Backbone interact. energy: 0.263 local terms energy: -910.642336 where: bonds (distance) C4'-P energy: -171.554 bonds (distance) P-C4' energy: -171.258 flat angles C4'-P-C4' energy: -197.028 flat angles P-C4'-P energy: -127.963 tors. eta vs tors. theta energy: -242.839 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2850.093410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.093410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.557625 (E_RNA) where: Base-Base interactions energy: -1975.064 where: short stacking energy: -847.363 Base-Backbone interact. energy: -3.212 local terms energy: -874.282004 where: bonds (distance) C4'-P energy: -152.630 bonds (distance) P-C4' energy: -162.034 flat angles C4'-P-C4' energy: -191.128 flat angles P-C4'-P energy: -124.233 tors. eta vs tors. theta energy: -244.257 Dist. restrs. and SS energy: 2.464 (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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2750.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.989655 (E_RNA) where: Base-Base interactions energy: -1912.887 where: short stacking energy: -852.526 Base-Backbone interact. energy: 1.793 local terms energy: -842.895454 where: bonds (distance) C4'-P energy: -148.020 bonds (distance) P-C4' energy: -153.823 flat angles C4'-P-C4' energy: -180.766 flat angles P-C4'-P energy: -119.591 tors. eta vs tors. theta energy: -240.695 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2514.600031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.600031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.617995 (E_RNA) where: Base-Base interactions energy: -1698.521 where: short stacking energy: -727.066 Base-Backbone interact. energy: -0.990 local terms energy: -818.106958 where: bonds (distance) C4'-P energy: -156.755 bonds (distance) P-C4' energy: -156.754 flat angles C4'-P-C4' energy: -175.458 flat angles P-C4'-P energy: -116.260 tors. eta vs tors. theta energy: -212.881 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2349.029342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.029342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.397503 (E_RNA) where: Base-Base interactions energy: -1638.781 where: short stacking energy: -690.061 Base-Backbone interact. energy: 1.675 local terms energy: -721.292321 where: bonds (distance) C4'-P energy: -128.432 bonds (distance) P-C4' energy: -137.548 flat angles C4'-P-C4' energy: -161.455 flat angles P-C4'-P energy: -102.726 tors. eta vs tors. theta energy: -191.132 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2284.279487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.904655 (E_RNA) where: Base-Base interactions energy: -1558.260 where: short stacking energy: -653.465 Base-Backbone interact. energy: 0.172 local terms energy: -729.816984 where: bonds (distance) C4'-P energy: -120.429 bonds (distance) P-C4' energy: -153.825 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -110.980 tors. eta vs tors. theta energy: -183.909 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2181.003584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.003584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.263063 (E_RNA) where: Base-Base interactions energy: -1497.094 where: short stacking energy: -629.499 Base-Backbone interact. energy: 0.449 local terms energy: -692.618649 where: bonds (distance) C4'-P energy: -146.504 bonds (distance) P-C4' energy: -143.456 flat angles C4'-P-C4' energy: -145.618 flat angles P-C4'-P energy: -85.622 tors. eta vs tors. theta energy: -171.419 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2093.115876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.115876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.412098 (E_RNA) where: Base-Base interactions energy: -1444.996 where: short stacking energy: -589.659 Base-Backbone interact. energy: -2.272 local terms energy: -659.144561 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -148.003 flat angles C4'-P-C4' energy: -146.024 flat angles P-C4'-P energy: -84.998 tors. eta vs tors. theta energy: -167.221 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -2011.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.247421 (E_RNA) where: Base-Base interactions energy: -1374.593 where: short stacking energy: -566.993 Base-Backbone interact. energy: -2.151 local terms energy: -639.503662 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -141.017 flat angles C4'-P-C4' energy: -137.449 flat angles P-C4'-P energy: -92.005 tors. eta vs tors. theta energy: -146.746 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -3022.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.137633 (E_RNA) where: Base-Base interactions energy: -2070.542 where: short stacking energy: -885.992 Base-Backbone interact. energy: -5.204 local terms energy: -956.391376 where: bonds (distance) C4'-P energy: -163.469 bonds (distance) P-C4' energy: -179.377 flat angles C4'-P-C4' energy: -210.985 flat angles P-C4'-P energy: -129.567 tors. eta vs tors. theta energy: -272.994 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2888.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.772985 (E_RNA) where: Base-Base interactions energy: -2008.675 where: short stacking energy: -869.635 Base-Backbone interact. energy: 0.328 local terms energy: -883.425087 where: bonds (distance) C4'-P energy: -164.297 bonds (distance) P-C4' energy: -164.631 flat angles C4'-P-C4' energy: -178.468 flat angles P-C4'-P energy: -123.925 tors. eta vs tors. theta energy: -252.105 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2813.217413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.473580 (E_RNA) where: Base-Base interactions energy: -1931.302 where: short stacking energy: -827.357 Base-Backbone interact. energy: -0.126 local terms energy: -885.046350 where: bonds (distance) C4'-P energy: -144.192 bonds (distance) P-C4' energy: -164.820 flat angles C4'-P-C4' energy: -202.597 flat angles P-C4'-P energy: -113.850 tors. eta vs tors. theta energy: -259.586 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2660.233376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.233376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.158771 (E_RNA) where: Base-Base interactions energy: -1830.055 where: short stacking energy: -785.340 Base-Backbone interact. energy: -3.123 local terms energy: -829.980554 where: bonds (distance) C4'-P energy: -149.833 bonds (distance) P-C4' energy: -153.061 flat angles C4'-P-C4' energy: -191.052 flat angles P-C4'-P energy: -116.238 tors. eta vs tors. theta energy: -219.797 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2550.821508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.821508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.622641 (E_RNA) where: Base-Base interactions energy: -1730.698 where: short stacking energy: -745.495 Base-Backbone interact. energy: -5.181 local terms energy: -817.743536 where: bonds (distance) C4'-P energy: -151.808 bonds (distance) P-C4' energy: -171.124 flat angles C4'-P-C4' energy: -164.764 flat angles P-C4'-P energy: -115.891 tors. eta vs tors. theta energy: -214.155 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2400.987444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.341320 (E_RNA) where: Base-Base interactions energy: -1643.372 where: short stacking energy: -697.986 Base-Backbone interact. energy: -3.816 local terms energy: -766.153302 where: bonds (distance) C4'-P energy: -137.412 bonds (distance) P-C4' energy: -163.752 flat angles C4'-P-C4' energy: -155.235 flat angles P-C4'-P energy: -110.419 tors. eta vs tors. theta energy: -199.335 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2291.303017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.303017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.288831 (E_RNA) where: Base-Base interactions energy: -1573.811 where: short stacking energy: -671.843 Base-Backbone interact. energy: 2.489 local terms energy: -726.966968 where: bonds (distance) C4'-P energy: -137.256 bonds (distance) P-C4' energy: -142.337 flat angles C4'-P-C4' energy: -171.530 flat angles P-C4'-P energy: -99.207 tors. eta vs tors. theta energy: -176.637 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2208.356222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.644017 (E_RNA) where: Base-Base interactions energy: -1543.203 where: short stacking energy: -637.125 Base-Backbone interact. energy: -2.130 local terms energy: -668.311965 where: bonds (distance) C4'-P energy: -133.677 bonds (distance) P-C4' energy: -135.423 flat angles C4'-P-C4' energy: -155.033 flat angles P-C4'-P energy: -89.135 tors. eta vs tors. theta energy: -155.043 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2106.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.690770 (E_RNA) where: Base-Base interactions energy: -1452.152 where: short stacking energy: -581.305 Base-Backbone interact. energy: -4.154 local terms energy: -656.384164 where: bonds (distance) C4'-P energy: -126.371 bonds (distance) P-C4' energy: -132.632 flat angles C4'-P-C4' energy: -153.418 flat angles P-C4'-P energy: -96.585 tors. eta vs tors. theta energy: -147.378 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -2080.127966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.127966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.824129 (E_RNA) where: Base-Base interactions energy: -1462.787 where: short stacking energy: -589.847 Base-Backbone interact. energy: 4.545 local terms energy: -627.582680 where: bonds (distance) C4'-P energy: -119.653 bonds (distance) P-C4' energy: -134.990 flat angles C4'-P-C4' energy: -145.416 flat angles P-C4'-P energy: -89.650 tors. eta vs tors. theta energy: -137.874 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3009.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.100606 (E_RNA) where: Base-Base interactions energy: -2075.512 where: short stacking energy: -901.526 Base-Backbone interact. energy: 2.055 local terms energy: -943.643812 where: bonds (distance) C4'-P energy: -159.074 bonds (distance) P-C4' energy: -175.459 flat angles C4'-P-C4' energy: -202.865 flat angles P-C4'-P energy: -136.707 tors. eta vs tors. theta energy: -269.539 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2919.616621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.616621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.911169 (E_RNA) where: Base-Base interactions energy: -2032.766 where: short stacking energy: -866.932 Base-Backbone interact. energy: 3.649 local terms energy: -893.794321 where: bonds (distance) C4'-P energy: -165.512 bonds (distance) P-C4' energy: -166.213 flat angles C4'-P-C4' energy: -192.971 flat angles P-C4'-P energy: -113.479 tors. eta vs tors. theta energy: -255.619 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2776.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.733073 (E_RNA) where: Base-Base interactions energy: -1916.457 where: short stacking energy: -840.382 Base-Backbone interact. energy: -2.725 local terms energy: -860.550798 where: bonds (distance) C4'-P energy: -152.230 bonds (distance) P-C4' energy: -161.097 flat angles C4'-P-C4' energy: -179.954 flat angles P-C4'-P energy: -110.564 tors. eta vs tors. theta energy: -256.707 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2644.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.654311 (E_RNA) where: Base-Base interactions energy: -1786.600 where: short stacking energy: -766.352 Base-Backbone interact. energy: -2.630 local terms energy: -860.423840 where: bonds (distance) C4'-P energy: -165.644 bonds (distance) P-C4' energy: -178.642 flat angles C4'-P-C4' energy: -183.534 flat angles P-C4'-P energy: -106.420 tors. eta vs tors. theta energy: -226.183 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2515.359065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.359065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.084832 (E_RNA) where: Base-Base interactions energy: -1745.911 where: short stacking energy: -741.235 Base-Backbone interact. energy: 0.094 local terms energy: -773.267564 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -136.292 flat angles C4'-P-C4' energy: -176.346 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -215.714 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2392.106112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.106112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.185088 (E_RNA) where: Base-Base interactions energy: -1644.420 where: short stacking energy: -703.354 Base-Backbone interact. energy: -2.030 local terms energy: -756.734870 where: bonds (distance) C4'-P energy: -137.566 bonds (distance) P-C4' energy: -156.483 flat angles C4'-P-C4' energy: -177.854 flat angles P-C4'-P energy: -102.112 tors. eta vs tors. theta energy: -182.720 Dist. restrs. and SS energy: 11.079 (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: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2317.967179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.967179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.605499 (E_RNA) where: Base-Base interactions energy: -1589.860 where: short stacking energy: -660.599 Base-Backbone interact. energy: -4.117 local terms energy: -727.628508 where: bonds (distance) C4'-P energy: -143.530 bonds (distance) P-C4' energy: -149.787 flat angles C4'-P-C4' energy: -164.802 flat angles P-C4'-P energy: -109.040 tors. eta vs tors. theta energy: -160.470 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2216.105426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.105426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.091789 (E_RNA) where: Base-Base interactions energy: -1520.193 where: short stacking energy: -647.665 Base-Backbone interact. energy: -2.991 local terms energy: -696.907807 where: bonds (distance) C4'-P energy: -114.506 bonds (distance) P-C4' energy: -171.915 flat angles C4'-P-C4' energy: -147.481 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -177.131 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2058.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.322694 (E_RNA) where: Base-Base interactions energy: -1396.564 where: short stacking energy: -549.841 Base-Backbone interact. energy: -0.779 local terms energy: -666.979380 where: bonds (distance) C4'-P energy: -152.432 bonds (distance) P-C4' energy: -131.896 flat angles C4'-P-C4' energy: -148.008 flat angles P-C4'-P energy: -87.258 tors. eta vs tors. theta energy: -147.386 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1975.340555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.340555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.492916 (E_RNA) where: Base-Base interactions energy: -1348.808 where: short stacking energy: -535.251 Base-Backbone interact. energy: -2.922 local terms energy: -634.763240 where: bonds (distance) C4'-P energy: -119.756 bonds (distance) P-C4' energy: -137.822 flat angles C4'-P-C4' energy: -154.168 flat angles P-C4'-P energy: -77.213 tors. eta vs tors. theta energy: -145.804 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3019.194053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.194053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.256955 (E_RNA) where: Base-Base interactions energy: -2069.154 where: short stacking energy: -874.244 Base-Backbone interact. energy: -1.787 local terms energy: -953.316059 where: bonds (distance) C4'-P energy: -194.480 bonds (distance) P-C4' energy: -165.162 flat angles C4'-P-C4' energy: -203.225 flat angles P-C4'-P energy: -133.684 tors. eta vs tors. theta energy: -256.766 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2883.892248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.892248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.611133 (E_RNA) where: Base-Base interactions energy: -1987.336 where: short stacking energy: -832.336 Base-Backbone interact. energy: -4.060 local terms energy: -896.215174 where: bonds (distance) C4'-P energy: -156.992 bonds (distance) P-C4' energy: -168.429 flat angles C4'-P-C4' energy: -186.006 flat angles P-C4'-P energy: -126.680 tors. eta vs tors. theta energy: -258.108 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2789.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.053262 (E_RNA) where: Base-Base interactions energy: -1956.285 where: short stacking energy: -857.900 Base-Backbone interact. energy: -2.023 local terms energy: -834.744568 where: bonds (distance) C4'-P energy: -144.412 bonds (distance) P-C4' energy: -133.698 flat angles C4'-P-C4' energy: -180.362 flat angles P-C4'-P energy: -132.644 tors. eta vs tors. theta energy: -243.627 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2710.188788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.188788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.036468 (E_RNA) where: Base-Base interactions energy: -1849.998 where: short stacking energy: -799.822 Base-Backbone interact. energy: -3.046 local terms energy: -861.991937 where: bonds (distance) C4'-P energy: -164.942 bonds (distance) P-C4' energy: -137.956 flat angles C4'-P-C4' energy: -188.242 flat angles P-C4'-P energy: -120.384 tors. eta vs tors. theta energy: -250.468 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2520.332108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.332108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.711173 (E_RNA) where: Base-Base interactions energy: -1708.256 where: short stacking energy: -751.194 Base-Backbone interact. energy: 0.161 local terms energy: -814.616742 where: bonds (distance) C4'-P energy: -145.596 bonds (distance) P-C4' energy: -164.349 flat angles C4'-P-C4' energy: -172.719 flat angles P-C4'-P energy: -118.798 tors. eta vs tors. theta energy: -213.156 Dist. restrs. and SS energy: 2.379 (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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2447.691823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.691823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.657500 (E_RNA) where: Base-Base interactions energy: -1701.139 where: short stacking energy: -724.347 Base-Backbone interact. energy: -0.482 local terms energy: -755.036342 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -131.624 flat angles C4'-P-C4' energy: -177.488 flat angles P-C4'-P energy: -102.835 tors. eta vs tors. theta energy: -202.256 Dist. restrs. and SS energy: 8.966 (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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2267.032161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.700071 (E_RNA) where: Base-Base interactions energy: -1547.487 where: short stacking energy: -643.979 Base-Backbone interact. energy: -0.978 local terms energy: -722.235101 where: bonds (distance) C4'-P energy: -145.536 bonds (distance) P-C4' energy: -149.165 flat angles C4'-P-C4' energy: -157.246 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -173.549 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2176.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.594815 (E_RNA) where: Base-Base interactions energy: -1531.522 where: short stacking energy: -639.091 Base-Backbone interact. energy: -2.877 local terms energy: -648.196053 where: bonds (distance) C4'-P energy: -116.391 bonds (distance) P-C4' energy: -133.279 flat angles C4'-P-C4' energy: -128.367 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -177.869 Dist. restrs. and SS energy: 6.111 (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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2101.178172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.178172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.309791 (E_RNA) where: Base-Base interactions energy: -1459.954 where: short stacking energy: -590.945 Base-Backbone interact. energy: 1.991 local terms energy: -647.347056 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -141.290 flat angles C4'-P-C4' energy: -139.503 flat angles P-C4'-P energy: -88.073 tors. eta vs tors. theta energy: -148.285 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1981.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.563728 (E_RNA) where: Base-Base interactions energy: -1419.309 where: short stacking energy: -569.097 Base-Backbone interact. energy: 1.939 local terms energy: -579.194069 where: bonds (distance) C4'-P energy: -122.014 bonds (distance) P-C4' energy: -111.525 flat angles C4'-P-C4' energy: -146.963 flat angles P-C4'-P energy: -69.687 tors. eta vs tors. theta energy: -129.005 Dist. restrs. and SS energy: 15.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -3019.506581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.854556 (E_RNA) where: Base-Base interactions energy: -2091.617 where: short stacking energy: -890.403 Base-Backbone interact. energy: -4.883 local terms energy: -929.354608 where: bonds (distance) C4'-P energy: -155.258 bonds (distance) P-C4' energy: -163.344 flat angles C4'-P-C4' energy: -193.096 flat angles P-C4'-P energy: -139.296 tors. eta vs tors. theta energy: -278.361 Dist. restrs. and SS energy: 6.348 (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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2895.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.611436 (E_RNA) where: Base-Base interactions energy: -2006.455 where: short stacking energy: -860.406 Base-Backbone interact. energy: 2.548 local terms energy: -894.703828 where: bonds (distance) C4'-P energy: -147.339 bonds (distance) P-C4' energy: -172.260 flat angles C4'-P-C4' energy: -201.328 flat angles P-C4'-P energy: -123.378 tors. eta vs tors. theta energy: -250.399 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2815.301622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.301622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.245521 (E_RNA) where: Base-Base interactions energy: -1942.827 where: short stacking energy: -846.224 Base-Backbone interact. energy: -1.267 local terms energy: -875.151222 where: bonds (distance) C4'-P energy: -154.606 bonds (distance) P-C4' energy: -152.104 flat angles C4'-P-C4' energy: -189.681 flat angles P-C4'-P energy: -124.371 tors. eta vs tors. theta energy: -254.389 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2656.014111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.014111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.840309 (E_RNA) where: Base-Base interactions energy: -1853.302 where: short stacking energy: -773.935 Base-Backbone interact. energy: 1.499 local terms energy: -810.036841 where: bonds (distance) C4'-P energy: -144.086 bonds (distance) P-C4' energy: -159.199 flat angles C4'-P-C4' energy: -167.638 flat angles P-C4'-P energy: -110.843 tors. eta vs tors. theta energy: -228.270 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2481.553819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.553819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.704073 (E_RNA) where: Base-Base interactions energy: -1708.520 where: short stacking energy: -699.238 Base-Backbone interact. energy: 3.020 local terms energy: -789.203703 where: bonds (distance) C4'-P energy: -150.477 bonds (distance) P-C4' energy: -147.257 flat angles C4'-P-C4' energy: -183.629 flat angles P-C4'-P energy: -116.893 tors. eta vs tors. theta energy: -190.949 Dist. restrs. and SS energy: 13.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2501.062957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.062957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.812563 (E_RNA) where: Base-Base interactions energy: -1717.569 where: short stacking energy: -746.356 Base-Backbone interact. energy: 0.108 local terms energy: -787.351278 where: bonds (distance) C4'-P energy: -150.707 bonds (distance) P-C4' energy: -146.552 flat angles C4'-P-C4' energy: -170.554 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -219.705 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2286.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.683950 (E_RNA) where: Base-Base interactions energy: -1566.482 where: short stacking energy: -664.886 Base-Backbone interact. energy: 2.074 local terms energy: -727.275960 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -157.593 flat angles C4'-P-C4' energy: -161.550 flat angles P-C4'-P energy: -89.910 tors. eta vs tors. theta energy: -181.734 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2159.867470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.867470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.508950 (E_RNA) where: Base-Base interactions energy: -1506.460 where: short stacking energy: -630.455 Base-Backbone interact. energy: 2.561 local terms energy: -666.610317 where: bonds (distance) C4'-P energy: -137.509 bonds (distance) P-C4' energy: -122.984 flat angles C4'-P-C4' energy: -171.143 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -158.059 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2066.121082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.121082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.042184 (E_RNA) where: Base-Base interactions energy: -1406.136 where: short stacking energy: -582.097 Base-Backbone interact. energy: -4.447 local terms energy: -666.459792 where: bonds (distance) C4'-P energy: -133.870 bonds (distance) P-C4' energy: -135.973 flat angles C4'-P-C4' energy: -162.959 flat angles P-C4'-P energy: -87.473 tors. eta vs tors. theta energy: -146.184 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -2084.091653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.091653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.730806 (E_RNA) where: Base-Base interactions energy: -1444.326 where: short stacking energy: -602.306 Base-Backbone interact. energy: -3.788 local terms energy: -644.616692 where: bonds (distance) C4'-P energy: -101.795 bonds (distance) P-C4' energy: -142.939 flat angles C4'-P-C4' energy: -159.386 flat angles P-C4'-P energy: -91.066 tors. eta vs tors. theta energy: -149.432 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3021.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.905752 (E_RNA) where: Base-Base interactions energy: -2092.313 where: short stacking energy: -900.439 Base-Backbone interact. energy: -3.530 local terms energy: -931.063011 where: bonds (distance) C4'-P energy: -175.811 bonds (distance) P-C4' energy: -167.641 flat angles C4'-P-C4' energy: -187.328 flat angles P-C4'-P energy: -121.919 tors. eta vs tors. theta energy: -278.363 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2875.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.499141 (E_RNA) where: Base-Base interactions energy: -2001.492 where: short stacking energy: -833.808 Base-Backbone interact. energy: -1.466 local terms energy: -874.540689 where: bonds (distance) C4'-P energy: -149.665 bonds (distance) P-C4' energy: -173.790 flat angles C4'-P-C4' energy: -186.716 flat angles P-C4'-P energy: -131.178 tors. eta vs tors. theta energy: -233.192 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. 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: -2845.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.729627 (E_RNA) where: Base-Base interactions energy: -1958.528 where: short stacking energy: -862.988 Base-Backbone interact. energy: -2.370 local terms energy: -886.831274 where: bonds (distance) C4'-P energy: -144.646 bonds (distance) P-C4' energy: -158.390 flat angles C4'-P-C4' energy: -197.487 flat angles P-C4'-P energy: -137.341 tors. eta vs tors. theta energy: -248.967 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2633.017953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.017953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.636219 (E_RNA) where: Base-Base interactions energy: -1812.228 where: short stacking energy: -745.509 Base-Backbone interact. energy: -2.216 local terms energy: -823.192445 where: bonds (distance) C4'-P energy: -156.667 bonds (distance) P-C4' energy: -155.956 flat angles C4'-P-C4' energy: -178.228 flat angles P-C4'-P energy: -107.990 tors. eta vs tors. theta energy: -224.350 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2526.555935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.555935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.507961 (E_RNA) where: Base-Base interactions energy: -1720.106 where: short stacking energy: -739.370 Base-Backbone interact. energy: -1.984 local terms energy: -811.418531 where: bonds (distance) C4'-P energy: -139.077 bonds (distance) P-C4' energy: -166.686 flat angles C4'-P-C4' energy: -181.258 flat angles P-C4'-P energy: -124.048 tors. eta vs tors. theta energy: -200.351 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2440.061484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.061484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.128923 (E_RNA) where: Base-Base interactions energy: -1651.689 where: short stacking energy: -722.902 Base-Backbone interact. energy: -1.519 local terms energy: -790.920845 where: bonds (distance) C4'-P energy: -148.129 bonds (distance) P-C4' energy: -147.369 flat angles C4'-P-C4' energy: -186.024 flat angles P-C4'-P energy: -94.787 tors. eta vs tors. theta energy: -214.612 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2290.639159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.639159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.138931 (E_RNA) where: Base-Base interactions energy: -1566.749 where: short stacking energy: -638.573 Base-Backbone interact. energy: -1.535 local terms energy: -726.855901 where: bonds (distance) C4'-P energy: -149.138 bonds (distance) P-C4' energy: -155.911 flat angles C4'-P-C4' energy: -156.035 flat angles P-C4'-P energy: -100.767 tors. eta vs tors. theta energy: -165.006 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2113.342111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.342111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.754127 (E_RNA) where: Base-Base interactions energy: -1474.993 where: short stacking energy: -602.014 Base-Backbone interact. energy: -1.793 local terms energy: -643.967660 where: bonds (distance) C4'-P energy: -118.554 bonds (distance) P-C4' energy: -129.314 flat angles C4'-P-C4' energy: -153.771 flat angles P-C4'-P energy: -93.342 tors. eta vs tors. theta energy: -148.987 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2011.417919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.972291 (E_RNA) where: Base-Base interactions energy: -1402.273 where: short stacking energy: -573.384 Base-Backbone interact. energy: 2.170 local terms energy: -622.868545 where: bonds (distance) C4'-P energy: -128.604 bonds (distance) P-C4' energy: -111.892 flat angles C4'-P-C4' energy: -141.071 flat angles P-C4'-P energy: -104.938 tors. eta vs tors. theta energy: -136.364 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1999.628509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.628509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.802649 (E_RNA) where: Base-Base interactions energy: -1373.579 where: short stacking energy: -571.027 Base-Backbone interact. energy: -0.673 local terms energy: -635.551406 where: bonds (distance) C4'-P energy: -132.768 bonds (distance) P-C4' energy: -134.443 flat angles C4'-P-C4' energy: -148.891 flat angles P-C4'-P energy: -77.459 tors. eta vs tors. theta energy: -141.990 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2994.361776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.361776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.554536 (E_RNA) where: Base-Base interactions energy: -2070.006 where: short stacking energy: -896.277 Base-Backbone interact. energy: -3.501 local terms energy: -929.047960 where: bonds (distance) C4'-P energy: -155.838 bonds (distance) P-C4' energy: -180.274 flat angles C4'-P-C4' energy: -192.989 flat angles P-C4'-P energy: -128.203 tors. eta vs tors. theta energy: -271.744 Dist. restrs. and SS energy: 8.193 (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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2869.328928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.328928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.962481 (E_RNA) where: Base-Base interactions energy: -1981.792 where: short stacking energy: -852.090 Base-Backbone interact. energy: -1.174 local terms energy: -888.996824 where: bonds (distance) C4'-P energy: -151.623 bonds (distance) P-C4' energy: -166.809 flat angles C4'-P-C4' energy: -198.666 flat angles P-C4'-P energy: -123.695 tors. eta vs tors. theta energy: -248.204 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: 278 Temperature: 1.000000 Total energy: -2841.442304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.442304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.717703 (E_RNA) where: Base-Base interactions energy: -1960.705 where: short stacking energy: -847.130 Base-Backbone interact. energy: -0.233 local terms energy: -881.779906 where: bonds (distance) C4'-P energy: -162.011 bonds (distance) P-C4' energy: -159.112 flat angles C4'-P-C4' energy: -191.123 flat angles P-C4'-P energy: -109.113 tors. eta vs tors. theta energy: -260.421 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2676.502243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.502243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.467324 (E_RNA) where: Base-Base interactions energy: -1834.882 where: short stacking energy: -769.715 Base-Backbone interact. energy: 0.052 local terms energy: -842.637053 where: bonds (distance) C4'-P energy: -149.676 bonds (distance) P-C4' energy: -159.672 flat angles C4'-P-C4' energy: -182.709 flat angles P-C4'-P energy: -120.990 tors. eta vs tors. theta energy: -229.590 Dist. restrs. and SS energy: 0.965 (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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2504.000540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.000540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.348854 (E_RNA) where: Base-Base interactions energy: -1715.280 where: short stacking energy: -740.635 Base-Backbone interact. energy: 3.102 local terms energy: -799.171102 where: bonds (distance) C4'-P energy: -146.583 bonds (distance) P-C4' energy: -156.569 flat angles C4'-P-C4' energy: -174.715 flat angles P-C4'-P energy: -111.896 tors. eta vs tors. theta energy: -209.408 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2476.767212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.767212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.838541 (E_RNA) where: Base-Base interactions energy: -1665.801 where: short stacking energy: -722.385 Base-Backbone interact. energy: -2.540 local terms energy: -814.496758 where: bonds (distance) C4'-P energy: -158.597 bonds (distance) P-C4' energy: -146.447 flat angles C4'-P-C4' energy: -182.581 flat angles P-C4'-P energy: -102.024 tors. eta vs tors. theta energy: -224.848 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2274.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.330925 (E_RNA) where: Base-Base interactions energy: -1559.696 where: short stacking energy: -665.188 Base-Backbone interact. energy: -5.323 local terms energy: -714.311639 where: bonds (distance) C4'-P energy: -148.800 bonds (distance) P-C4' energy: -128.569 flat angles C4'-P-C4' energy: -169.946 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -188.719 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2158.322456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.535586 (E_RNA) where: Base-Base interactions energy: -1470.898 where: short stacking energy: -620.308 Base-Backbone interact. energy: -3.873 local terms energy: -692.764341 where: bonds (distance) C4'-P energy: -140.221 bonds (distance) P-C4' energy: -140.526 flat angles C4'-P-C4' energy: -164.959 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -157.069 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2115.101438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.101438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.148129 (E_RNA) where: Base-Base interactions energy: -1448.973 where: short stacking energy: -604.578 Base-Backbone interact. energy: 0.961 local terms energy: -673.136192 where: bonds (distance) C4'-P energy: -138.983 bonds (distance) P-C4' energy: -119.671 flat angles C4'-P-C4' energy: -154.003 flat angles P-C4'-P energy: -87.960 tors. eta vs tors. theta energy: -172.520 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1956.951244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.951244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.842466 (E_RNA) where: Base-Base interactions energy: -1327.095 where: short stacking energy: -555.025 Base-Backbone interact. energy: 7.143 local terms energy: -645.891072 where: bonds (distance) C4'-P energy: -151.195 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -131.021 flat angles P-C4'-P energy: -85.213 tors. eta vs tors. theta energy: -132.247 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -3002.333468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.333468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.101459 (E_RNA) where: Base-Base interactions energy: -2065.180 where: short stacking energy: -904.519 Base-Backbone interact. energy: -2.983 local terms energy: -941.938403 where: bonds (distance) C4'-P energy: -166.778 bonds (distance) P-C4' energy: -162.051 flat angles C4'-P-C4' energy: -212.791 flat angles P-C4'-P energy: -128.946 tors. eta vs tors. theta energy: -271.373 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2877.409829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.409829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.125915 (E_RNA) where: Base-Base interactions energy: -1994.888 where: short stacking energy: -874.507 Base-Backbone interact. energy: -0.306 local terms energy: -886.931576 where: bonds (distance) C4'-P energy: -153.486 bonds (distance) P-C4' energy: -167.767 flat angles C4'-P-C4' energy: -189.433 flat angles P-C4'-P energy: -124.745 tors. eta vs tors. theta energy: -251.501 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2797.986599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.986599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.802369 (E_RNA) where: Base-Base interactions energy: -1910.792 where: short stacking energy: -804.181 Base-Backbone interact. energy: -2.713 local terms energy: -889.296758 where: bonds (distance) C4'-P energy: -167.933 bonds (distance) P-C4' energy: -150.112 flat angles C4'-P-C4' energy: -189.213 flat angles P-C4'-P energy: -135.863 tors. eta vs tors. theta energy: -246.177 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2715.932138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.932138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.306115 (E_RNA) where: Base-Base interactions energy: -1867.976 where: short stacking energy: -794.033 Base-Backbone interact. energy: 2.472 local terms energy: -853.801885 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -154.910 flat angles C4'-P-C4' energy: -191.777 flat angles P-C4'-P energy: -119.730 tors. eta vs tors. theta energy: -244.269 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2501.452003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.452003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.584100 (E_RNA) where: Base-Base interactions energy: -1745.182 where: short stacking energy: -730.402 Base-Backbone interact. energy: -1.237 local terms energy: -766.165079 where: bonds (distance) C4'-P energy: -129.846 bonds (distance) P-C4' energy: -155.969 flat angles C4'-P-C4' energy: -163.998 flat angles P-C4'-P energy: -102.126 tors. eta vs tors. theta energy: -214.226 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2472.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.284049 (E_RNA) where: Base-Base interactions energy: -1682.960 where: short stacking energy: -695.011 Base-Backbone interact. energy: -1.955 local terms energy: -792.368931 where: bonds (distance) C4'-P energy: -151.622 bonds (distance) P-C4' energy: -147.703 flat angles C4'-P-C4' energy: -172.203 flat angles P-C4'-P energy: -108.042 tors. eta vs tors. theta energy: -212.799 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2285.153511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.153511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.098526 (E_RNA) where: Base-Base interactions energy: -1564.384 where: short stacking energy: -660.107 Base-Backbone interact. energy: -2.501 local terms energy: -722.214017 where: bonds (distance) C4'-P energy: -134.988 bonds (distance) P-C4' energy: -142.088 flat angles C4'-P-C4' energy: -164.792 flat angles P-C4'-P energy: -111.259 tors. eta vs tors. theta energy: -169.087 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2123.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.414798 (E_RNA) where: Base-Base interactions energy: -1493.961 where: short stacking energy: -611.002 Base-Backbone interact. energy: 1.655 local terms energy: -636.108769 where: bonds (distance) C4'-P energy: -127.839 bonds (distance) P-C4' energy: -126.444 flat angles C4'-P-C4' energy: -129.932 flat angles P-C4'-P energy: -99.307 tors. eta vs tors. theta energy: -152.588 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2108.885398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.885398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.694473 (E_RNA) where: Base-Base interactions energy: -1433.902 where: short stacking energy: -585.189 Base-Backbone interact. energy: 1.248 local terms energy: -682.040049 where: bonds (distance) C4'-P energy: -162.229 bonds (distance) P-C4' energy: -147.408 flat angles C4'-P-C4' energy: -145.447 flat angles P-C4'-P energy: -82.341 tors. eta vs tors. theta energy: -144.616 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1960.817934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.817934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.401875 (E_RNA) where: Base-Base interactions energy: -1355.684 where: short stacking energy: -581.877 Base-Backbone interact. energy: 2.906 local terms energy: -628.623412 where: bonds (distance) C4'-P energy: -124.896 bonds (distance) P-C4' energy: -119.490 flat angles C4'-P-C4' energy: -153.062 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -141.340 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -3024.603081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.603081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.564735 (E_RNA) where: Base-Base interactions energy: -2063.856 where: short stacking energy: -910.801 Base-Backbone interact. energy: -2.321 local terms energy: -963.388002 where: bonds (distance) C4'-P energy: -173.494 bonds (distance) P-C4' energy: -172.842 flat angles C4'-P-C4' energy: -205.363 flat angles P-C4'-P energy: -133.417 tors. eta vs tors. theta energy: -278.272 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2894.139226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.139226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.177901 (E_RNA) where: Base-Base interactions energy: -1964.233 where: short stacking energy: -853.348 Base-Backbone interact. energy: -2.519 local terms energy: -932.424963 where: bonds (distance) C4'-P energy: -159.332 bonds (distance) P-C4' energy: -175.875 flat angles C4'-P-C4' energy: -187.089 flat angles P-C4'-P energy: -145.819 tors. eta vs tors. theta energy: -264.309 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2803.965909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.965909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.683272 (E_RNA) where: Base-Base interactions energy: -1946.621 where: short stacking energy: -831.771 Base-Backbone interact. energy: -2.775 local terms energy: -857.287575 where: bonds (distance) C4'-P energy: -167.046 bonds (distance) P-C4' energy: -144.895 flat angles C4'-P-C4' energy: -165.784 flat angles P-C4'-P energy: -132.055 tors. eta vs tors. theta energy: -247.507 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2707.111407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.111407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.787512 (E_RNA) where: Base-Base interactions energy: -1861.218 where: short stacking energy: -796.139 Base-Backbone interact. energy: -0.831 local terms energy: -847.738792 where: bonds (distance) C4'-P energy: -166.239 bonds (distance) P-C4' energy: -148.866 flat angles C4'-P-C4' energy: -180.770 flat angles P-C4'-P energy: -109.787 tors. eta vs tors. theta energy: -242.077 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2576.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.570508 (E_RNA) where: Base-Base interactions energy: -1786.995 where: short stacking energy: -749.223 Base-Backbone interact. energy: 0.914 local terms energy: -795.488931 where: bonds (distance) C4'-P energy: -152.840 bonds (distance) P-C4' energy: -140.256 flat angles C4'-P-C4' energy: -180.470 flat angles P-C4'-P energy: -106.751 tors. eta vs tors. theta energy: -215.172 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2392.090616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.090616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.470946 (E_RNA) where: Base-Base interactions energy: -1652.104 where: short stacking energy: -723.894 Base-Backbone interact. energy: -1.918 local terms energy: -741.449451 where: bonds (distance) C4'-P energy: -125.189 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -163.371 flat angles P-C4'-P energy: -107.655 tors. eta vs tors. theta energy: -204.610 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2250.062498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.062498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.101291 (E_RNA) where: Base-Base interactions energy: -1579.361 where: short stacking energy: -625.619 Base-Backbone interact. energy: -2.137 local terms energy: -673.604089 where: bonds (distance) C4'-P energy: -135.265 bonds (distance) P-C4' energy: -152.318 flat angles C4'-P-C4' energy: -146.920 flat angles P-C4'-P energy: -94.500 tors. eta vs tors. theta energy: -144.601 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2188.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.240670 (E_RNA) where: Base-Base interactions energy: -1490.862 where: short stacking energy: -590.917 Base-Backbone interact. energy: -0.894 local terms energy: -702.484770 where: bonds (distance) C4'-P energy: -131.256 bonds (distance) P-C4' energy: -134.789 flat angles C4'-P-C4' energy: -160.746 flat angles P-C4'-P energy: -113.598 tors. eta vs tors. theta energy: -162.095 Dist. restrs. and SS energy: 5.671 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2111.226561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.226561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.524545 (E_RNA) where: Base-Base interactions energy: -1446.261 where: short stacking energy: -567.167 Base-Backbone interact. energy: 4.106 local terms energy: -676.370201 where: bonds (distance) C4'-P energy: -113.827 bonds (distance) P-C4' energy: -155.549 flat angles C4'-P-C4' energy: -147.801 flat angles P-C4'-P energy: -99.853 tors. eta vs tors. theta energy: -159.340 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1981.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.953302 (E_RNA) where: Base-Base interactions energy: -1384.202 where: short stacking energy: -554.318 Base-Backbone interact. energy: -2.136 local terms energy: -604.615300 where: bonds (distance) C4'-P energy: -122.072 bonds (distance) P-C4' energy: -141.744 flat angles C4'-P-C4' energy: -120.800 flat angles P-C4'-P energy: -82.867 tors. eta vs tors. theta energy: -137.133 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -3024.599016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.599016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.504983 (E_RNA) where: Base-Base interactions energy: -2091.463 where: short stacking energy: -907.285 Base-Backbone interact. energy: -3.720 local terms energy: -934.322077 where: bonds (distance) C4'-P energy: -153.787 bonds (distance) P-C4' energy: -161.317 flat angles C4'-P-C4' energy: -209.588 flat angles P-C4'-P energy: -139.102 tors. eta vs tors. theta energy: -270.528 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2893.419963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.419963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.898590 (E_RNA) where: Base-Base interactions energy: -1961.052 where: short stacking energy: -854.821 Base-Backbone interact. energy: 0.068 local terms energy: -935.913939 where: bonds (distance) C4'-P energy: -169.843 bonds (distance) P-C4' energy: -177.466 flat angles C4'-P-C4' energy: -198.459 flat angles P-C4'-P energy: -141.732 tors. eta vs tors. theta energy: -248.414 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2835.667841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.667841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.926821 (E_RNA) where: Base-Base interactions energy: -1965.857 where: short stacking energy: -827.686 Base-Backbone interact. energy: 0.392 local terms energy: -873.462296 where: bonds (distance) C4'-P energy: -166.644 bonds (distance) P-C4' energy: -163.289 flat angles C4'-P-C4' energy: -176.281 flat angles P-C4'-P energy: -128.977 tors. eta vs tors. theta energy: -238.272 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2697.757565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.757565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.658341 (E_RNA) where: Base-Base interactions energy: -1855.800 where: short stacking energy: -789.696 Base-Backbone interact. energy: -1.633 local terms energy: -844.225011 where: bonds (distance) C4'-P energy: -169.511 bonds (distance) P-C4' energy: -166.434 flat angles C4'-P-C4' energy: -154.834 flat angles P-C4'-P energy: -114.692 tors. eta vs tors. theta energy: -238.755 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2543.426950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.426950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.673286 (E_RNA) where: Base-Base interactions energy: -1739.668 where: short stacking energy: -716.528 Base-Backbone interact. energy: -2.040 local terms energy: -808.964805 where: bonds (distance) C4'-P energy: -149.230 bonds (distance) P-C4' energy: -155.502 flat angles C4'-P-C4' energy: -179.864 flat angles P-C4'-P energy: -114.142 tors. eta vs tors. theta energy: -210.226 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2456.279217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.279217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.876303 (E_RNA) where: Base-Base interactions energy: -1683.753 where: short stacking energy: -720.658 Base-Backbone interact. energy: -1.108 local terms energy: -774.015180 where: bonds (distance) C4'-P energy: -157.095 bonds (distance) P-C4' energy: -141.561 flat angles C4'-P-C4' energy: -167.398 flat angles P-C4'-P energy: -101.663 tors. eta vs tors. theta energy: -206.300 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2274.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.623712 (E_RNA) where: Base-Base interactions energy: -1541.798 where: short stacking energy: -639.252 Base-Backbone interact. energy: -3.412 local terms energy: -733.413788 where: bonds (distance) C4'-P energy: -153.427 bonds (distance) P-C4' energy: -143.616 flat angles C4'-P-C4' energy: -162.493 flat angles P-C4'-P energy: -83.950 tors. eta vs tors. theta energy: -189.928 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2180.871657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.871657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.285467 (E_RNA) where: Base-Base interactions energy: -1528.930 where: short stacking energy: -628.041 Base-Backbone interact. energy: -0.013 local terms energy: -660.342225 where: bonds (distance) C4'-P energy: -120.923 bonds (distance) P-C4' energy: -126.179 flat angles C4'-P-C4' energy: -150.024 flat angles P-C4'-P energy: -95.736 tors. eta vs tors. theta energy: -167.480 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2017.220516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.220516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.040563 (E_RNA) where: Base-Base interactions energy: -1410.794 where: short stacking energy: -581.083 Base-Backbone interact. energy: 0.184 local terms energy: -618.430387 where: bonds (distance) C4'-P energy: -114.908 bonds (distance) P-C4' energy: -131.462 flat angles C4'-P-C4' energy: -147.102 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -146.739 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1932.541496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.541496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.034873 (E_RNA) where: Base-Base interactions energy: -1329.463 where: short stacking energy: -533.666 Base-Backbone interact. energy: -0.110 local terms energy: -616.462348 where: bonds (distance) C4'-P energy: -104.410 bonds (distance) P-C4' energy: -134.714 flat angles C4'-P-C4' energy: -151.526 flat angles P-C4'-P energy: -80.939 tors. eta vs tors. theta energy: -144.873 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -3004.583961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.583961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.029016 (E_RNA) where: Base-Base interactions energy: -2072.028 where: short stacking energy: -910.667 Base-Backbone interact. energy: -0.428 local terms energy: -936.573237 where: bonds (distance) C4'-P energy: -168.506 bonds (distance) P-C4' energy: -177.494 flat angles C4'-P-C4' energy: -192.859 flat angles P-C4'-P energy: -119.275 tors. eta vs tors. theta energy: -278.438 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2856.055729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.055729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.925353 (E_RNA) where: Base-Base interactions energy: -1965.416 where: short stacking energy: -874.064 Base-Backbone interact. energy: -0.579 local terms energy: -891.930166 where: bonds (distance) C4'-P energy: -162.992 bonds (distance) P-C4' energy: -171.662 flat angles C4'-P-C4' energy: -182.583 flat angles P-C4'-P energy: -127.755 tors. eta vs tors. theta energy: -246.939 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2800.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.302915 (E_RNA) where: Base-Base interactions energy: -1923.937 where: short stacking energy: -790.728 Base-Backbone interact. energy: -3.963 local terms energy: -876.402408 where: bonds (distance) C4'-P energy: -165.735 bonds (distance) P-C4' energy: -155.694 flat angles C4'-P-C4' energy: -185.796 flat angles P-C4'-P energy: -124.409 tors. eta vs tors. theta energy: -244.769 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2698.960952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.960952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.196817 (E_RNA) where: Base-Base interactions energy: -1866.616 where: short stacking energy: -799.514 Base-Backbone interact. energy: -3.261 local terms energy: -830.319002 where: bonds (distance) C4'-P energy: -152.538 bonds (distance) P-C4' energy: -143.891 flat angles C4'-P-C4' energy: -180.036 flat angles P-C4'-P energy: -119.893 tors. eta vs tors. theta energy: -233.960 Dist. restrs. and SS energy: 1.236 (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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2571.509069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.509069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.417445 (E_RNA) where: Base-Base interactions energy: -1765.380 where: short stacking energy: -772.459 Base-Backbone interact. energy: -1.588 local terms energy: -816.449664 where: bonds (distance) C4'-P energy: -141.846 bonds (distance) P-C4' energy: -148.540 flat angles C4'-P-C4' energy: -194.661 flat angles P-C4'-P energy: -112.894 tors. eta vs tors. theta energy: -218.509 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2463.447754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.447754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.047664 (E_RNA) where: Base-Base interactions energy: -1685.939 where: short stacking energy: -721.355 Base-Backbone interact. energy: 5.521 local terms energy: -786.630345 where: bonds (distance) C4'-P energy: -149.607 bonds (distance) P-C4' energy: -133.100 flat angles C4'-P-C4' energy: -182.182 flat angles P-C4'-P energy: -121.598 tors. eta vs tors. theta energy: -200.143 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2305.219506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.219506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.570156 (E_RNA) where: Base-Base interactions energy: -1554.902 where: short stacking energy: -665.096 Base-Backbone interact. energy: 0.164 local terms energy: -755.831610 where: bonds (distance) C4'-P energy: -157.057 bonds (distance) P-C4' energy: -162.947 flat angles C4'-P-C4' energy: -159.132 flat angles P-C4'-P energy: -78.753 tors. eta vs tors. theta energy: -197.943 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2160.276294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.276294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.684047 (E_RNA) where: Base-Base interactions energy: -1482.437 where: short stacking energy: -606.235 Base-Backbone interact. energy: 2.990 local terms energy: -685.237173 where: bonds (distance) C4'-P energy: -126.938 bonds (distance) P-C4' energy: -136.207 flat angles C4'-P-C4' energy: -156.593 flat angles P-C4'-P energy: -105.674 tors. eta vs tors. theta energy: -159.825 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2086.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.690137 (E_RNA) where: Base-Base interactions energy: -1410.323 where: short stacking energy: -607.620 Base-Backbone interact. energy: -1.935 local terms energy: -685.432340 where: bonds (distance) C4'-P energy: -133.923 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -154.822 flat angles P-C4'-P energy: -100.013 tors. eta vs tors. theta energy: -162.788 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1970.206693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.206693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.950860 (E_RNA) where: Base-Base interactions energy: -1405.844 where: short stacking energy: -594.688 Base-Backbone interact. energy: 0.896 local terms energy: -578.002686 where: bonds (distance) C4'-P energy: -95.927 bonds (distance) P-C4' energy: -121.877 flat angles C4'-P-C4' energy: -128.876 flat angles P-C4'-P energy: -86.343 tors. eta vs tors. theta energy: -144.980 Dist. restrs. and SS energy: 12.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2992.229952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.229952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.595249 (E_RNA) where: Base-Base interactions energy: -2036.498 where: short stacking energy: -882.676 Base-Backbone interact. energy: 3.677 local terms energy: -963.774188 where: bonds (distance) C4'-P energy: -171.200 bonds (distance) P-C4' energy: -177.694 flat angles C4'-P-C4' energy: -202.980 flat angles P-C4'-P energy: -139.841 tors. eta vs tors. theta energy: -272.059 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2912.757569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.757569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.338723 (E_RNA) where: Base-Base interactions energy: -1998.099 where: short stacking energy: -890.569 Base-Backbone interact. energy: -0.289 local terms energy: -916.950502 where: bonds (distance) C4'-P energy: -167.744 bonds (distance) P-C4' energy: -165.415 flat angles C4'-P-C4' energy: -188.629 flat angles P-C4'-P energy: -130.249 tors. eta vs tors. theta energy: -264.915 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2776.443048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.443048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.931731 (E_RNA) where: Base-Base interactions energy: -1933.472 where: short stacking energy: -840.363 Base-Backbone interact. energy: -2.270 local terms energy: -844.190017 where: bonds (distance) C4'-P energy: -148.770 bonds (distance) P-C4' energy: -145.206 flat angles C4'-P-C4' energy: -183.788 flat angles P-C4'-P energy: -118.320 tors. eta vs tors. theta energy: -248.106 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2697.784245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.784245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.353845 (E_RNA) where: Base-Base interactions energy: -1810.980 where: short stacking energy: -766.978 Base-Backbone interact. energy: -2.546 local terms energy: -885.827130 where: bonds (distance) C4'-P energy: -169.649 bonds (distance) P-C4' energy: -174.842 flat angles C4'-P-C4' energy: -185.130 flat angles P-C4'-P energy: -120.929 tors. eta vs tors. theta energy: -235.278 Dist. restrs. and SS energy: 1.570 (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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2515.475887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.475887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.071283 (E_RNA) where: Base-Base interactions energy: -1761.234 where: short stacking energy: -727.457 Base-Backbone interact. energy: -1.484 local terms energy: -757.353435 where: bonds (distance) C4'-P energy: -144.518 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -170.382 flat angles P-C4'-P energy: -111.303 tors. eta vs tors. theta energy: -195.357 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2439.624694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.624694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.460032 (E_RNA) where: Base-Base interactions energy: -1699.361 where: short stacking energy: -719.591 Base-Backbone interact. energy: 7.546 local terms energy: -754.645795 where: bonds (distance) C4'-P energy: -151.275 bonds (distance) P-C4' energy: -138.572 flat angles C4'-P-C4' energy: -151.118 flat angles P-C4'-P energy: -97.336 tors. eta vs tors. theta energy: -216.344 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2316.501222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.501222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.222267 (E_RNA) where: Base-Base interactions energy: -1605.385 where: short stacking energy: -693.659 Base-Backbone interact. energy: 9.244 local terms energy: -726.081594 where: bonds (distance) C4'-P energy: -131.264 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -157.901 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -203.494 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2138.991407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.991407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.129270 (E_RNA) where: Base-Base interactions energy: -1492.984 where: short stacking energy: -595.165 Base-Backbone interact. energy: -1.865 local terms energy: -650.279852 where: bonds (distance) C4'-P energy: -138.466 bonds (distance) P-C4' energy: -128.653 flat angles C4'-P-C4' energy: -127.803 flat angles P-C4'-P energy: -99.558 tors. eta vs tors. theta energy: -155.800 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2076.490087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.490087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.883364 (E_RNA) where: Base-Base interactions energy: -1457.319 where: short stacking energy: -561.950 Base-Backbone interact. energy: -3.344 local terms energy: -630.220097 where: bonds (distance) C4'-P energy: -126.765 bonds (distance) P-C4' energy: -150.308 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -135.127 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1983.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.196773 (E_RNA) where: Base-Base interactions energy: -1388.852 where: short stacking energy: -562.407 Base-Backbone interact. energy: 2.944 local terms energy: -605.288175 where: bonds (distance) C4'-P energy: -122.431 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -131.402 flat angles P-C4'-P energy: -81.199 tors. eta vs tors. theta energy: -135.038 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2995.640515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.976672 (E_RNA) where: Base-Base interactions energy: -2059.000 where: short stacking energy: -908.983 Base-Backbone interact. energy: -2.321 local terms energy: -940.655081 where: bonds (distance) C4'-P energy: -175.778 bonds (distance) P-C4' energy: -162.744 flat angles C4'-P-C4' energy: -192.629 flat angles P-C4'-P energy: -138.274 tors. eta vs tors. theta energy: -271.231 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2898.482516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.482516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.813154 (E_RNA) where: Base-Base interactions energy: -1975.739 where: short stacking energy: -867.342 Base-Backbone interact. energy: -3.991 local terms energy: -921.083311 where: bonds (distance) C4'-P energy: -161.507 bonds (distance) P-C4' energy: -169.096 flat angles C4'-P-C4' energy: -201.989 flat angles P-C4'-P energy: -127.456 tors. eta vs tors. theta energy: -261.035 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2810.212928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.212928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.536711 (E_RNA) where: Base-Base interactions energy: -1938.224 where: short stacking energy: -814.475 Base-Backbone interact. energy: -3.252 local terms energy: -871.061069 where: bonds (distance) C4'-P energy: -162.711 bonds (distance) P-C4' energy: -167.167 flat angles C4'-P-C4' energy: -179.131 flat angles P-C4'-P energy: -123.188 tors. eta vs tors. theta energy: -238.865 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2657.381977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.381977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.876997 (E_RNA) where: Base-Base interactions energy: -1830.030 where: short stacking energy: -779.515 Base-Backbone interact. energy: -1.915 local terms energy: -832.932208 where: bonds (distance) C4'-P energy: -135.063 bonds (distance) P-C4' energy: -158.745 flat angles C4'-P-C4' energy: -184.207 flat angles P-C4'-P energy: -122.397 tors. eta vs tors. theta energy: -232.520 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2554.040664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.040664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.017686 (E_RNA) where: Base-Base interactions energy: -1744.500 where: short stacking energy: -732.587 Base-Backbone interact. energy: -1.758 local terms energy: -810.759700 where: bonds (distance) C4'-P energy: -130.278 bonds (distance) P-C4' energy: -151.770 flat angles C4'-P-C4' energy: -195.037 flat angles P-C4'-P energy: -123.778 tors. eta vs tors. theta energy: -209.895 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2431.255133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.177928 (E_RNA) where: Base-Base interactions energy: -1679.254 where: short stacking energy: -696.111 Base-Backbone interact. energy: -1.435 local terms energy: -756.489691 where: bonds (distance) C4'-P energy: -122.584 bonds (distance) P-C4' energy: -167.527 flat angles C4'-P-C4' energy: -171.599 flat angles P-C4'-P energy: -102.795 tors. eta vs tors. theta energy: -191.985 Dist. restrs. and SS energy: 5.923 (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: 284 Temperature: 1.200000 Total energy: -2320.465982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.465982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.540503 (E_RNA) where: Base-Base interactions energy: -1562.900 where: short stacking energy: -650.711 Base-Backbone interact. energy: -2.141 local terms energy: -758.499838 where: bonds (distance) C4'-P energy: -149.383 bonds (distance) P-C4' energy: -145.359 flat angles C4'-P-C4' energy: -165.968 flat angles P-C4'-P energy: -107.797 tors. eta vs tors. theta energy: -189.993 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2204.867074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.867074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.597551 (E_RNA) where: Base-Base interactions energy: -1518.674 where: short stacking energy: -644.039 Base-Backbone interact. energy: -2.952 local terms energy: -687.971248 where: bonds (distance) C4'-P energy: -151.318 bonds (distance) P-C4' energy: -135.365 flat angles C4'-P-C4' energy: -148.477 flat angles P-C4'-P energy: -89.948 tors. eta vs tors. theta energy: -162.864 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1995.452822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.452822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.653086 (E_RNA) where: Base-Base interactions energy: -1397.261 where: short stacking energy: -591.690 Base-Backbone interact. energy: 1.719 local terms energy: -621.111219 where: bonds (distance) C4'-P energy: -92.197 bonds (distance) P-C4' energy: -120.641 flat angles C4'-P-C4' energy: -151.945 flat angles P-C4'-P energy: -96.086 tors. eta vs tors. theta energy: -160.242 Dist. restrs. and SS energy: 21.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -2035.324293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.324293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.494654 (E_RNA) where: Base-Base interactions energy: -1400.659 where: short stacking energy: -560.185 Base-Backbone interact. energy: 5.346 local terms energy: -651.181678 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -136.444 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -104.751 tors. eta vs tors. theta energy: -148.789 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2979.623157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.623157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.128552 (E_RNA) where: Base-Base interactions energy: -2044.852 where: short stacking energy: -867.915 Base-Backbone interact. energy: -2.740 local terms energy: -938.536950 where: bonds (distance) C4'-P energy: -169.911 bonds (distance) P-C4' energy: -158.267 flat angles C4'-P-C4' energy: -201.612 flat angles P-C4'-P energy: -136.811 tors. eta vs tors. theta energy: -271.936 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2879.979733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.979733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.986982 (E_RNA) where: Base-Base interactions energy: -1975.534 where: short stacking energy: -863.079 Base-Backbone interact. energy: -1.375 local terms energy: -905.077712 where: bonds (distance) C4'-P energy: -154.053 bonds (distance) P-C4' energy: -175.716 flat angles C4'-P-C4' energy: -194.444 flat angles P-C4'-P energy: -126.936 tors. eta vs tors. theta energy: -253.929 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2814.838182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.838182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.609494 (E_RNA) where: Base-Base interactions energy: -1934.026 where: short stacking energy: -813.764 Base-Backbone interact. energy: -2.727 local terms energy: -883.857005 where: bonds (distance) C4'-P energy: -163.645 bonds (distance) P-C4' energy: -166.924 flat angles C4'-P-C4' energy: -174.153 flat angles P-C4'-P energy: -127.958 tors. eta vs tors. theta energy: -251.177 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2616.289676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.289676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.698540 (E_RNA) where: Base-Base interactions energy: -1793.929 where: short stacking energy: -779.117 Base-Backbone interact. energy: -4.462 local terms energy: -820.307166 where: bonds (distance) C4'-P energy: -146.773 bonds (distance) P-C4' energy: -154.157 flat angles C4'-P-C4' energy: -173.638 flat angles P-C4'-P energy: -117.112 tors. eta vs tors. theta energy: -228.627 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2578.608956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.608956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.318635 (E_RNA) where: Base-Base interactions energy: -1776.862 where: short stacking energy: -749.727 Base-Backbone interact. energy: -1.645 local terms energy: -803.811504 where: bonds (distance) C4'-P energy: -133.119 bonds (distance) P-C4' energy: -160.487 flat angles C4'-P-C4' energy: -172.425 flat angles P-C4'-P energy: -116.687 tors. eta vs tors. theta energy: -221.093 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2476.091061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.091061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.520330 (E_RNA) where: Base-Base interactions energy: -1680.341 where: short stacking energy: -687.765 Base-Backbone interact. energy: -1.853 local terms energy: -802.325899 where: bonds (distance) C4'-P energy: -160.127 bonds (distance) P-C4' energy: -151.151 flat angles C4'-P-C4' energy: -165.656 flat angles P-C4'-P energy: -119.499 tors. eta vs tors. theta energy: -205.893 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2258.553740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.553740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.188036 (E_RNA) where: Base-Base interactions energy: -1575.188 where: short stacking energy: -656.794 Base-Backbone interact. energy: -2.661 local terms energy: -685.339536 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -145.706 flat angles P-C4'-P energy: -90.760 tors. eta vs tors. theta energy: -175.886 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2170.816950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.816950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.288919 (E_RNA) where: Base-Base interactions energy: -1490.999 where: short stacking energy: -609.834 Base-Backbone interact. energy: 5.872 local terms energy: -688.161371 where: bonds (distance) C4'-P energy: -132.701 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -152.223 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -161.748 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2011.190545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.190545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.425488 (E_RNA) where: Base-Base interactions energy: -1395.944 where: short stacking energy: -573.215 Base-Backbone interact. energy: 0.922 local terms energy: -632.403055 where: bonds (distance) C4'-P energy: -131.193 bonds (distance) P-C4' energy: -115.367 flat angles C4'-P-C4' energy: -141.602 flat angles P-C4'-P energy: -93.689 tors. eta vs tors. theta energy: -150.552 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -2036.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.012898 (E_RNA) where: Base-Base interactions energy: -1391.708 where: short stacking energy: -549.339 Base-Backbone interact. energy: 5.019 local terms energy: -656.323267 where: bonds (distance) C4'-P energy: -130.202 bonds (distance) P-C4' energy: -131.820 flat angles C4'-P-C4' energy: -157.185 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -153.567 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2986.165126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.165126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.147499 (E_RNA) where: Base-Base interactions energy: -2053.200 where: short stacking energy: -914.392 Base-Backbone interact. energy: -1.068 local terms energy: -937.878849 where: bonds (distance) C4'-P energy: -173.802 bonds (distance) P-C4' energy: -179.947 flat angles C4'-P-C4' energy: -191.433 flat angles P-C4'-P energy: -121.814 tors. eta vs tors. theta energy: -270.882 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2868.844885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.844885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.440252 (E_RNA) where: Base-Base interactions energy: -1977.632 where: short stacking energy: -840.153 Base-Backbone interact. energy: -0.984 local terms energy: -896.824087 where: bonds (distance) C4'-P energy: -156.683 bonds (distance) P-C4' energy: -169.503 flat angles C4'-P-C4' energy: -200.650 flat angles P-C4'-P energy: -112.891 tors. eta vs tors. theta energy: -257.098 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2783.407044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.407044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.723031 (E_RNA) where: Base-Base interactions energy: -1914.830 where: short stacking energy: -795.109 Base-Backbone interact. energy: -3.694 local terms energy: -868.199065 where: bonds (distance) C4'-P energy: -156.382 bonds (distance) P-C4' energy: -170.317 flat angles C4'-P-C4' energy: -186.120 flat angles P-C4'-P energy: -126.158 tors. eta vs tors. theta energy: -229.222 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2655.963007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.963007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.604327 (E_RNA) where: Base-Base interactions energy: -1824.137 where: short stacking energy: -764.878 Base-Backbone interact. energy: -3.637 local terms energy: -836.830609 where: bonds (distance) C4'-P energy: -147.259 bonds (distance) P-C4' energy: -170.045 flat angles C4'-P-C4' energy: -184.486 flat angles P-C4'-P energy: -112.629 tors. eta vs tors. theta energy: -222.412 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2532.092882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.092882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.053206 (E_RNA) where: Base-Base interactions energy: -1744.290 where: short stacking energy: -713.088 Base-Backbone interact. energy: -1.858 local terms energy: -792.904998 where: bonds (distance) C4'-P energy: -146.980 bonds (distance) P-C4' energy: -171.628 flat angles C4'-P-C4' energy: -168.219 flat angles P-C4'-P energy: -104.271 tors. eta vs tors. theta energy: -201.807 Dist. restrs. and SS energy: 6.960 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2456.819663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.819663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.011933 (E_RNA) where: Base-Base interactions energy: -1672.209 where: short stacking energy: -691.145 Base-Backbone interact. energy: -0.134 local terms energy: -786.668886 where: bonds (distance) C4'-P energy: -143.056 bonds (distance) P-C4' energy: -165.174 flat angles C4'-P-C4' energy: -163.348 flat angles P-C4'-P energy: -110.212 tors. eta vs tors. theta energy: -204.879 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2260.443874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.443874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.807679 (E_RNA) where: Base-Base interactions energy: -1536.536 where: short stacking energy: -643.437 Base-Backbone interact. energy: -1.117 local terms energy: -725.154579 where: bonds (distance) C4'-P energy: -140.747 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -157.894 flat angles P-C4'-P energy: -126.024 tors. eta vs tors. theta energy: -166.726 Dist. restrs. and SS energy: 2.364 (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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2201.033110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.033110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.626266 (E_RNA) where: Base-Base interactions energy: -1526.649 where: short stacking energy: -651.668 Base-Backbone interact. energy: -0.401 local terms energy: -680.576923 where: bonds (distance) C4'-P energy: -124.548 bonds (distance) P-C4' energy: -132.385 flat angles C4'-P-C4' energy: -169.286 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -155.401 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2036.031032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.787447 (E_RNA) where: Base-Base interactions energy: -1383.635 where: short stacking energy: -571.812 Base-Backbone interact. energy: -3.051 local terms energy: -658.101891 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -155.746 flat angles P-C4'-P energy: -89.270 tors. eta vs tors. theta energy: -153.700 Dist. restrs. and SS energy: 8.756 (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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1975.687403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.687403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.482559 (E_RNA) where: Base-Base interactions energy: -1367.561 where: short stacking energy: -544.839 Base-Backbone interact. energy: 1.259 local terms energy: -620.181002 where: bonds (distance) C4'-P energy: -138.703 bonds (distance) P-C4' energy: -134.025 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -81.671 tors. eta vs tors. theta energy: -129.713 Dist. restrs. and SS energy: 10.795 (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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2983.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.126410 (E_RNA) where: Base-Base interactions energy: -2038.452 where: short stacking energy: -891.089 Base-Backbone interact. energy: -0.663 local terms energy: -950.011045 where: bonds (distance) C4'-P energy: -178.973 bonds (distance) P-C4' energy: -166.333 flat angles C4'-P-C4' energy: -203.281 flat angles P-C4'-P energy: -135.348 tors. eta vs tors. theta energy: -266.075 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2848.392011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.392011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.990973 (E_RNA) where: Base-Base interactions energy: -1964.702 where: short stacking energy: -844.278 Base-Backbone interact. energy: 2.793 local terms energy: -892.082061 where: bonds (distance) C4'-P energy: -161.108 bonds (distance) P-C4' energy: -164.515 flat angles C4'-P-C4' energy: -191.144 flat angles P-C4'-P energy: -128.305 tors. eta vs tors. theta energy: -247.011 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2773.584635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.584635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.228964 (E_RNA) where: Base-Base interactions energy: -1906.233 where: short stacking energy: -798.312 Base-Backbone interact. energy: -1.315 local terms energy: -869.681634 where: bonds (distance) C4'-P energy: -158.826 bonds (distance) P-C4' energy: -162.809 flat angles C4'-P-C4' energy: -185.265 flat angles P-C4'-P energy: -120.523 tors. eta vs tors. theta energy: -242.259 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2641.987981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.987981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.970709 (E_RNA) where: Base-Base interactions energy: -1793.843 where: short stacking energy: -758.533 Base-Backbone interact. energy: -2.498 local terms energy: -849.629583 where: bonds (distance) C4'-P energy: -160.915 bonds (distance) P-C4' energy: -159.093 flat angles C4'-P-C4' energy: -190.768 flat angles P-C4'-P energy: -106.248 tors. eta vs tors. theta energy: -232.605 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2553.055669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.055669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.020915 (E_RNA) where: Base-Base interactions energy: -1766.354 where: short stacking energy: -745.205 Base-Backbone interact. energy: -2.798 local terms energy: -791.869203 where: bonds (distance) C4'-P energy: -146.855 bonds (distance) P-C4' energy: -149.893 flat angles C4'-P-C4' energy: -167.308 flat angles P-C4'-P energy: -115.295 tors. eta vs tors. theta energy: -212.519 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2422.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.249976 (E_RNA) where: Base-Base interactions energy: -1654.265 where: short stacking energy: -701.394 Base-Backbone interact. energy: -3.875 local terms energy: -768.110021 where: bonds (distance) C4'-P energy: -143.790 bonds (distance) P-C4' energy: -135.128 flat angles C4'-P-C4' energy: -170.339 flat angles P-C4'-P energy: -106.738 tors. eta vs tors. theta energy: -212.115 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2245.285580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.285580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.361991 (E_RNA) where: Base-Base interactions energy: -1579.646 where: short stacking energy: -656.455 Base-Backbone interact. energy: 1.659 local terms energy: -671.375003 where: bonds (distance) C4'-P energy: -120.146 bonds (distance) P-C4' energy: -135.224 flat angles C4'-P-C4' energy: -152.514 flat angles P-C4'-P energy: -102.182 tors. eta vs tors. theta energy: -161.309 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2263.198708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.198708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.885280 (E_RNA) where: Base-Base interactions energy: -1551.269 where: short stacking energy: -639.597 Base-Backbone interact. energy: -2.284 local terms energy: -714.331950 where: bonds (distance) C4'-P energy: -138.034 bonds (distance) P-C4' energy: -125.264 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -111.987 tors. eta vs tors. theta energy: -176.730 Dist. restrs. and SS energy: 4.687 (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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2097.146932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.146932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.839573 (E_RNA) where: Base-Base interactions energy: -1432.283 where: short stacking energy: -567.456 Base-Backbone interact. energy: -2.204 local terms energy: -674.352668 where: bonds (distance) C4'-P energy: -141.831 bonds (distance) P-C4' energy: -156.367 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -88.602 tors. eta vs tors. theta energy: -149.317 Dist. restrs. and SS energy: 11.693 (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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2003.099828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.099828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.382625 (E_RNA) where: Base-Base interactions energy: -1387.763 where: short stacking energy: -568.576 Base-Backbone interact. energy: -2.082 local terms energy: -620.538096 where: bonds (distance) C4'-P energy: -129.638 bonds (distance) P-C4' energy: -116.512 flat angles C4'-P-C4' energy: -152.275 flat angles P-C4'-P energy: -89.902 tors. eta vs tors. theta energy: -132.212 Dist. restrs. and SS energy: 7.283 (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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2935.770531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.770531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.101157 (E_RNA) where: Base-Base interactions energy: -2027.267 where: short stacking energy: -882.254 Base-Backbone interact. energy: -0.940 local terms energy: -911.894079 where: bonds (distance) C4'-P energy: -170.538 bonds (distance) P-C4' energy: -161.554 flat angles C4'-P-C4' energy: -198.454 flat angles P-C4'-P energy: -123.257 tors. eta vs tors. theta energy: -258.091 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: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2955.951141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.951141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.324721 (E_RNA) where: Base-Base interactions energy: -2041.260 where: short stacking energy: -897.211 Base-Backbone interact. energy: -2.839 local terms energy: -917.226133 where: bonds (distance) C4'-P energy: -167.788 bonds (distance) P-C4' energy: -167.059 flat angles C4'-P-C4' energy: -190.664 flat angles P-C4'-P energy: -128.244 tors. eta vs tors. theta energy: -263.471 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2772.113000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.113000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.237879 (E_RNA) where: Base-Base interactions energy: -1913.706 where: short stacking energy: -815.642 Base-Backbone interact. energy: -2.087 local terms energy: -858.444767 where: bonds (distance) C4'-P energy: -142.899 bonds (distance) P-C4' energy: -175.252 flat angles C4'-P-C4' energy: -178.496 flat angles P-C4'-P energy: -128.641 tors. eta vs tors. theta energy: -233.157 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2658.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.938065 (E_RNA) where: Base-Base interactions energy: -1829.953 where: short stacking energy: -815.454 Base-Backbone interact. energy: -1.859 local terms energy: -833.125193 where: bonds (distance) C4'-P energy: -147.528 bonds (distance) P-C4' energy: -157.760 flat angles C4'-P-C4' energy: -183.299 flat angles P-C4'-P energy: -101.968 tors. eta vs tors. theta energy: -242.571 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2572.276061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.276061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.193187 (E_RNA) where: Base-Base interactions energy: -1766.343 where: short stacking energy: -746.085 Base-Backbone interact. energy: -2.907 local terms energy: -810.943722 where: bonds (distance) C4'-P energy: -149.008 bonds (distance) P-C4' energy: -158.372 flat angles C4'-P-C4' energy: -177.293 flat angles P-C4'-P energy: -105.904 tors. eta vs tors. theta energy: -220.366 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2471.028909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.028909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.955940 (E_RNA) where: Base-Base interactions energy: -1703.722 where: short stacking energy: -728.268 Base-Backbone interact. energy: 1.791 local terms energy: -771.024902 where: bonds (distance) C4'-P energy: -140.973 bonds (distance) P-C4' energy: -140.868 flat angles C4'-P-C4' energy: -171.459 flat angles P-C4'-P energy: -101.748 tors. eta vs tors. theta energy: -215.977 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2314.591281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.591281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.630472 (E_RNA) where: Base-Base interactions energy: -1579.361 where: short stacking energy: -669.315 Base-Backbone interact. energy: -0.213 local terms energy: -739.056065 where: bonds (distance) C4'-P energy: -128.522 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -162.595 flat angles P-C4'-P energy: -106.250 tors. eta vs tors. theta energy: -198.108 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2227.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.884979 (E_RNA) where: Base-Base interactions energy: -1540.927 where: short stacking energy: -641.980 Base-Backbone interact. energy: -4.323 local terms energy: -686.634228 where: bonds (distance) C4'-P energy: -122.702 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -152.724 flat angles P-C4'-P energy: -84.075 tors. eta vs tors. theta energy: -177.676 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2120.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.079628 (E_RNA) where: Base-Base interactions energy: -1472.270 where: short stacking energy: -626.738 Base-Backbone interact. energy: -2.632 local terms energy: -654.177710 where: bonds (distance) C4'-P energy: -118.535 bonds (distance) P-C4' energy: -124.761 flat angles C4'-P-C4' energy: -154.866 flat angles P-C4'-P energy: -81.082 tors. eta vs tors. theta energy: -174.933 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -2032.196053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.196053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.565562 (E_RNA) where: Base-Base interactions energy: -1401.375 where: short stacking energy: -562.265 Base-Backbone interact. energy: 2.381 local terms energy: -648.572061 where: bonds (distance) C4'-P energy: -131.084 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -142.102 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -163.831 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2948.256240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.256240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.335945 (E_RNA) where: Base-Base interactions energy: -2015.334 where: short stacking energy: -901.774 Base-Backbone interact. energy: -2.920 local terms energy: -937.082150 where: bonds (distance) C4'-P energy: -165.324 bonds (distance) P-C4' energy: -170.246 flat angles C4'-P-C4' energy: -199.181 flat angles P-C4'-P energy: -142.866 tors. eta vs tors. theta energy: -259.465 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2936.787178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.787178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.391418 (E_RNA) where: Base-Base interactions energy: -2017.135 where: short stacking energy: -871.668 Base-Backbone interact. energy: -3.401 local terms energy: -922.854829 where: bonds (distance) C4'-P energy: -166.711 bonds (distance) P-C4' energy: -164.917 flat angles C4'-P-C4' energy: -202.770 flat angles P-C4'-P energy: -122.715 tors. eta vs tors. theta energy: -265.741 Dist. restrs. and SS energy: 6.604 (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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2773.960301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.960301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.292516 (E_RNA) where: Base-Base interactions energy: -1918.014 where: short stacking energy: -795.548 Base-Backbone interact. energy: -2.652 local terms energy: -854.626301 where: bonds (distance) C4'-P energy: -155.704 bonds (distance) P-C4' energy: -173.630 flat angles C4'-P-C4' energy: -183.601 flat angles P-C4'-P energy: -115.385 tors. eta vs tors. theta energy: -226.307 Dist. restrs. and SS energy: 1.332 (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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2660.518190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.518190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.729626 (E_RNA) where: Base-Base interactions energy: -1817.980 where: short stacking energy: -778.810 Base-Backbone interact. energy: -0.865 local terms energy: -846.884161 where: bonds (distance) C4'-P energy: -153.350 bonds (distance) P-C4' energy: -151.842 flat angles C4'-P-C4' energy: -178.069 flat angles P-C4'-P energy: -131.432 tors. eta vs tors. theta energy: -232.191 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2519.175884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.543246 (E_RNA) where: Base-Base interactions energy: -1683.147 where: short stacking energy: -725.776 Base-Backbone interact. energy: -1.475 local terms energy: -838.921295 where: bonds (distance) C4'-P energy: -152.644 bonds (distance) P-C4' energy: -177.306 flat angles C4'-P-C4' energy: -181.268 flat angles P-C4'-P energy: -116.174 tors. eta vs tors. theta energy: -211.529 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2516.952733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.952733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.656421 (E_RNA) where: Base-Base interactions energy: -1731.024 where: short stacking energy: -748.689 Base-Backbone interact. energy: -1.402 local terms energy: -791.229991 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -141.249 flat angles C4'-P-C4' energy: -176.025 flat angles P-C4'-P energy: -112.442 tors. eta vs tors. theta energy: -223.087 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2301.125669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.125669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.743749 (E_RNA) where: Base-Base interactions energy: -1588.067 where: short stacking energy: -646.020 Base-Backbone interact. energy: 1.662 local terms energy: -719.338777 where: bonds (distance) C4'-P energy: -120.346 bonds (distance) P-C4' energy: -139.742 flat angles C4'-P-C4' energy: -170.715 flat angles P-C4'-P energy: -102.289 tors. eta vs tors. theta energy: -186.247 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2206.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.991848 (E_RNA) where: Base-Base interactions energy: -1488.146 where: short stacking energy: -603.345 Base-Backbone interact. energy: 1.945 local terms energy: -725.790732 where: bonds (distance) C4'-P energy: -138.640 bonds (distance) P-C4' energy: -147.687 flat angles C4'-P-C4' energy: -162.431 flat angles P-C4'-P energy: -107.858 tors. eta vs tors. theta energy: -169.174 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2096.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.729432 (E_RNA) where: Base-Base interactions energy: -1427.329 where: short stacking energy: -571.412 Base-Backbone interact. energy: 2.199 local terms energy: -676.599260 where: bonds (distance) C4'-P energy: -133.612 bonds (distance) P-C4' energy: -154.216 flat angles C4'-P-C4' energy: -139.287 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -160.466 Dist. restrs. and SS energy: 5.225 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -2022.882874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.882874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.409133 (E_RNA) where: Base-Base interactions energy: -1394.363 where: short stacking energy: -575.221 Base-Backbone interact. energy: -3.823 local terms energy: -635.223803 where: bonds (distance) C4'-P energy: -122.158 bonds (distance) P-C4' energy: -121.706 flat angles C4'-P-C4' energy: -138.849 flat angles P-C4'-P energy: -96.982 tors. eta vs tors. theta energy: -155.527 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2978.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.797167 (E_RNA) where: Base-Base interactions energy: -2032.775 where: short stacking energy: -904.386 Base-Backbone interact. energy: -1.791 local terms energy: -946.231175 where: bonds (distance) C4'-P energy: -167.362 bonds (distance) P-C4' energy: -179.713 flat angles C4'-P-C4' energy: -192.873 flat angles P-C4'-P energy: -134.238 tors. eta vs tors. theta energy: -272.045 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2941.685484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.685484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.518070 (E_RNA) where: Base-Base interactions energy: -2022.712 where: short stacking energy: -893.284 Base-Backbone interact. energy: 2.668 local terms energy: -926.474341 where: bonds (distance) C4'-P energy: -168.002 bonds (distance) P-C4' energy: -156.466 flat angles C4'-P-C4' energy: -184.982 flat angles P-C4'-P energy: -136.353 tors. eta vs tors. theta energy: -280.671 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2792.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.451557 (E_RNA) where: Base-Base interactions energy: -1941.742 where: short stacking energy: -814.739 Base-Backbone interact. energy: 1.047 local terms energy: -853.756534 where: bonds (distance) C4'-P energy: -161.170 bonds (distance) P-C4' energy: -151.094 flat angles C4'-P-C4' energy: -189.744 flat angles P-C4'-P energy: -120.665 tors. eta vs tors. theta energy: -231.083 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2665.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.793614 (E_RNA) where: Base-Base interactions energy: -1817.013 where: short stacking energy: -797.891 Base-Backbone interact. energy: 0.223 local terms energy: -854.003988 where: bonds (distance) C4'-P energy: -152.204 bonds (distance) P-C4' energy: -157.668 flat angles C4'-P-C4' energy: -186.605 flat angles P-C4'-P energy: -122.110 tors. eta vs tors. theta energy: -235.417 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2551.884432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.884432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.567405 (E_RNA) where: Base-Base interactions energy: -1768.686 where: short stacking energy: -745.136 Base-Backbone interact. energy: -4.754 local terms energy: -783.128111 where: bonds (distance) C4'-P energy: -130.253 bonds (distance) P-C4' energy: -159.088 flat angles C4'-P-C4' energy: -171.906 flat angles P-C4'-P energy: -105.012 tors. eta vs tors. theta energy: -216.869 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2428.453076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.453076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.186867 (E_RNA) where: Base-Base interactions energy: -1694.212 where: short stacking energy: -697.998 Base-Backbone interact. energy: -0.119 local terms energy: -739.856176 where: bonds (distance) C4'-P energy: -124.243 bonds (distance) P-C4' energy: -142.966 flat angles C4'-P-C4' energy: -174.060 flat angles P-C4'-P energy: -99.378 tors. eta vs tors. theta energy: -199.210 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2278.472129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.472129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.749649 (E_RNA) where: Base-Base interactions energy: -1551.481 where: short stacking energy: -627.993 Base-Backbone interact. energy: -4.522 local terms energy: -725.747354 where: bonds (distance) C4'-P energy: -149.952 bonds (distance) P-C4' energy: -129.730 flat angles C4'-P-C4' energy: -164.071 flat angles P-C4'-P energy: -85.233 tors. eta vs tors. theta energy: -196.761 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2226.640982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.640982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.507379 (E_RNA) where: Base-Base interactions energy: -1544.749 where: short stacking energy: -646.184 Base-Backbone interact. energy: 4.617 local terms energy: -689.374855 where: bonds (distance) C4'-P energy: -131.107 bonds (distance) P-C4' energy: -146.642 flat angles C4'-P-C4' energy: -153.726 flat angles P-C4'-P energy: -103.638 tors. eta vs tors. theta energy: -154.262 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2136.077587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.077587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.068697 (E_RNA) where: Base-Base interactions energy: -1443.810 where: short stacking energy: -620.526 Base-Backbone interact. energy: -3.865 local terms energy: -701.394513 where: bonds (distance) C4'-P energy: -135.856 bonds (distance) P-C4' energy: -142.243 flat angles C4'-P-C4' energy: -155.958 flat angles P-C4'-P energy: -110.781 tors. eta vs tors. theta energy: -156.557 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1976.090898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.090898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.630911 (E_RNA) where: Base-Base interactions energy: -1386.938 where: short stacking energy: -552.006 Base-Backbone interact. energy: -3.253 local terms energy: -604.440512 where: bonds (distance) C4'-P energy: -108.524 bonds (distance) P-C4' energy: -146.531 flat angles C4'-P-C4' energy: -147.524 flat angles P-C4'-P energy: -65.193 tors. eta vs tors. theta energy: -136.669 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2972.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.135491 (E_RNA) where: Base-Base interactions energy: -2056.321 where: short stacking energy: -918.168 Base-Backbone interact. energy: -4.908 local terms energy: -915.906117 where: bonds (distance) C4'-P energy: -156.142 bonds (distance) P-C4' energy: -163.705 flat angles C4'-P-C4' energy: -204.583 flat angles P-C4'-P energy: -135.658 tors. eta vs tors. theta energy: -255.818 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2907.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.115048 (E_RNA) where: Base-Base interactions energy: -2014.019 where: short stacking energy: -873.662 Base-Backbone interact. energy: -2.506 local terms energy: -895.589979 where: bonds (distance) C4'-P energy: -163.681 bonds (distance) P-C4' energy: -158.037 flat angles C4'-P-C4' energy: -203.330 flat angles P-C4'-P energy: -120.949 tors. eta vs tors. theta energy: -249.594 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2808.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.599621 (E_RNA) where: Base-Base interactions energy: -1941.395 where: short stacking energy: -811.184 Base-Backbone interact. energy: 0.032 local terms energy: -869.236559 where: bonds (distance) C4'-P energy: -163.291 bonds (distance) P-C4' energy: -171.039 flat angles C4'-P-C4' energy: -177.049 flat angles P-C4'-P energy: -119.686 tors. eta vs tors. theta energy: -238.171 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2641.001939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.001939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.280484 (E_RNA) where: Base-Base interactions energy: -1805.822 where: short stacking energy: -794.806 Base-Backbone interact. energy: -1.143 local terms energy: -837.315904 where: bonds (distance) C4'-P energy: -156.038 bonds (distance) P-C4' energy: -151.011 flat angles C4'-P-C4' energy: -187.170 flat angles P-C4'-P energy: -98.891 tors. eta vs tors. theta energy: -244.206 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2557.088796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.088796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.854767 (E_RNA) where: Base-Base interactions energy: -1763.822 where: short stacking energy: -774.535 Base-Backbone interact. energy: 6.824 local terms energy: -802.856718 where: bonds (distance) C4'-P energy: -156.404 bonds (distance) P-C4' energy: -151.213 flat angles C4'-P-C4' energy: -159.580 flat angles P-C4'-P energy: -108.789 tors. eta vs tors. theta energy: -226.872 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2442.123397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.123397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.999476 (E_RNA) where: Base-Base interactions energy: -1694.436 where: short stacking energy: -687.611 Base-Backbone interact. energy: -1.664 local terms energy: -750.899873 where: bonds (distance) C4'-P energy: -126.712 bonds (distance) P-C4' energy: -147.008 flat angles C4'-P-C4' energy: -179.800 flat angles P-C4'-P energy: -96.580 tors. eta vs tors. theta energy: -200.800 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2375.679049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.679049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.231296 (E_RNA) where: Base-Base interactions energy: -1643.131 where: short stacking energy: -676.164 Base-Backbone interact. energy: 0.074 local terms energy: -734.173921 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -138.451 flat angles C4'-P-C4' energy: -177.320 flat angles P-C4'-P energy: -109.793 tors. eta vs tors. theta energy: -178.926 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2204.686607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.686607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.750146 (E_RNA) where: Base-Base interactions energy: -1500.214 where: short stacking energy: -607.734 Base-Backbone interact. energy: -4.890 local terms energy: -702.646194 where: bonds (distance) C4'-P energy: -128.318 bonds (distance) P-C4' energy: -129.245 flat angles C4'-P-C4' energy: -166.746 flat angles P-C4'-P energy: -108.425 tors. eta vs tors. theta energy: -169.913 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2097.882050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.882050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.615086 (E_RNA) where: Base-Base interactions energy: -1454.663 where: short stacking energy: -601.841 Base-Backbone interact. energy: -2.118 local terms energy: -644.834077 where: bonds (distance) C4'-P energy: -127.991 bonds (distance) P-C4' energy: -130.516 flat angles C4'-P-C4' energy: -139.332 flat angles P-C4'-P energy: -82.827 tors. eta vs tors. theta energy: -164.167 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1942.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.396866 (E_RNA) where: Base-Base interactions energy: -1332.522 where: short stacking energy: -537.167 Base-Backbone interact. energy: -2.984 local terms energy: -625.890914 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -148.258 flat angles C4'-P-C4' energy: -140.552 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -138.346 Dist. restrs. and SS energy: 19.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2977.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.382510 (E_RNA) where: Base-Base interactions energy: -2020.267 where: short stacking energy: -882.595 Base-Backbone interact. energy: -3.626 local terms energy: -958.489606 where: bonds (distance) C4'-P energy: -177.762 bonds (distance) P-C4' energy: -186.477 flat angles C4'-P-C4' energy: -199.687 flat angles P-C4'-P energy: -126.958 tors. eta vs tors. theta energy: -267.606 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2892.297274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.297274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.531369 (E_RNA) where: Base-Base interactions energy: -1976.357 where: short stacking energy: -865.566 Base-Backbone interact. energy: -2.260 local terms energy: -920.914192 where: bonds (distance) C4'-P energy: -163.322 bonds (distance) P-C4' energy: -161.140 flat angles C4'-P-C4' energy: -196.204 flat angles P-C4'-P energy: -133.971 tors. eta vs tors. theta energy: -266.278 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2833.057601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.057601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.046947 (E_RNA) where: Base-Base interactions energy: -1982.657 where: short stacking energy: -836.242 Base-Backbone interact. energy: -0.764 local terms energy: -852.626253 where: bonds (distance) C4'-P energy: -153.196 bonds (distance) P-C4' energy: -162.554 flat angles C4'-P-C4' energy: -183.167 flat angles P-C4'-P energy: -113.336 tors. eta vs tors. theta energy: -240.373 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2710.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.908157 (E_RNA) where: Base-Base interactions energy: -1840.280 where: short stacking energy: -840.334 Base-Backbone interact. energy: -2.907 local terms energy: -871.721843 where: bonds (distance) C4'-P energy: -152.141 bonds (distance) P-C4' energy: -159.647 flat angles C4'-P-C4' energy: -189.746 flat angles P-C4'-P energy: -122.291 tors. eta vs tors. theta energy: -247.897 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2534.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.377360 (E_RNA) where: Base-Base interactions energy: -1756.642 where: short stacking energy: -750.869 Base-Backbone interact. energy: 3.000 local terms energy: -786.735831 where: bonds (distance) C4'-P energy: -142.103 bonds (distance) P-C4' energy: -143.558 flat angles C4'-P-C4' energy: -182.499 flat angles P-C4'-P energy: -110.008 tors. eta vs tors. theta energy: -208.567 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2499.410642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.461929 (E_RNA) where: Base-Base interactions energy: -1733.544 where: short stacking energy: -754.011 Base-Backbone interact. energy: -1.496 local terms energy: -771.422111 where: bonds (distance) C4'-P energy: -139.492 bonds (distance) P-C4' energy: -143.239 flat angles C4'-P-C4' energy: -188.066 flat angles P-C4'-P energy: -92.957 tors. eta vs tors. theta energy: -207.669 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2340.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.388714 (E_RNA) where: Base-Base interactions energy: -1599.599 where: short stacking energy: -672.501 Base-Backbone interact. energy: 0.221 local terms energy: -744.010886 where: bonds (distance) C4'-P energy: -150.713 bonds (distance) P-C4' energy: -133.465 flat angles C4'-P-C4' energy: -160.368 flat angles P-C4'-P energy: -102.537 tors. eta vs tors. theta energy: -196.928 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2205.908953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.908953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.398033 (E_RNA) where: Base-Base interactions energy: -1494.064 where: short stacking energy: -632.181 Base-Backbone interact. energy: -3.818 local terms energy: -712.516357 where: bonds (distance) C4'-P energy: -144.165 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -156.666 flat angles P-C4'-P energy: -91.534 tors. eta vs tors. theta energy: -178.302 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2059.404411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.404411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.414769 (E_RNA) where: Base-Base interactions energy: -1411.474 where: short stacking energy: -582.047 Base-Backbone interact. energy: -0.595 local terms energy: -652.346379 where: bonds (distance) C4'-P energy: -135.883 bonds (distance) P-C4' energy: -138.699 flat angles C4'-P-C4' energy: -143.476 flat angles P-C4'-P energy: -76.041 tors. eta vs tors. theta energy: -158.248 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1989.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.448585 (E_RNA) where: Base-Base interactions energy: -1361.281 where: short stacking energy: -568.087 Base-Backbone interact. energy: 9.600 local terms energy: -646.767279 where: bonds (distance) C4'-P energy: -129.433 bonds (distance) P-C4' energy: -136.316 flat angles C4'-P-C4' energy: -146.941 flat angles P-C4'-P energy: -85.719 tors. eta vs tors. theta energy: -148.359 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2981.533068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.533068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.594428 (E_RNA) where: Base-Base interactions energy: -2054.514 where: short stacking energy: -923.661 Base-Backbone interact. energy: -4.062 local terms energy: -926.018727 where: bonds (distance) C4'-P energy: -170.900 bonds (distance) P-C4' energy: -161.214 flat angles C4'-P-C4' energy: -196.721 flat angles P-C4'-P energy: -124.477 tors. eta vs tors. theta energy: -272.707 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2940.459439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.459439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.438106 (E_RNA) where: Base-Base interactions energy: -2033.791 where: short stacking energy: -905.974 Base-Backbone interact. energy: -3.503 local terms energy: -912.144256 where: bonds (distance) C4'-P energy: -161.240 bonds (distance) P-C4' energy: -157.665 flat angles C4'-P-C4' energy: -191.402 flat angles P-C4'-P energy: -138.212 tors. eta vs tors. theta energy: -263.624 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2830.744890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.744890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.861044 (E_RNA) where: Base-Base interactions energy: -1945.181 where: short stacking energy: -803.031 Base-Backbone interact. energy: 1.946 local terms energy: -889.625584 where: bonds (distance) C4'-P energy: -158.647 bonds (distance) P-C4' energy: -160.367 flat angles C4'-P-C4' energy: -203.627 flat angles P-C4'-P energy: -135.241 tors. eta vs tors. theta energy: -231.744 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2692.444313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.444313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.900587 (E_RNA) where: Base-Base interactions energy: -1846.413 where: short stacking energy: -779.711 Base-Backbone interact. energy: -1.194 local terms energy: -847.293826 where: bonds (distance) C4'-P energy: -149.957 bonds (distance) P-C4' energy: -150.840 flat angles C4'-P-C4' energy: -194.112 flat angles P-C4'-P energy: -109.573 tors. eta vs tors. theta energy: -242.812 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2559.566444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.566444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.061475 (E_RNA) where: Base-Base interactions energy: -1750.929 where: short stacking energy: -750.931 Base-Backbone interact. energy: -1.623 local terms energy: -816.508955 where: bonds (distance) C4'-P energy: -141.582 bonds (distance) P-C4' energy: -161.929 flat angles C4'-P-C4' energy: -188.322 flat angles P-C4'-P energy: -111.724 tors. eta vs tors. theta energy: -212.952 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2473.530737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.530737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.776537 (E_RNA) where: Base-Base interactions energy: -1714.337 where: short stacking energy: -731.048 Base-Backbone interact. energy: -0.867 local terms energy: -766.572634 where: bonds (distance) C4'-P energy: -145.935 bonds (distance) P-C4' energy: -139.138 flat angles C4'-P-C4' energy: -167.748 flat angles P-C4'-P energy: -107.920 tors. eta vs tors. theta energy: -205.832 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2351.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.305868 (E_RNA) where: Base-Base interactions energy: -1622.342 where: short stacking energy: -674.227 Base-Backbone interact. energy: -0.770 local terms energy: -733.193717 where: bonds (distance) C4'-P energy: -123.071 bonds (distance) P-C4' energy: -160.631 flat angles C4'-P-C4' energy: -165.745 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -188.169 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2206.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.750373 (E_RNA) where: Base-Base interactions energy: -1540.116 where: short stacking energy: -612.802 Base-Backbone interact. energy: -2.021 local terms energy: -668.612717 where: bonds (distance) C4'-P energy: -132.174 bonds (distance) P-C4' energy: -132.864 flat angles C4'-P-C4' energy: -167.989 flat angles P-C4'-P energy: -79.842 tors. eta vs tors. theta energy: -155.743 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2085.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.968470 (E_RNA) where: Base-Base interactions energy: -1451.719 where: short stacking energy: -577.254 Base-Backbone interact. energy: 3.755 local terms energy: -648.004351 where: bonds (distance) C4'-P energy: -121.826 bonds (distance) P-C4' energy: -131.540 flat angles C4'-P-C4' energy: -159.501 flat angles P-C4'-P energy: -96.010 tors. eta vs tors. theta energy: -139.127 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1970.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.978775 (E_RNA) where: Base-Base interactions energy: -1353.663 where: short stacking energy: -555.293 Base-Backbone interact. energy: 2.743 local terms energy: -627.059096 where: bonds (distance) C4'-P energy: -123.634 bonds (distance) P-C4' energy: -137.677 flat angles C4'-P-C4' energy: -134.649 flat angles P-C4'-P energy: -91.886 tors. eta vs tors. theta energy: -139.213 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2991.700213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.700213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.485399 (E_RNA) where: Base-Base interactions energy: -2052.254 where: short stacking energy: -890.400 Base-Backbone interact. energy: -4.487 local terms energy: -938.743973 where: bonds (distance) C4'-P energy: -173.737 bonds (distance) P-C4' energy: -159.911 flat angles C4'-P-C4' energy: -204.011 flat angles P-C4'-P energy: -130.823 tors. eta vs tors. theta energy: -270.262 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2903.096302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.096302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.582598 (E_RNA) where: Base-Base interactions energy: -1995.517 where: short stacking energy: -900.109 Base-Backbone interact. energy: 0.069 local terms energy: -914.134788 where: bonds (distance) C4'-P energy: -164.893 bonds (distance) P-C4' energy: -165.555 flat angles C4'-P-C4' energy: -195.249 flat angles P-C4'-P energy: -132.144 tors. eta vs tors. theta energy: -256.293 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2845.507258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.507258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.464460 (E_RNA) where: Base-Base interactions energy: -1984.336 where: short stacking energy: -831.389 Base-Backbone interact. energy: 2.047 local terms energy: -866.175449 where: bonds (distance) C4'-P energy: -154.901 bonds (distance) P-C4' energy: -161.946 flat angles C4'-P-C4' energy: -177.066 flat angles P-C4'-P energy: -131.073 tors. eta vs tors. theta energy: -241.190 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2670.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.364389 (E_RNA) where: Base-Base interactions energy: -1840.376 where: short stacking energy: -784.231 Base-Backbone interact. energy: -2.742 local terms energy: -831.246738 where: bonds (distance) C4'-P energy: -155.624 bonds (distance) P-C4' energy: -148.589 flat angles C4'-P-C4' energy: -187.102 flat angles P-C4'-P energy: -112.248 tors. eta vs tors. theta energy: -227.683 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2550.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.539104 (E_RNA) where: Base-Base interactions energy: -1742.431 where: short stacking energy: -754.371 Base-Backbone interact. energy: -4.321 local terms energy: -807.786732 where: bonds (distance) C4'-P energy: -156.156 bonds (distance) P-C4' energy: -147.800 flat angles C4'-P-C4' energy: -172.903 flat angles P-C4'-P energy: -105.248 tors. eta vs tors. theta energy: -225.680 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2442.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.925453 (E_RNA) where: Base-Base interactions energy: -1678.707 where: short stacking energy: -711.761 Base-Backbone interact. energy: 0.885 local terms energy: -770.103443 where: bonds (distance) C4'-P energy: -120.347 bonds (distance) P-C4' energy: -142.487 flat angles C4'-P-C4' energy: -178.524 flat angles P-C4'-P energy: -117.360 tors. eta vs tors. theta energy: -211.386 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2333.755976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.755976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.941640 (E_RNA) where: Base-Base interactions energy: -1588.483 where: short stacking energy: -656.906 Base-Backbone interact. energy: 2.691 local terms energy: -750.149730 where: bonds (distance) C4'-P energy: -148.211 bonds (distance) P-C4' energy: -153.421 flat angles C4'-P-C4' energy: -157.724 flat angles P-C4'-P energy: -97.947 tors. eta vs tors. theta energy: -192.847 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2193.252882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.252882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.029614 (E_RNA) where: Base-Base interactions energy: -1483.471 where: short stacking energy: -612.967 Base-Backbone interact. energy: -1.412 local terms energy: -713.147035 where: bonds (distance) C4'-P energy: -140.130 bonds (distance) P-C4' energy: -159.693 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -105.577 tors. eta vs tors. theta energy: -165.132 Dist. restrs. and SS energy: 4.777 (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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2115.492418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.895390 (E_RNA) where: Base-Base interactions energy: -1474.119 where: short stacking energy: -610.645 Base-Backbone interact. energy: -3.299 local terms energy: -642.476763 where: bonds (distance) C4'-P energy: -107.131 bonds (distance) P-C4' energy: -148.871 flat angles C4'-P-C4' energy: -144.773 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -152.526 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1977.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.034480 (E_RNA) where: Base-Base interactions energy: -1372.074 where: short stacking energy: -538.685 Base-Backbone interact. energy: 4.498 local terms energy: -620.458086 where: bonds (distance) C4'-P energy: -133.427 bonds (distance) P-C4' energy: -131.908 flat angles C4'-P-C4' energy: -146.354 flat angles P-C4'-P energy: -69.500 tors. eta vs tors. theta energy: -139.269 Dist. restrs. and SS energy: 10.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3007.863315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.863315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.503754 (E_RNA) where: Base-Base interactions energy: -2066.984 where: short stacking energy: -885.782 Base-Backbone interact. energy: -0.682 local terms energy: -943.837482 where: bonds (distance) C4'-P energy: -172.149 bonds (distance) P-C4' energy: -165.354 flat angles C4'-P-C4' energy: -201.538 flat angles P-C4'-P energy: -133.243 tors. eta vs tors. theta energy: -271.554 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2898.548376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.548376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.660854 (E_RNA) where: Base-Base interactions energy: -2002.289 where: short stacking energy: -878.931 Base-Backbone interact. energy: -1.368 local terms energy: -897.003364 where: bonds (distance) C4'-P energy: -170.479 bonds (distance) P-C4' energy: -151.616 flat angles C4'-P-C4' energy: -193.870 flat angles P-C4'-P energy: -124.493 tors. eta vs tors. theta energy: -256.546 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2847.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.887303 (E_RNA) where: Base-Base interactions energy: -1958.441 where: short stacking energy: -855.279 Base-Backbone interact. energy: -3.955 local terms energy: -890.491137 where: bonds (distance) C4'-P energy: -170.430 bonds (distance) P-C4' energy: -146.896 flat angles C4'-P-C4' energy: -196.463 flat angles P-C4'-P energy: -122.700 tors. eta vs tors. theta energy: -254.002 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2667.893528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.893528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.794411 (E_RNA) where: Base-Base interactions energy: -1810.294 where: short stacking energy: -777.169 Base-Backbone interact. energy: -0.918 local terms energy: -860.582787 where: bonds (distance) C4'-P energy: -169.630 bonds (distance) P-C4' energy: -162.816 flat angles C4'-P-C4' energy: -173.274 flat angles P-C4'-P energy: -110.819 tors. eta vs tors. theta energy: -244.044 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2479.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.498708 (E_RNA) where: Base-Base interactions energy: -1674.620 where: short stacking energy: -690.661 Base-Backbone interact. energy: -1.997 local terms energy: -811.882312 where: bonds (distance) C4'-P energy: -156.440 bonds (distance) P-C4' energy: -168.850 flat angles C4'-P-C4' energy: -184.223 flat angles P-C4'-P energy: -103.481 tors. eta vs tors. theta energy: -198.888 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2448.755777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.755777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.531331 (E_RNA) where: Base-Base interactions energy: -1689.209 where: short stacking energy: -705.285 Base-Backbone interact. energy: 1.013 local terms energy: -768.336024 where: bonds (distance) C4'-P energy: -132.716 bonds (distance) P-C4' energy: -149.906 flat angles C4'-P-C4' energy: -176.054 flat angles P-C4'-P energy: -104.022 tors. eta vs tors. theta energy: -205.637 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2282.093915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.093915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.121200 (E_RNA) where: Base-Base interactions energy: -1553.537 where: short stacking energy: -658.271 Base-Backbone interact. energy: -2.788 local terms energy: -730.796260 where: bonds (distance) C4'-P energy: -119.094 bonds (distance) P-C4' energy: -149.718 flat angles C4'-P-C4' energy: -158.960 flat angles P-C4'-P energy: -107.866 tors. eta vs tors. theta energy: -195.158 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2189.931790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.931790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.133675 (E_RNA) where: Base-Base interactions energy: -1532.074 where: short stacking energy: -617.387 Base-Backbone interact. energy: -0.518 local terms energy: -659.541940 where: bonds (distance) C4'-P energy: -110.067 bonds (distance) P-C4' energy: -153.587 flat angles C4'-P-C4' energy: -135.681 flat angles P-C4'-P energy: -88.932 tors. eta vs tors. theta energy: -171.275 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2093.299945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.299945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.526635 (E_RNA) where: Base-Base interactions energy: -1442.969 where: short stacking energy: -586.118 Base-Backbone interact. energy: 2.175 local terms energy: -656.732944 where: bonds (distance) C4'-P energy: -133.174 bonds (distance) P-C4' energy: -150.293 flat angles C4'-P-C4' energy: -135.220 flat angles P-C4'-P energy: -86.280 tors. eta vs tors. theta energy: -151.766 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1987.840788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.840788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.603707 (E_RNA) where: Base-Base interactions energy: -1348.543 where: short stacking energy: -553.539 Base-Backbone interact. energy: 1.989 local terms energy: -648.049543 where: bonds (distance) C4'-P energy: -139.078 bonds (distance) P-C4' energy: -119.328 flat angles C4'-P-C4' energy: -148.622 flat angles P-C4'-P energy: -110.462 tors. eta vs tors. theta energy: -130.560 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2977.084540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.084540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.372266 (E_RNA) where: Base-Base interactions energy: -2043.160 where: short stacking energy: -883.259 Base-Backbone interact. energy: -4.649 local terms energy: -932.563154 where: bonds (distance) C4'-P energy: -153.937 bonds (distance) P-C4' energy: -176.559 flat angles C4'-P-C4' energy: -201.775 flat angles P-C4'-P energy: -132.103 tors. eta vs tors. theta energy: -268.190 Dist. restrs. and SS energy: 3.288 (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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2919.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.237035 (E_RNA) where: Base-Base interactions energy: -1988.822 where: short stacking energy: -840.121 Base-Backbone interact. energy: -0.502 local terms energy: -933.913483 where: bonds (distance) C4'-P energy: -168.696 bonds (distance) P-C4' energy: -175.279 flat angles C4'-P-C4' energy: -197.995 flat angles P-C4'-P energy: -134.721 tors. eta vs tors. theta energy: -257.223 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2814.663446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.663446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.916128 (E_RNA) where: Base-Base interactions energy: -1918.718 where: short stacking energy: -832.412 Base-Backbone interact. energy: -2.867 local terms energy: -901.331472 where: bonds (distance) C4'-P energy: -156.587 bonds (distance) P-C4' energy: -168.525 flat angles C4'-P-C4' energy: -193.915 flat angles P-C4'-P energy: -131.245 tors. eta vs tors. theta energy: -251.060 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2723.038001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.038001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.279521 (E_RNA) where: Base-Base interactions energy: -1853.043 where: short stacking energy: -808.535 Base-Backbone interact. energy: -5.218 local terms energy: -868.019042 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -165.152 flat angles C4'-P-C4' energy: -187.609 flat angles P-C4'-P energy: -119.341 tors. eta vs tors. theta energy: -256.814 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2542.119050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.119050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.451783 (E_RNA) where: Base-Base interactions energy: -1770.029 where: short stacking energy: -762.622 Base-Backbone interact. energy: -3.413 local terms energy: -775.010283 where: bonds (distance) C4'-P energy: -140.466 bonds (distance) P-C4' energy: -149.752 flat angles C4'-P-C4' energy: -166.172 flat angles P-C4'-P energy: -111.177 tors. eta vs tors. theta energy: -207.443 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2456.131648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.131648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.414451 (E_RNA) where: Base-Base interactions energy: -1681.796 where: short stacking energy: -712.827 Base-Backbone interact. energy: -0.787 local terms energy: -778.831121 where: bonds (distance) C4'-P energy: -145.634 bonds (distance) P-C4' energy: -159.357 flat angles C4'-P-C4' energy: -185.175 flat angles P-C4'-P energy: -86.282 tors. eta vs tors. theta energy: -202.384 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2248.163195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.163195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.153757 (E_RNA) where: Base-Base interactions energy: -1513.750 where: short stacking energy: -614.686 Base-Backbone interact. energy: -2.396 local terms energy: -735.007740 where: bonds (distance) C4'-P energy: -144.670 bonds (distance) P-C4' energy: -146.915 flat angles C4'-P-C4' energy: -173.154 flat angles P-C4'-P energy: -93.495 tors. eta vs tors. theta energy: -176.773 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2195.526840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.526840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.226487 (E_RNA) where: Base-Base interactions energy: -1530.485 where: short stacking energy: -608.120 Base-Backbone interact. energy: -0.022 local terms energy: -670.719430 where: bonds (distance) C4'-P energy: -130.271 bonds (distance) P-C4' energy: -147.535 flat angles C4'-P-C4' energy: -144.902 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -149.764 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2081.545836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.545836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.054297 (E_RNA) where: Base-Base interactions energy: -1453.021 where: short stacking energy: -602.667 Base-Backbone interact. energy: 1.423 local terms energy: -644.456328 where: bonds (distance) C4'-P energy: -139.383 bonds (distance) P-C4' energy: -113.572 flat angles C4'-P-C4' energy: -139.691 flat angles P-C4'-P energy: -91.217 tors. eta vs tors. theta energy: -160.594 Dist. restrs. and SS energy: 14.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1992.852612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.293902 (E_RNA) where: Base-Base interactions energy: -1410.085 where: short stacking energy: -564.813 Base-Backbone interact. energy: 4.128 local terms energy: -593.337404 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -115.251 flat angles C4'-P-C4' energy: -151.247 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -130.939 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2979.055651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.890828 (E_RNA) where: Base-Base interactions energy: -2035.333 where: short stacking energy: -881.971 Base-Backbone interact. energy: 1.121 local terms energy: -948.678802 where: bonds (distance) C4'-P energy: -164.108 bonds (distance) P-C4' energy: -174.656 flat angles C4'-P-C4' energy: -210.109 flat angles P-C4'-P energy: -142.282 tors. eta vs tors. theta energy: -257.524 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2903.869681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.869681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.732559 (E_RNA) where: Base-Base interactions energy: -2009.594 where: short stacking energy: -864.209 Base-Backbone interact. energy: -4.382 local terms energy: -892.756658 where: bonds (distance) C4'-P energy: -150.671 bonds (distance) P-C4' energy: -178.150 flat angles C4'-P-C4' energy: -190.113 flat angles P-C4'-P energy: -121.231 tors. eta vs tors. theta energy: -252.592 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2861.428697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.428697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.038092 (E_RNA) where: Base-Base interactions energy: -1966.772 where: short stacking energy: -869.458 Base-Backbone interact. energy: -0.545 local terms energy: -897.720895 where: bonds (distance) C4'-P energy: -173.833 bonds (distance) P-C4' energy: -161.761 flat angles C4'-P-C4' energy: -183.470 flat angles P-C4'-P energy: -118.901 tors. eta vs tors. theta energy: -259.756 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2710.844871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.844871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.119660 (E_RNA) where: Base-Base interactions energy: -1872.073 where: short stacking energy: -833.497 Base-Backbone interact. energy: -1.383 local terms energy: -840.663697 where: bonds (distance) C4'-P energy: -143.387 bonds (distance) P-C4' energy: -162.170 flat angles C4'-P-C4' energy: -180.029 flat angles P-C4'-P energy: -117.939 tors. eta vs tors. theta energy: -237.139 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2520.737414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.737414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.455517 (E_RNA) where: Base-Base interactions energy: -1698.014 where: short stacking energy: -720.922 Base-Backbone interact. energy: -3.936 local terms energy: -827.505717 where: bonds (distance) C4'-P energy: -146.863 bonds (distance) P-C4' energy: -162.095 flat angles C4'-P-C4' energy: -180.243 flat angles P-C4'-P energy: -121.277 tors. eta vs tors. theta energy: -217.028 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2470.922134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.922134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.687918 (E_RNA) where: Base-Base interactions energy: -1691.940 where: short stacking energy: -730.139 Base-Backbone interact. energy: -1.473 local terms energy: -781.275570 where: bonds (distance) C4'-P energy: -153.964 bonds (distance) P-C4' energy: -145.176 flat angles C4'-P-C4' energy: -170.322 flat angles P-C4'-P energy: -96.945 tors. eta vs tors. theta energy: -214.869 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2235.305764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.305764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.581947 (E_RNA) where: Base-Base interactions energy: -1528.556 where: short stacking energy: -615.416 Base-Backbone interact. energy: -0.530 local terms energy: -713.495761 where: bonds (distance) C4'-P energy: -126.671 bonds (distance) P-C4' energy: -164.397 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -100.841 tors. eta vs tors. theta energy: -166.108 Dist. restrs. and SS energy: 7.276 (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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2177.501476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.501476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.676222 (E_RNA) where: Base-Base interactions energy: -1504.017 where: short stacking energy: -626.853 Base-Backbone interact. energy: 2.846 local terms energy: -679.505390 where: bonds (distance) C4'-P energy: -134.305 bonds (distance) P-C4' energy: -121.325 flat angles C4'-P-C4' energy: -148.152 flat angles P-C4'-P energy: -98.996 tors. eta vs tors. theta energy: -176.728 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2084.054978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.054978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.368602 (E_RNA) where: Base-Base interactions energy: -1473.905 where: short stacking energy: -581.279 Base-Backbone interact. energy: -0.442 local terms energy: -614.021651 where: bonds (distance) C4'-P energy: -122.961 bonds (distance) P-C4' energy: -136.806 flat angles C4'-P-C4' energy: -128.681 flat angles P-C4'-P energy: -88.463 tors. eta vs tors. theta energy: -137.109 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1922.320205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.320205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.728845 (E_RNA) where: Base-Base interactions energy: -1353.900 where: short stacking energy: -559.540 Base-Backbone interact. energy: 6.020 local terms energy: -584.848463 where: bonds (distance) C4'-P energy: -121.618 bonds (distance) P-C4' energy: -117.000 flat angles C4'-P-C4' energy: -145.557 flat angles P-C4'-P energy: -74.960 tors. eta vs tors. theta energy: -125.713 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3008.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.070513 (E_RNA) where: Base-Base interactions energy: -2075.275 where: short stacking energy: -924.159 Base-Backbone interact. energy: 1.362 local terms energy: -938.157358 where: bonds (distance) C4'-P energy: -155.197 bonds (distance) P-C4' energy: -174.252 flat angles C4'-P-C4' energy: -195.405 flat angles P-C4'-P energy: -135.847 tors. eta vs tors. theta energy: -277.456 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2953.619993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.619993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.987371 (E_RNA) where: Base-Base interactions energy: -2052.349 where: short stacking energy: -849.854 Base-Backbone interact. energy: -4.093 local terms energy: -899.545573 where: bonds (distance) C4'-P energy: -160.223 bonds (distance) P-C4' energy: -173.191 flat angles C4'-P-C4' energy: -193.582 flat angles P-C4'-P energy: -119.442 tors. eta vs tors. theta energy: -253.108 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2848.354943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.354943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.849386 (E_RNA) where: Base-Base interactions energy: -1952.639 where: short stacking energy: -831.743 Base-Backbone interact. energy: -3.609 local terms energy: -898.601355 where: bonds (distance) C4'-P energy: -142.469 bonds (distance) P-C4' energy: -159.761 flat angles C4'-P-C4' energy: -196.006 flat angles P-C4'-P energy: -136.687 tors. eta vs tors. theta energy: -263.678 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2673.067646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.067646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.076161 (E_RNA) where: Base-Base interactions energy: -1816.800 where: short stacking energy: -776.186 Base-Backbone interact. energy: -5.037 local terms energy: -855.238431 where: bonds (distance) C4'-P energy: -145.603 bonds (distance) P-C4' energy: -169.805 flat angles C4'-P-C4' energy: -185.659 flat angles P-C4'-P energy: -120.475 tors. eta vs tors. theta energy: -233.697 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2562.136879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.136879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.534165 (E_RNA) where: Base-Base interactions energy: -1733.399 where: short stacking energy: -728.049 Base-Backbone interact. energy: -1.303 local terms energy: -831.831710 where: bonds (distance) C4'-P energy: -153.370 bonds (distance) P-C4' energy: -157.444 flat angles C4'-P-C4' energy: -177.882 flat angles P-C4'-P energy: -117.971 tors. eta vs tors. theta energy: -225.165 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2459.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.229406 (E_RNA) where: Base-Base interactions energy: -1689.693 where: short stacking energy: -731.778 Base-Backbone interact. energy: -2.306 local terms energy: -778.229947 where: bonds (distance) C4'-P energy: -135.630 bonds (distance) P-C4' energy: -144.640 flat angles C4'-P-C4' energy: -171.688 flat angles P-C4'-P energy: -108.879 tors. eta vs tors. theta energy: -217.392 Dist. restrs. and SS energy: 10.330 (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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2266.216591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.216591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.831949 (E_RNA) where: Base-Base interactions energy: -1524.842 where: short stacking energy: -671.833 Base-Backbone interact. energy: -3.040 local terms energy: -746.949891 where: bonds (distance) C4'-P energy: -139.870 bonds (distance) P-C4' energy: -140.531 flat angles C4'-P-C4' energy: -172.003 flat angles P-C4'-P energy: -112.649 tors. eta vs tors. theta energy: -181.898 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2123.271281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.271281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.072914 (E_RNA) where: Base-Base interactions energy: -1471.501 where: short stacking energy: -594.611 Base-Backbone interact. energy: 0.326 local terms energy: -656.897626 where: bonds (distance) C4'-P energy: -139.943 bonds (distance) P-C4' energy: -113.706 flat angles C4'-P-C4' energy: -140.875 flat angles P-C4'-P energy: -99.700 tors. eta vs tors. theta energy: -162.674 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2068.419145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.419145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.769702 (E_RNA) where: Base-Base interactions energy: -1439.103 where: short stacking energy: -597.684 Base-Backbone interact. energy: 2.777 local terms energy: -644.443897 where: bonds (distance) C4'-P energy: -124.858 bonds (distance) P-C4' energy: -142.652 flat angles C4'-P-C4' energy: -139.132 flat angles P-C4'-P energy: -86.697 tors. eta vs tors. theta energy: -151.105 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -2031.504769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.504769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.853629 (E_RNA) where: Base-Base interactions energy: -1410.190 where: short stacking energy: -559.219 Base-Backbone interact. energy: -2.072 local terms energy: -626.591772 where: bonds (distance) C4'-P energy: -122.719 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -84.304 tors. eta vs tors. theta energy: -159.369 Dist. restrs. and SS energy: 7.349 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2975.917808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.917808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.112707 (E_RNA) where: Base-Base interactions energy: -2046.799 where: short stacking energy: -895.425 Base-Backbone interact. energy: -2.787 local terms energy: -929.525904 where: bonds (distance) C4'-P energy: -149.688 bonds (distance) P-C4' energy: -177.705 flat angles C4'-P-C4' energy: -207.813 flat angles P-C4'-P energy: -130.063 tors. eta vs tors. theta energy: -264.257 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2945.294705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.294705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.265035 (E_RNA) where: Base-Base interactions energy: -2041.548 where: short stacking energy: -863.867 Base-Backbone interact. energy: 1.634 local terms energy: -908.351496 where: bonds (distance) C4'-P energy: -167.639 bonds (distance) P-C4' energy: -172.173 flat angles C4'-P-C4' energy: -190.221 flat angles P-C4'-P energy: -133.650 tors. eta vs tors. theta energy: -244.669 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2855.037232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.037232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.786585 (E_RNA) where: Base-Base interactions energy: -1964.749 where: short stacking energy: -851.831 Base-Backbone interact. energy: -3.590 local terms energy: -894.447968 where: bonds (distance) C4'-P energy: -161.989 bonds (distance) P-C4' energy: -157.710 flat angles C4'-P-C4' energy: -187.557 flat angles P-C4'-P energy: -122.383 tors. eta vs tors. theta energy: -264.809 Dist. restrs. and SS energy: 7.749 (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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2656.845104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.845104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.532207 (E_RNA) where: Base-Base interactions energy: -1816.633 where: short stacking energy: -801.099 Base-Backbone interact. energy: -0.599 local terms energy: -843.299564 where: bonds (distance) C4'-P energy: -136.690 bonds (distance) P-C4' energy: -153.612 flat angles C4'-P-C4' energy: -180.157 flat angles P-C4'-P energy: -128.027 tors. eta vs tors. theta energy: -244.814 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2507.680166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.680166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.845643 (E_RNA) where: Base-Base interactions energy: -1699.853 where: short stacking energy: -722.160 Base-Backbone interact. energy: 0.076 local terms energy: -811.068899 where: bonds (distance) C4'-P energy: -153.889 bonds (distance) P-C4' energy: -174.118 flat angles C4'-P-C4' energy: -169.434 flat angles P-C4'-P energy: -105.958 tors. eta vs tors. theta energy: -207.670 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2484.330352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.330352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.908332 (E_RNA) where: Base-Base interactions energy: -1696.262 where: short stacking energy: -732.190 Base-Backbone interact. energy: -1.612 local terms energy: -792.035115 where: bonds (distance) C4'-P energy: -145.056 bonds (distance) P-C4' energy: -155.168 flat angles C4'-P-C4' energy: -167.394 flat angles P-C4'-P energy: -111.957 tors. eta vs tors. theta energy: -212.459 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2278.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.645006 (E_RNA) where: Base-Base interactions energy: -1561.155 where: short stacking energy: -626.509 Base-Backbone interact. energy: -4.892 local terms energy: -715.597449 where: bonds (distance) C4'-P energy: -146.858 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -148.292 flat angles P-C4'-P energy: -89.639 tors. eta vs tors. theta energy: -199.365 Dist. restrs. and SS energy: 3.061 (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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2179.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.708282 (E_RNA) where: Base-Base interactions energy: -1479.723 where: short stacking energy: -596.413 Base-Backbone interact. energy: -3.201 local terms energy: -701.784553 where: bonds (distance) C4'-P energy: -140.744 bonds (distance) P-C4' energy: -133.352 flat angles C4'-P-C4' energy: -157.624 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -172.930 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2013.535561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.535561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.870144 (E_RNA) where: Base-Base interactions energy: -1367.277 where: short stacking energy: -545.031 Base-Backbone interact. energy: -0.461 local terms energy: -657.132302 where: bonds (distance) C4'-P energy: -137.807 bonds (distance) P-C4' energy: -140.352 flat angles C4'-P-C4' energy: -138.461 flat angles P-C4'-P energy: -97.510 tors. eta vs tors. theta energy: -143.003 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1979.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.886546 (E_RNA) where: Base-Base interactions energy: -1358.339 where: short stacking energy: -542.366 Base-Backbone interact. energy: 3.661 local terms energy: -635.208764 where: bonds (distance) C4'-P energy: -140.655 bonds (distance) P-C4' energy: -132.824 flat angles C4'-P-C4' energy: -145.064 flat angles P-C4'-P energy: -79.465 tors. eta vs tors. theta energy: -137.201 Dist. restrs. and SS energy: 10.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -3003.645935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.645935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.033469 (E_RNA) where: Base-Base interactions energy: -2054.939 where: short stacking energy: -903.848 Base-Backbone interact. energy: -5.174 local terms energy: -944.920682 where: bonds (distance) C4'-P energy: -179.054 bonds (distance) P-C4' energy: -164.365 flat angles C4'-P-C4' energy: -195.489 flat angles P-C4'-P energy: -133.681 tors. eta vs tors. theta energy: -272.332 Dist. restrs. and SS energy: 1.388 (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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2977.214759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.214759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.957915 (E_RNA) where: Base-Base interactions energy: -2086.040 where: short stacking energy: -869.645 Base-Backbone interact. energy: -0.135 local terms energy: -893.782845 where: bonds (distance) C4'-P energy: -156.532 bonds (distance) P-C4' energy: -155.938 flat angles C4'-P-C4' energy: -190.061 flat angles P-C4'-P energy: -130.159 tors. eta vs tors. theta energy: -261.093 Dist. restrs. and SS energy: 2.743 (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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2838.244248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.244248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.511795 (E_RNA) where: Base-Base interactions energy: -1956.711 where: short stacking energy: -839.130 Base-Backbone interact. energy: -2.603 local terms energy: -885.197840 where: bonds (distance) C4'-P energy: -156.619 bonds (distance) P-C4' energy: -160.820 flat angles C4'-P-C4' energy: -193.113 flat angles P-C4'-P energy: -124.004 tors. eta vs tors. theta energy: -250.640 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2646.339911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.486183 (E_RNA) where: Base-Base interactions energy: -1842.408 where: short stacking energy: -793.670 Base-Backbone interact. energy: -0.793 local terms energy: -808.284654 where: bonds (distance) C4'-P energy: -155.951 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -180.977 flat angles P-C4'-P energy: -109.238 tors. eta vs tors. theta energy: -228.044 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2510.430769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.430769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.385399 (E_RNA) where: Base-Base interactions energy: -1701.486 where: short stacking energy: -721.195 Base-Backbone interact. energy: 4.657 local terms energy: -816.556064 where: bonds (distance) C4'-P energy: -157.405 bonds (distance) P-C4' energy: -167.411 flat angles C4'-P-C4' energy: -177.494 flat angles P-C4'-P energy: -112.022 tors. eta vs tors. theta energy: -202.224 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2442.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.624449 (E_RNA) where: Base-Base interactions energy: -1682.158 where: short stacking energy: -681.823 Base-Backbone interact. energy: 0.085 local terms energy: -774.551561 where: bonds (distance) C4'-P energy: -158.480 bonds (distance) P-C4' energy: -157.267 flat angles C4'-P-C4' energy: -156.440 flat angles P-C4'-P energy: -104.584 tors. eta vs tors. theta energy: -197.780 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2324.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.860666 (E_RNA) where: Base-Base interactions energy: -1593.826 where: short stacking energy: -652.320 Base-Backbone interact. energy: -2.983 local terms energy: -733.052487 where: bonds (distance) C4'-P energy: -134.324 bonds (distance) P-C4' energy: -148.817 flat angles C4'-P-C4' energy: -164.603 flat angles P-C4'-P energy: -103.745 tors. eta vs tors. theta energy: -181.564 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2183.611700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.611700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.821707 (E_RNA) where: Base-Base interactions energy: -1453.222 where: short stacking energy: -624.799 Base-Backbone interact. energy: -2.741 local terms energy: -734.858026 where: bonds (distance) C4'-P energy: -144.961 bonds (distance) P-C4' energy: -138.284 flat angles C4'-P-C4' energy: -168.009 flat angles P-C4'-P energy: -103.683 tors. eta vs tors. theta energy: -179.922 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2050.400767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.400767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.840772 (E_RNA) where: Base-Base interactions energy: -1452.549 where: short stacking energy: -601.904 Base-Backbone interact. energy: 3.461 local terms energy: -612.753586 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -120.743 flat angles C4'-P-C4' energy: -155.154 flat angles P-C4'-P energy: -91.419 tors. eta vs tors. theta energy: -139.153 Dist. restrs. and SS energy: 11.440 (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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1974.348166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.348166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.356527 (E_RNA) where: Base-Base interactions energy: -1361.890 where: short stacking energy: -536.040 Base-Backbone interact. energy: 0.581 local terms energy: -619.047736 where: bonds (distance) C4'-P energy: -122.665 bonds (distance) P-C4' energy: -139.723 flat angles C4'-P-C4' energy: -139.687 flat angles P-C4'-P energy: -72.211 tors. eta vs tors. theta energy: -144.762 Dist. restrs. and SS energy: 6.008 (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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -3002.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.337864 (E_RNA) where: Base-Base interactions energy: -2040.092 where: short stacking energy: -889.200 Base-Backbone interact. energy: 3.190 local terms energy: -966.435449 where: bonds (distance) C4'-P energy: -177.809 bonds (distance) P-C4' energy: -181.663 flat angles C4'-P-C4' energy: -201.501 flat angles P-C4'-P energy: -144.537 tors. eta vs tors. theta energy: -260.926 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2916.761036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.761036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.302628 (E_RNA) where: Base-Base interactions energy: -1981.481 where: short stacking energy: -871.285 Base-Backbone interact. energy: -3.004 local terms energy: -937.817172 where: bonds (distance) C4'-P energy: -165.407 bonds (distance) P-C4' energy: -165.251 flat angles C4'-P-C4' energy: -197.017 flat angles P-C4'-P energy: -135.235 tors. eta vs tors. theta energy: -274.907 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2886.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.085876 (E_RNA) where: Base-Base interactions energy: -2014.559 where: short stacking energy: -862.704 Base-Backbone interact. energy: -0.851 local terms energy: -872.675979 where: bonds (distance) C4'-P energy: -149.753 bonds (distance) P-C4' energy: -165.495 flat angles C4'-P-C4' energy: -175.610 flat angles P-C4'-P energy: -133.128 tors. eta vs tors. theta energy: -248.691 Dist. restrs. and SS energy: 1.965 (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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2632.351093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.351093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.881289 (E_RNA) where: Base-Base interactions energy: -1823.231 where: short stacking energy: -770.233 Base-Backbone interact. energy: -2.673 local terms energy: -809.976950 where: bonds (distance) C4'-P energy: -142.552 bonds (distance) P-C4' energy: -164.709 flat angles C4'-P-C4' energy: -170.921 flat angles P-C4'-P energy: -116.274 tors. eta vs tors. theta energy: -215.521 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2586.657322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.657322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.525000 (E_RNA) where: Base-Base interactions energy: -1746.794 where: short stacking energy: -763.702 Base-Backbone interact. energy: -3.111 local terms energy: -839.619665 where: bonds (distance) C4'-P energy: -155.471 bonds (distance) P-C4' energy: -168.278 flat angles C4'-P-C4' energy: -166.577 flat angles P-C4'-P energy: -125.296 tors. eta vs tors. theta energy: -223.998 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2509.798047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.798047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.600194 (E_RNA) where: Base-Base interactions energy: -1728.514 where: short stacking energy: -746.210 Base-Backbone interact. energy: -3.203 local terms energy: -784.883227 where: bonds (distance) C4'-P energy: -147.140 bonds (distance) P-C4' energy: -148.871 flat angles C4'-P-C4' energy: -179.977 flat angles P-C4'-P energy: -93.198 tors. eta vs tors. theta energy: -215.696 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2267.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.039545 (E_RNA) where: Base-Base interactions energy: -1552.293 where: short stacking energy: -689.942 Base-Backbone interact. energy: -0.125 local terms energy: -724.621637 where: bonds (distance) C4'-P energy: -118.515 bonds (distance) P-C4' energy: -156.041 flat angles C4'-P-C4' energy: -154.699 flat angles P-C4'-P energy: -105.043 tors. eta vs tors. theta energy: -190.324 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2184.860808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.860808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.350187 (E_RNA) where: Base-Base interactions energy: -1486.802 where: short stacking energy: -622.695 Base-Backbone interact. energy: -3.387 local terms energy: -705.161692 where: bonds (distance) C4'-P energy: -140.486 bonds (distance) P-C4' energy: -149.540 flat angles C4'-P-C4' energy: -162.727 flat angles P-C4'-P energy: -77.920 tors. eta vs tors. theta energy: -174.488 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2062.795926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.795926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.443538 (E_RNA) where: Base-Base interactions energy: -1446.617 where: short stacking energy: -591.980 Base-Backbone interact. energy: -2.791 local terms energy: -618.035620 where: bonds (distance) C4'-P energy: -130.116 bonds (distance) P-C4' energy: -111.001 flat angles C4'-P-C4' energy: -144.861 flat angles P-C4'-P energy: -80.224 tors. eta vs tors. theta energy: -151.833 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -2030.335587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.335587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.986546 (E_RNA) where: Base-Base interactions energy: -1416.123 where: short stacking energy: -590.173 Base-Backbone interact. energy: -2.397 local terms energy: -616.466224 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -121.339 flat angles C4'-P-C4' energy: -148.466 flat angles P-C4'-P energy: -92.720 tors. eta vs tors. theta energy: -145.913 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2987.991631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.991631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.933370 (E_RNA) where: Base-Base interactions energy: -2039.594 where: short stacking energy: -899.173 Base-Backbone interact. energy: -1.688 local terms energy: -949.651170 where: bonds (distance) C4'-P energy: -178.182 bonds (distance) P-C4' energy: -162.179 flat angles C4'-P-C4' energy: -207.367 flat angles P-C4'-P energy: -142.768 tors. eta vs tors. theta energy: -259.154 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2900.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.941034 (E_RNA) where: Base-Base interactions energy: -1963.599 where: short stacking energy: -880.404 Base-Backbone interact. energy: -5.243 local terms energy: -939.098825 where: bonds (distance) C4'-P energy: -177.258 bonds (distance) P-C4' energy: -175.167 flat angles C4'-P-C4' energy: -194.061 flat angles P-C4'-P energy: -123.410 tors. eta vs tors. theta energy: -269.203 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2823.641031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.641031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.745638 (E_RNA) where: Base-Base interactions energy: -1933.398 where: short stacking energy: -831.580 Base-Backbone interact. energy: 1.347 local terms energy: -895.694481 where: bonds (distance) C4'-P energy: -186.059 bonds (distance) P-C4' energy: -183.790 flat angles C4'-P-C4' energy: -169.824 flat angles P-C4'-P energy: -113.194 tors. eta vs tors. theta energy: -242.827 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2671.030242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.030242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.742296 (E_RNA) where: Base-Base interactions energy: -1832.380 where: short stacking energy: -801.287 Base-Backbone interact. energy: -3.795 local terms energy: -838.567111 where: bonds (distance) C4'-P energy: -146.921 bonds (distance) P-C4' energy: -157.592 flat angles C4'-P-C4' energy: -177.334 flat angles P-C4'-P energy: -120.595 tors. eta vs tors. theta energy: -236.126 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2456.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.699832 (E_RNA) where: Base-Base interactions energy: -1701.812 where: short stacking energy: -707.401 Base-Backbone interact. energy: -4.151 local terms energy: -758.736608 where: bonds (distance) C4'-P energy: -141.061 bonds (distance) P-C4' energy: -146.850 flat angles C4'-P-C4' energy: -179.498 flat angles P-C4'-P energy: -96.062 tors. eta vs tors. theta energy: -195.265 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2515.102767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.102767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.612806 (E_RNA) where: Base-Base interactions energy: -1742.127 where: short stacking energy: -739.930 Base-Backbone interact. energy: -2.598 local terms energy: -772.888044 where: bonds (distance) C4'-P energy: -152.207 bonds (distance) P-C4' energy: -141.709 flat angles C4'-P-C4' energy: -163.527 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -217.518 Dist. restrs. and SS energy: 2.510 (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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2264.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.892060 (E_RNA) where: Base-Base interactions energy: -1536.754 where: short stacking energy: -649.575 Base-Backbone interact. energy: 1.467 local terms energy: -735.605436 where: bonds (distance) C4'-P energy: -150.472 bonds (distance) P-C4' energy: -131.336 flat angles C4'-P-C4' energy: -179.033 flat angles P-C4'-P energy: -108.562 tors. eta vs tors. theta energy: -166.202 Dist. restrs. and SS energy: 6.298 (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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2221.526431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.526431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.956139 (E_RNA) where: Base-Base interactions energy: -1537.882 where: short stacking energy: -630.685 Base-Backbone interact. energy: 2.963 local terms energy: -700.037390 where: bonds (distance) C4'-P energy: -135.798 bonds (distance) P-C4' energy: -143.088 flat angles C4'-P-C4' energy: -152.386 flat angles P-C4'-P energy: -88.602 tors. eta vs tors. theta energy: -180.163 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2053.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.822375 (E_RNA) where: Base-Base interactions energy: -1393.850 where: short stacking energy: -561.850 Base-Backbone interact. energy: 1.440 local terms energy: -671.411587 where: bonds (distance) C4'-P energy: -148.282 bonds (distance) P-C4' energy: -131.734 flat angles C4'-P-C4' energy: -150.999 flat angles P-C4'-P energy: -102.043 tors. eta vs tors. theta energy: -138.353 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2017.077716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.077716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.195734 (E_RNA) where: Base-Base interactions energy: -1383.283 where: short stacking energy: -546.395 Base-Backbone interact. energy: -2.785 local terms energy: -637.127712 where: bonds (distance) C4'-P energy: -138.592 bonds (distance) P-C4' energy: -133.246 flat angles C4'-P-C4' energy: -152.016 flat angles P-C4'-P energy: -83.653 tors. eta vs tors. theta energy: -129.622 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2949.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.340483 (E_RNA) where: Base-Base interactions energy: -2007.291 where: short stacking energy: -874.496 Base-Backbone interact. energy: -1.261 local terms energy: -942.788540 where: bonds (distance) C4'-P energy: -149.279 bonds (distance) P-C4' energy: -181.345 flat angles C4'-P-C4' energy: -203.771 flat angles P-C4'-P energy: -138.312 tors. eta vs tors. theta energy: -270.082 Dist. restrs. and SS energy: 2.126 (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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2902.894757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.894757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.316234 (E_RNA) where: Base-Base interactions energy: -2015.260 where: short stacking energy: -882.983 Base-Backbone interact. energy: -1.158 local terms energy: -891.897488 where: bonds (distance) C4'-P energy: -155.349 bonds (distance) P-C4' energy: -152.493 flat angles C4'-P-C4' energy: -195.314 flat angles P-C4'-P energy: -130.476 tors. eta vs tors. theta energy: -258.265 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2815.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.094924 (E_RNA) where: Base-Base interactions energy: -1960.852 where: short stacking energy: -844.300 Base-Backbone interact. energy: 5.166 local terms energy: -863.409250 where: bonds (distance) C4'-P energy: -141.481 bonds (distance) P-C4' energy: -162.152 flat angles C4'-P-C4' energy: -186.023 flat angles P-C4'-P energy: -132.303 tors. eta vs tors. theta energy: -241.449 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2676.985761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.985761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.574576 (E_RNA) where: Base-Base interactions energy: -1796.289 where: short stacking energy: -790.944 Base-Backbone interact. energy: -1.018 local terms energy: -883.268521 where: bonds (distance) C4'-P energy: -146.363 bonds (distance) P-C4' energy: -180.028 flat angles C4'-P-C4' energy: -198.562 flat angles P-C4'-P energy: -122.442 tors. eta vs tors. theta energy: -235.875 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2513.188496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.188496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.134779 (E_RNA) where: Base-Base interactions energy: -1727.442 where: short stacking energy: -747.641 Base-Backbone interact. energy: 0.708 local terms energy: -792.400391 where: bonds (distance) C4'-P energy: -150.251 bonds (distance) P-C4' energy: -146.188 flat angles C4'-P-C4' energy: -174.779 flat angles P-C4'-P energy: -110.260 tors. eta vs tors. theta energy: -210.923 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2466.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.718946 (E_RNA) where: Base-Base interactions energy: -1700.524 where: short stacking energy: -714.287 Base-Backbone interact. energy: -4.322 local terms energy: -764.872486 where: bonds (distance) C4'-P energy: -125.577 bonds (distance) P-C4' energy: -137.054 flat angles C4'-P-C4' energy: -164.523 flat angles P-C4'-P energy: -124.692 tors. eta vs tors. theta energy: -213.026 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2299.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.804786 (E_RNA) where: Base-Base interactions energy: -1559.842 where: short stacking energy: -651.985 Base-Backbone interact. energy: 0.805 local terms energy: -744.767975 where: bonds (distance) C4'-P energy: -122.954 bonds (distance) P-C4' energy: -144.232 flat angles C4'-P-C4' energy: -171.417 flat angles P-C4'-P energy: -101.669 tors. eta vs tors. theta energy: -204.496 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2196.350362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.350362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.509860 (E_RNA) where: Base-Base interactions energy: -1505.614 where: short stacking energy: -614.066 Base-Backbone interact. energy: 0.200 local terms energy: -697.095429 where: bonds (distance) C4'-P energy: -136.256 bonds (distance) P-C4' energy: -134.175 flat angles C4'-P-C4' energy: -163.439 flat angles P-C4'-P energy: -94.370 tors. eta vs tors. theta energy: -168.855 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2082.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.815413 (E_RNA) where: Base-Base interactions energy: -1453.929 where: short stacking energy: -581.638 Base-Backbone interact. energy: -1.793 local terms energy: -631.093205 where: bonds (distance) C4'-P energy: -131.597 bonds (distance) P-C4' energy: -132.271 flat angles C4'-P-C4' energy: -165.220 flat angles P-C4'-P energy: -79.608 tors. eta vs tors. theta energy: -122.397 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2018.126911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.126911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.349339 (E_RNA) where: Base-Base interactions energy: -1412.995 where: short stacking energy: -594.600 Base-Backbone interact. energy: 0.755 local terms energy: -616.108845 where: bonds (distance) C4'-P energy: -118.420 bonds (distance) P-C4' energy: -127.175 flat angles C4'-P-C4' energy: -135.289 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -172.585 Dist. restrs. and SS energy: 10.222 (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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2963.963260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.963260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.683095 (E_RNA) where: Base-Base interactions energy: -2061.021 where: short stacking energy: -902.985 Base-Backbone interact. energy: -6.287 local terms energy: -899.375337 where: bonds (distance) C4'-P energy: -170.421 bonds (distance) P-C4' energy: -159.743 flat angles C4'-P-C4' energy: -187.590 flat angles P-C4'-P energy: -114.699 tors. eta vs tors. theta energy: -266.922 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2883.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.230236 (E_RNA) where: Base-Base interactions energy: -1978.123 where: short stacking energy: -846.356 Base-Backbone interact. energy: -0.521 local terms energy: -911.586060 where: bonds (distance) C4'-P energy: -165.656 bonds (distance) P-C4' energy: -169.245 flat angles C4'-P-C4' energy: -188.196 flat angles P-C4'-P energy: -131.170 tors. eta vs tors. theta energy: -257.319 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2776.105669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.105669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.154508 (E_RNA) where: Base-Base interactions energy: -1946.762 where: short stacking energy: -856.183 Base-Backbone interact. energy: -3.795 local terms energy: -828.597764 where: bonds (distance) C4'-P energy: -163.586 bonds (distance) P-C4' energy: -149.054 flat angles C4'-P-C4' energy: -174.821 flat angles P-C4'-P energy: -105.268 tors. eta vs tors. theta energy: -235.869 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2661.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.526455 (E_RNA) where: Base-Base interactions energy: -1806.245 where: short stacking energy: -771.619 Base-Backbone interact. energy: 0.191 local terms energy: -859.472346 where: bonds (distance) C4'-P energy: -162.243 bonds (distance) P-C4' energy: -168.580 flat angles C4'-P-C4' energy: -176.805 flat angles P-C4'-P energy: -123.558 tors. eta vs tors. theta energy: -228.287 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2562.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.724998 (E_RNA) where: Base-Base interactions energy: -1797.075 where: short stacking energy: -735.750 Base-Backbone interact. energy: -2.476 local terms energy: -770.173507 where: bonds (distance) C4'-P energy: -137.906 bonds (distance) P-C4' energy: -151.035 flat angles C4'-P-C4' energy: -160.392 flat angles P-C4'-P energy: -112.328 tors. eta vs tors. theta energy: -208.512 Dist. restrs. and SS energy: 7.372 (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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2496.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.399524 (E_RNA) where: Base-Base interactions energy: -1673.431 where: short stacking energy: -740.860 Base-Backbone interact. energy: -0.024 local terms energy: -830.945083 where: bonds (distance) C4'-P energy: -145.937 bonds (distance) P-C4' energy: -156.317 flat angles C4'-P-C4' energy: -185.932 flat angles P-C4'-P energy: -113.559 tors. eta vs tors. theta energy: -229.201 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2258.443531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.443531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.342284 (E_RNA) where: Base-Base interactions energy: -1516.387 where: short stacking energy: -603.089 Base-Backbone interact. energy: 2.348 local terms energy: -748.303922 where: bonds (distance) C4'-P energy: -157.227 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -164.742 flat angles P-C4'-P energy: -121.897 tors. eta vs tors. theta energy: -162.589 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2177.182507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.182507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.775935 (E_RNA) where: Base-Base interactions energy: -1505.057 where: short stacking energy: -605.467 Base-Backbone interact. energy: -6.414 local terms energy: -672.304637 where: bonds (distance) C4'-P energy: -136.933 bonds (distance) P-C4' energy: -131.056 flat angles C4'-P-C4' energy: -149.665 flat angles P-C4'-P energy: -84.560 tors. eta vs tors. theta energy: -170.091 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2148.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.162273 (E_RNA) where: Base-Base interactions energy: -1464.756 where: short stacking energy: -607.286 Base-Backbone interact. energy: -1.182 local terms energy: -696.223951 where: bonds (distance) C4'-P energy: -146.750 bonds (distance) P-C4' energy: -139.543 flat angles C4'-P-C4' energy: -153.123 flat angles P-C4'-P energy: -92.747 tors. eta vs tors. theta energy: -164.062 Dist. restrs. and SS energy: 13.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1929.895150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.243332 (E_RNA) where: Base-Base interactions energy: -1313.711 where: short stacking energy: -529.110 Base-Backbone interact. energy: 5.246 local terms energy: -633.777907 where: bonds (distance) C4'-P energy: -129.932 bonds (distance) P-C4' energy: -132.689 flat angles C4'-P-C4' energy: -150.655 flat angles P-C4'-P energy: -89.455 tors. eta vs tors. theta energy: -131.048 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: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2956.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.008577 (E_RNA) where: Base-Base interactions energy: -2023.572 where: short stacking energy: -900.746 Base-Backbone interact. energy: -3.948 local terms energy: -930.488283 where: bonds (distance) C4'-P energy: -173.825 bonds (distance) P-C4' energy: -169.230 flat angles C4'-P-C4' energy: -197.287 flat angles P-C4'-P energy: -131.633 tors. eta vs tors. theta energy: -258.513 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2910.218887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.218887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.259510 (E_RNA) where: Base-Base interactions energy: -1986.456 where: short stacking energy: -873.069 Base-Backbone interact. energy: -2.594 local terms energy: -925.209105 where: bonds (distance) C4'-P energy: -165.265 bonds (distance) P-C4' energy: -160.442 flat angles C4'-P-C4' energy: -203.110 flat angles P-C4'-P energy: -127.943 tors. eta vs tors. theta energy: -268.449 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2857.915292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.915292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.090817 (E_RNA) where: Base-Base interactions energy: -1971.691 where: short stacking energy: -841.519 Base-Backbone interact. energy: -2.964 local terms energy: -886.436612 where: bonds (distance) C4'-P energy: -139.262 bonds (distance) P-C4' energy: -162.833 flat angles C4'-P-C4' energy: -200.210 flat angles P-C4'-P energy: -131.272 tors. eta vs tors. theta energy: -252.860 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2656.558556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.558556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.345248 (E_RNA) where: Base-Base interactions energy: -1822.002 where: short stacking energy: -800.646 Base-Backbone interact. energy: -1.629 local terms energy: -836.713938 where: bonds (distance) C4'-P energy: -137.273 bonds (distance) P-C4' energy: -154.241 flat angles C4'-P-C4' energy: -184.935 flat angles P-C4'-P energy: -124.825 tors. eta vs tors. theta energy: -235.439 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2576.320407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.320407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.218682 (E_RNA) where: Base-Base interactions energy: -1801.052 where: short stacking energy: -742.916 Base-Backbone interact. energy: -2.247 local terms energy: -779.919798 where: bonds (distance) C4'-P energy: -130.146 bonds (distance) P-C4' energy: -155.318 flat angles C4'-P-C4' energy: -184.461 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -207.154 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2431.454620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.454620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.252767 (E_RNA) where: Base-Base interactions energy: -1683.723 where: short stacking energy: -708.446 Base-Backbone interact. energy: -2.666 local terms energy: -751.863364 where: bonds (distance) C4'-P energy: -143.461 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -168.282 flat angles P-C4'-P energy: -105.059 tors. eta vs tors. theta energy: -211.751 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2312.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.387435 (E_RNA) where: Base-Base interactions energy: -1595.643 where: short stacking energy: -663.399 Base-Backbone interact. energy: 3.905 local terms energy: -723.650213 where: bonds (distance) C4'-P energy: -124.068 bonds (distance) P-C4' energy: -180.427 flat angles C4'-P-C4' energy: -162.577 flat angles P-C4'-P energy: -107.269 tors. eta vs tors. theta energy: -149.309 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2150.324188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.324188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.600245 (E_RNA) where: Base-Base interactions energy: -1467.859 where: short stacking energy: -626.057 Base-Backbone interact. energy: 1.458 local terms energy: -694.198692 where: bonds (distance) C4'-P energy: -131.652 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -167.799 flat angles P-C4'-P energy: -91.505 tors. eta vs tors. theta energy: -177.564 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2122.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.291419 (E_RNA) where: Base-Base interactions energy: -1494.492 where: short stacking energy: -581.139 Base-Backbone interact. energy: -1.255 local terms energy: -631.543718 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -133.053 flat angles C4'-P-C4' energy: -144.714 flat angles P-C4'-P energy: -89.083 tors. eta vs tors. theta energy: -134.770 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1971.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.927841 (E_RNA) where: Base-Base interactions energy: -1335.316 where: short stacking energy: -546.263 Base-Backbone interact. energy: -2.503 local terms energy: -644.108976 where: bonds (distance) C4'-P energy: -130.872 bonds (distance) P-C4' energy: -137.179 flat angles C4'-P-C4' energy: -156.722 flat angles P-C4'-P energy: -91.315 tors. eta vs tors. theta energy: -128.020 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2975.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.028740 (E_RNA) where: Base-Base interactions energy: -2052.956 where: short stacking energy: -910.060 Base-Backbone interact. energy: -3.195 local terms energy: -922.877796 where: bonds (distance) C4'-P energy: -166.938 bonds (distance) P-C4' energy: -169.035 flat angles C4'-P-C4' energy: -195.613 flat angles P-C4'-P energy: -126.786 tors. eta vs tors. theta energy: -264.506 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2920.808762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.808762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.051150 (E_RNA) where: Base-Base interactions energy: -2019.790 where: short stacking energy: -874.562 Base-Backbone interact. energy: -4.212 local terms energy: -899.048948 where: bonds (distance) C4'-P energy: -172.062 bonds (distance) P-C4' energy: -159.906 flat angles C4'-P-C4' energy: -183.377 flat angles P-C4'-P energy: -127.044 tors. eta vs tors. theta energy: -256.660 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2863.388747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.388747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.007900 (E_RNA) where: Base-Base interactions energy: -1995.082 where: short stacking energy: -818.866 Base-Backbone interact. energy: -0.445 local terms energy: -872.480809 where: bonds (distance) C4'-P energy: -167.913 bonds (distance) P-C4' energy: -143.544 flat angles C4'-P-C4' energy: -194.778 flat angles P-C4'-P energy: -124.087 tors. eta vs tors. theta energy: -242.159 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2715.823602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.823602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.890691 (E_RNA) where: Base-Base interactions energy: -1854.380 where: short stacking energy: -798.034 Base-Backbone interact. energy: -5.406 local terms energy: -859.104789 where: bonds (distance) C4'-P energy: -158.302 bonds (distance) P-C4' energy: -158.886 flat angles C4'-P-C4' energy: -180.953 flat angles P-C4'-P energy: -119.104 tors. eta vs tors. theta energy: -241.859 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2515.690430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.690430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.658319 (E_RNA) where: Base-Base interactions energy: -1723.793 where: short stacking energy: -727.294 Base-Backbone interact. energy: -2.596 local terms energy: -793.268934 where: bonds (distance) C4'-P energy: -145.361 bonds (distance) P-C4' energy: -154.920 flat angles C4'-P-C4' energy: -165.388 flat angles P-C4'-P energy: -120.011 tors. eta vs tors. theta energy: -207.589 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2482.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.904844 (E_RNA) where: Base-Base interactions energy: -1701.963 where: short stacking energy: -703.547 Base-Backbone interact. energy: 1.577 local terms energy: -784.518618 where: bonds (distance) C4'-P energy: -149.553 bonds (distance) P-C4' energy: -169.853 flat angles C4'-P-C4' energy: -148.741 flat angles P-C4'-P energy: -111.185 tors. eta vs tors. theta energy: -205.186 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2322.332131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.332131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.402613 (E_RNA) where: Base-Base interactions energy: -1539.166 where: short stacking energy: -669.272 Base-Backbone interact. energy: -2.113 local terms energy: -785.123571 where: bonds (distance) C4'-P energy: -147.862 bonds (distance) P-C4' energy: -155.502 flat angles C4'-P-C4' energy: -173.758 flat angles P-C4'-P energy: -116.377 tors. eta vs tors. theta energy: -191.626 Dist. restrs. and SS energy: 4.070 (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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2187.990344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.990344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.755545 (E_RNA) where: Base-Base interactions energy: -1530.406 where: short stacking energy: -630.428 Base-Backbone interact. energy: 2.066 local terms energy: -666.415516 where: bonds (distance) C4'-P energy: -142.913 bonds (distance) P-C4' energy: -133.337 flat angles C4'-P-C4' energy: -162.010 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -153.101 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2096.108379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.108379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.647677 (E_RNA) where: Base-Base interactions energy: -1461.120 where: short stacking energy: -575.482 Base-Backbone interact. energy: 4.358 local terms energy: -643.884880 where: bonds (distance) C4'-P energy: -126.475 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -159.927 flat angles P-C4'-P energy: -77.281 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -2058.958319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.958319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.455066 (E_RNA) where: Base-Base interactions energy: -1412.710 where: short stacking energy: -560.190 Base-Backbone interact. energy: 4.601 local terms energy: -656.346134 where: bonds (distance) C4'-P energy: -124.179 bonds (distance) P-C4' energy: -135.160 flat angles C4'-P-C4' energy: -149.384 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -151.964 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2992.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.176991 (E_RNA) where: Base-Base interactions energy: -2053.760 where: short stacking energy: -898.871 Base-Backbone interact. energy: -1.537 local terms energy: -940.880215 where: bonds (distance) C4'-P energy: -172.340 bonds (distance) P-C4' energy: -177.179 flat angles C4'-P-C4' energy: -194.788 flat angles P-C4'-P energy: -124.907 tors. eta vs tors. theta energy: -271.666 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2934.161074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.161074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.205740 (E_RNA) where: Base-Base interactions energy: -2027.847 where: short stacking energy: -873.985 Base-Backbone interact. energy: -0.649 local terms energy: -908.710031 where: bonds (distance) C4'-P energy: -161.150 bonds (distance) P-C4' energy: -167.321 flat angles C4'-P-C4' energy: -199.516 flat angles P-C4'-P energy: -119.640 tors. eta vs tors. theta energy: -261.083 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2816.670072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.670072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.836013 (E_RNA) where: Base-Base interactions energy: -1942.417 where: short stacking energy: -836.144 Base-Backbone interact. energy: -3.721 local terms energy: -872.698436 where: bonds (distance) C4'-P energy: -146.733 bonds (distance) P-C4' energy: -167.063 flat angles C4'-P-C4' energy: -186.660 flat angles P-C4'-P energy: -129.196 tors. eta vs tors. theta energy: -243.047 Dist. restrs. and SS energy: 2.166 (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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2727.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.709696 (E_RNA) where: Base-Base interactions energy: -1873.864 where: short stacking energy: -833.666 Base-Backbone interact. energy: 2.819 local terms energy: -857.664776 where: bonds (distance) C4'-P energy: -141.790 bonds (distance) P-C4' energy: -167.424 flat angles C4'-P-C4' energy: -178.793 flat angles P-C4'-P energy: -121.135 tors. eta vs tors. theta energy: -248.523 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2560.273752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.273752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.669907 (E_RNA) where: Base-Base interactions energy: -1774.273 where: short stacking energy: -762.919 Base-Backbone interact. energy: -1.527 local terms energy: -791.869779 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -156.286 flat angles C4'-P-C4' energy: -173.435 flat angles P-C4'-P energy: -96.583 tors. eta vs tors. theta energy: -228.487 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2460.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.530093 (E_RNA) where: Base-Base interactions energy: -1664.112 where: short stacking energy: -726.017 Base-Backbone interact. energy: -1.173 local terms energy: -799.245119 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -152.461 flat angles C4'-P-C4' energy: -186.868 flat angles P-C4'-P energy: -115.392 tors. eta vs tors. theta energy: -229.291 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2291.439679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.439679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.451181 (E_RNA) where: Base-Base interactions energy: -1575.402 where: short stacking energy: -661.021 Base-Backbone interact. energy: -1.830 local terms energy: -718.219089 where: bonds (distance) C4'-P energy: -133.789 bonds (distance) P-C4' energy: -139.816 flat angles C4'-P-C4' energy: -153.221 flat angles P-C4'-P energy: -115.122 tors. eta vs tors. theta energy: -176.271 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2175.711029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.711029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.324814 (E_RNA) where: Base-Base interactions energy: -1528.771 where: short stacking energy: -619.652 Base-Backbone interact. energy: 0.608 local terms energy: -656.162092 where: bonds (distance) C4'-P energy: -123.117 bonds (distance) P-C4' energy: -128.222 flat angles C4'-P-C4' energy: -139.596 flat angles P-C4'-P energy: -97.691 tors. eta vs tors. theta energy: -167.535 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2072.197922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.197922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.296681 (E_RNA) where: Base-Base interactions energy: -1407.283 where: short stacking energy: -567.968 Base-Backbone interact. energy: 0.916 local terms energy: -671.929204 where: bonds (distance) C4'-P energy: -148.491 bonds (distance) P-C4' energy: -136.773 flat angles C4'-P-C4' energy: -161.438 flat angles P-C4'-P energy: -81.814 tors. eta vs tors. theta energy: -143.413 Dist. restrs. and SS energy: 6.099 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2063.366326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.366326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.114888 (E_RNA) where: Base-Base interactions energy: -1432.653 where: short stacking energy: -579.951 Base-Backbone interact. energy: 1.942 local terms energy: -636.403338 where: bonds (distance) C4'-P energy: -129.571 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -137.772 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -147.653 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2976.987094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.987094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.389425 (E_RNA) where: Base-Base interactions energy: -2040.681 where: short stacking energy: -891.665 Base-Backbone interact. energy: -2.675 local terms energy: -939.033603 where: bonds (distance) C4'-P energy: -163.610 bonds (distance) P-C4' energy: -174.534 flat angles C4'-P-C4' energy: -188.944 flat angles P-C4'-P energy: -142.165 tors. eta vs tors. theta energy: -269.781 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2948.326775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.326775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.019535 (E_RNA) where: Base-Base interactions energy: -2041.932 where: short stacking energy: -882.409 Base-Backbone interact. energy: 1.050 local terms energy: -910.137257 where: bonds (distance) C4'-P energy: -177.596 bonds (distance) P-C4' energy: -154.052 flat angles C4'-P-C4' energy: -183.615 flat angles P-C4'-P energy: -136.548 tors. eta vs tors. theta energy: -258.325 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2827.837308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.837308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.037144 (E_RNA) where: Base-Base interactions energy: -1950.680 where: short stacking energy: -845.576 Base-Backbone interact. energy: 0.404 local terms energy: -879.761410 where: bonds (distance) C4'-P energy: -158.712 bonds (distance) P-C4' energy: -163.977 flat angles C4'-P-C4' energy: -191.070 flat angles P-C4'-P energy: -126.366 tors. eta vs tors. theta energy: -239.636 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2740.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.684826 (E_RNA) where: Base-Base interactions energy: -1867.920 where: short stacking energy: -801.200 Base-Backbone interact. energy: 0.177 local terms energy: -874.942013 where: bonds (distance) C4'-P energy: -161.225 bonds (distance) P-C4' energy: -160.962 flat angles C4'-P-C4' energy: -188.512 flat angles P-C4'-P energy: -116.021 tors. eta vs tors. theta energy: -248.223 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2554.440146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.440146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.695160 (E_RNA) where: Base-Base interactions energy: -1789.967 where: short stacking energy: -737.377 Base-Backbone interact. energy: 2.412 local terms energy: -773.139717 where: bonds (distance) C4'-P energy: -138.120 bonds (distance) P-C4' energy: -164.171 flat angles C4'-P-C4' energy: -155.254 flat angles P-C4'-P energy: -105.069 tors. eta vs tors. theta energy: -210.526 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2484.372481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.372481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.074995 (E_RNA) where: Base-Base interactions energy: -1686.464 where: short stacking energy: -695.462 Base-Backbone interact. energy: -2.072 local terms energy: -799.538845 where: bonds (distance) C4'-P energy: -162.832 bonds (distance) P-C4' energy: -142.413 flat angles C4'-P-C4' energy: -163.605 flat angles P-C4'-P energy: -130.037 tors. eta vs tors. theta energy: -200.651 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2292.989449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.989449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.658539 (E_RNA) where: Base-Base interactions energy: -1557.188 where: short stacking energy: -633.115 Base-Backbone interact. energy: 1.072 local terms energy: -740.542839 where: bonds (distance) C4'-P energy: -129.124 bonds (distance) P-C4' energy: -153.811 flat angles C4'-P-C4' energy: -159.616 flat angles P-C4'-P energy: -123.916 tors. eta vs tors. theta energy: -174.076 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2167.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.524402 (E_RNA) where: Base-Base interactions energy: -1508.002 where: short stacking energy: -621.637 Base-Backbone interact. energy: 1.462 local terms energy: -669.983790 where: bonds (distance) C4'-P energy: -127.283 bonds (distance) P-C4' energy: -145.820 flat angles C4'-P-C4' energy: -158.023 flat angles P-C4'-P energy: -76.486 tors. eta vs tors. theta energy: -162.372 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2114.365773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.365773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.137333 (E_RNA) where: Base-Base interactions energy: -1410.902 where: short stacking energy: -580.782 Base-Backbone interact. energy: 0.328 local terms energy: -709.562848 where: bonds (distance) C4'-P energy: -153.179 bonds (distance) P-C4' energy: -139.646 flat angles C4'-P-C4' energy: -160.238 flat angles P-C4'-P energy: -106.747 tors. eta vs tors. theta energy: -149.753 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2028.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.424538 (E_RNA) where: Base-Base interactions energy: -1405.284 where: short stacking energy: -595.134 Base-Backbone interact. energy: -1.919 local terms energy: -627.222208 where: bonds (distance) C4'-P energy: -120.755 bonds (distance) P-C4' energy: -123.913 flat angles C4'-P-C4' energy: -144.637 flat angles P-C4'-P energy: -98.654 tors. eta vs tors. theta energy: -139.263 Dist. restrs. and SS energy: 5.657 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2983.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.484518 (E_RNA) where: Base-Base interactions energy: -2041.624 where: short stacking energy: -885.931 Base-Backbone interact. energy: -2.670 local terms energy: -948.190771 where: bonds (distance) C4'-P energy: -168.802 bonds (distance) P-C4' energy: -172.566 flat angles C4'-P-C4' energy: -181.153 flat angles P-C4'-P energy: -143.877 tors. eta vs tors. theta energy: -281.793 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2959.637312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.637312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.912918 (E_RNA) where: Base-Base interactions energy: -2053.825 where: short stacking energy: -860.177 Base-Backbone interact. energy: -3.791 local terms energy: -904.296990 where: bonds (distance) C4'-P energy: -167.555 bonds (distance) P-C4' energy: -170.172 flat angles C4'-P-C4' energy: -178.912 flat angles P-C4'-P energy: -121.095 tors. eta vs tors. theta energy: -266.564 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2777.110793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.110793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.019249 (E_RNA) where: Base-Base interactions energy: -1900.049 where: short stacking energy: -815.116 Base-Backbone interact. energy: -3.533 local terms energy: -876.437171 where: bonds (distance) C4'-P energy: -155.295 bonds (distance) P-C4' energy: -160.002 flat angles C4'-P-C4' energy: -196.523 flat angles P-C4'-P energy: -125.300 tors. eta vs tors. theta energy: -239.317 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2694.035598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.035598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.321988 (E_RNA) where: Base-Base interactions energy: -1862.589 where: short stacking energy: -785.288 Base-Backbone interact. energy: 6.600 local terms energy: -840.333445 where: bonds (distance) C4'-P energy: -160.000 bonds (distance) P-C4' energy: -132.216 flat angles C4'-P-C4' energy: -178.547 flat angles P-C4'-P energy: -123.526 tors. eta vs tors. theta energy: -246.045 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2594.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.265605 (E_RNA) where: Base-Base interactions energy: -1793.434 where: short stacking energy: -732.873 Base-Backbone interact. energy: -2.740 local terms energy: -804.091982 where: bonds (distance) C4'-P energy: -127.043 bonds (distance) P-C4' energy: -154.030 flat angles C4'-P-C4' energy: -178.491 flat angles P-C4'-P energy: -123.540 tors. eta vs tors. theta energy: -220.988 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2447.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.677017 (E_RNA) where: Base-Base interactions energy: -1669.959 where: short stacking energy: -690.357 Base-Backbone interact. energy: -2.745 local terms energy: -779.973342 where: bonds (distance) C4'-P energy: -155.487 bonds (distance) P-C4' energy: -132.552 flat angles C4'-P-C4' energy: -180.982 flat angles P-C4'-P energy: -111.815 tors. eta vs tors. theta energy: -199.138 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2291.121862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.121862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.547104 (E_RNA) where: Base-Base interactions energy: -1569.491 where: short stacking energy: -652.903 Base-Backbone interact. energy: -2.742 local terms energy: -722.314067 where: bonds (distance) C4'-P energy: -155.461 bonds (distance) P-C4' energy: -140.828 flat angles C4'-P-C4' energy: -167.651 flat angles P-C4'-P energy: -91.892 tors. eta vs tors. theta energy: -166.482 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2110.767098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.767098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.795498 (E_RNA) where: Base-Base interactions energy: -1480.645 where: short stacking energy: -601.727 Base-Backbone interact. energy: -0.126 local terms energy: -634.024341 where: bonds (distance) C4'-P energy: -122.802 bonds (distance) P-C4' energy: -140.841 flat angles C4'-P-C4' energy: -137.441 flat angles P-C4'-P energy: -75.507 tors. eta vs tors. theta energy: -157.434 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2086.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.473234 (E_RNA) where: Base-Base interactions energy: -1418.857 where: short stacking energy: -571.503 Base-Backbone interact. energy: 1.510 local terms energy: -674.125866 where: bonds (distance) C4'-P energy: -120.694 bonds (distance) P-C4' energy: -148.987 flat angles C4'-P-C4' energy: -150.766 flat angles P-C4'-P energy: -107.096 tors. eta vs tors. theta energy: -146.584 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1959.258680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.258680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.488000 (E_RNA) where: Base-Base interactions energy: -1332.551 where: short stacking energy: -535.455 Base-Backbone interact. energy: 0.934 local terms energy: -632.870515 where: bonds (distance) C4'-P energy: -137.872 bonds (distance) P-C4' energy: -126.525 flat angles C4'-P-C4' energy: -145.201 flat angles P-C4'-P energy: -92.164 tors. eta vs tors. theta energy: -131.108 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2984.438766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.438766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.569930 (E_RNA) where: Base-Base interactions energy: -2048.641 where: short stacking energy: -911.898 Base-Backbone interact. energy: 3.050 local terms energy: -945.979397 where: bonds (distance) C4'-P energy: -154.167 bonds (distance) P-C4' energy: -176.178 flat angles C4'-P-C4' energy: -193.792 flat angles P-C4'-P energy: -137.947 tors. eta vs tors. theta energy: -283.895 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2958.388977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.388977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.890218 (E_RNA) where: Base-Base interactions energy: -2053.686 where: short stacking energy: -872.122 Base-Backbone interact. energy: -4.394 local terms energy: -901.810545 where: bonds (distance) C4'-P energy: -167.277 bonds (distance) P-C4' energy: -153.940 flat angles C4'-P-C4' energy: -196.151 flat angles P-C4'-P energy: -117.569 tors. eta vs tors. theta energy: -266.873 Dist. restrs. and SS energy: 1.501 (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: 310 Temperature: 1.000000 Total energy: -2753.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.992541 (E_RNA) where: Base-Base interactions energy: -1877.480 where: short stacking energy: -819.870 Base-Backbone interact. energy: -1.629 local terms energy: -877.883600 where: bonds (distance) C4'-P energy: -152.733 bonds (distance) P-C4' energy: -145.881 flat angles C4'-P-C4' energy: -195.677 flat angles P-C4'-P energy: -136.425 tors. eta vs tors. theta energy: -247.169 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2721.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.570274 (E_RNA) where: Base-Base interactions energy: -1876.343 where: short stacking energy: -806.604 Base-Backbone interact. energy: 3.429 local terms energy: -852.656376 where: bonds (distance) C4'-P energy: -140.816 bonds (distance) P-C4' energy: -163.655 flat angles C4'-P-C4' energy: -172.773 flat angles P-C4'-P energy: -133.096 tors. eta vs tors. theta energy: -242.316 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2586.517263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.150804 (E_RNA) where: Base-Base interactions energy: -1753.613 where: short stacking energy: -732.840 Base-Backbone interact. energy: -4.556 local terms energy: -835.981785 where: bonds (distance) C4'-P energy: -139.500 bonds (distance) P-C4' energy: -157.015 flat angles C4'-P-C4' energy: -185.147 flat angles P-C4'-P energy: -130.989 tors. eta vs tors. theta energy: -223.332 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2451.108267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.108267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.449780 (E_RNA) where: Base-Base interactions energy: -1676.901 where: short stacking energy: -716.453 Base-Backbone interact. energy: 0.363 local terms energy: -779.910933 where: bonds (distance) C4'-P energy: -160.368 bonds (distance) P-C4' energy: -140.964 flat angles C4'-P-C4' energy: -160.672 flat angles P-C4'-P energy: -113.543 tors. eta vs tors. theta energy: -204.363 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2282.889431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.889431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.700402 (E_RNA) where: Base-Base interactions energy: -1572.272 where: short stacking energy: -662.457 Base-Backbone interact. energy: -0.647 local terms energy: -714.781299 where: bonds (distance) C4'-P energy: -139.281 bonds (distance) P-C4' energy: -149.160 flat angles C4'-P-C4' energy: -137.518 flat angles P-C4'-P energy: -104.914 tors. eta vs tors. theta energy: -183.908 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2147.891453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.891453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.886856 (E_RNA) where: Base-Base interactions energy: -1476.205 where: short stacking energy: -598.920 Base-Backbone interact. energy: -0.585 local terms energy: -675.096456 where: bonds (distance) C4'-P energy: -132.772 bonds (distance) P-C4' energy: -153.048 flat angles C4'-P-C4' energy: -149.735 flat angles P-C4'-P energy: -92.715 tors. eta vs tors. theta energy: -146.827 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: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2180.786699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.786699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.558495 (E_RNA) where: Base-Base interactions energy: -1504.896 where: short stacking energy: -590.834 Base-Backbone interact. energy: -3.894 local terms energy: -677.769252 where: bonds (distance) C4'-P energy: -136.249 bonds (distance) P-C4' energy: -158.590 flat angles C4'-P-C4' energy: -144.260 flat angles P-C4'-P energy: -89.937 tors. eta vs tors. theta energy: -148.733 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1981.931080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.931080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.176834 (E_RNA) where: Base-Base interactions energy: -1313.251 where: short stacking energy: -510.407 Base-Backbone interact. energy: -0.128 local terms energy: -673.797833 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -141.810 flat angles C4'-P-C4' energy: -150.158 flat angles P-C4'-P energy: -103.521 tors. eta vs tors. theta energy: -144.817 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2980.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.851834 (E_RNA) where: Base-Base interactions energy: -2052.642 where: short stacking energy: -889.186 Base-Backbone interact. energy: -3.609 local terms energy: -931.601452 where: bonds (distance) C4'-P energy: -162.616 bonds (distance) P-C4' energy: -177.579 flat angles C4'-P-C4' energy: -193.225 flat angles P-C4'-P energy: -134.115 tors. eta vs tors. theta energy: -264.066 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2940.242597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.242597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.500185 (E_RNA) where: Base-Base interactions energy: -2048.487 where: short stacking energy: -864.033 Base-Backbone interact. energy: 4.282 local terms energy: -897.295211 where: bonds (distance) C4'-P energy: -169.688 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -198.412 flat angles P-C4'-P energy: -125.035 tors. eta vs tors. theta energy: -258.411 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2806.454058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.454058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.501064 (E_RNA) where: Base-Base interactions energy: -1930.399 where: short stacking energy: -834.351 Base-Backbone interact. energy: -2.464 local terms energy: -875.637319 where: bonds (distance) C4'-P energy: -157.391 bonds (distance) P-C4' energy: -162.897 flat angles C4'-P-C4' energy: -176.556 flat angles P-C4'-P energy: -128.459 tors. eta vs tors. theta energy: -250.336 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2691.748938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.748938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.285114 (E_RNA) where: Base-Base interactions energy: -1807.754 where: short stacking energy: -758.811 Base-Backbone interact. energy: -4.997 local terms energy: -883.534536 where: bonds (distance) C4'-P energy: -162.158 bonds (distance) P-C4' energy: -171.510 flat angles C4'-P-C4' energy: -185.435 flat angles P-C4'-P energy: -129.420 tors. eta vs tors. theta energy: -235.011 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2537.032705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.032705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.631703 (E_RNA) where: Base-Base interactions energy: -1774.221 where: short stacking energy: -728.487 Base-Backbone interact. energy: -3.220 local terms energy: -771.190885 where: bonds (distance) C4'-P energy: -134.339 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -169.850 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -210.639 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2446.822053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.822053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.928016 (E_RNA) where: Base-Base interactions energy: -1696.798 where: short stacking energy: -715.411 Base-Backbone interact. energy: -2.416 local terms energy: -756.713610 where: bonds (distance) C4'-P energy: -134.113 bonds (distance) P-C4' energy: -150.445 flat angles C4'-P-C4' energy: -172.649 flat angles P-C4'-P energy: -103.525 tors. eta vs tors. theta energy: -195.982 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2297.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.456753 (E_RNA) where: Base-Base interactions energy: -1602.353 where: short stacking energy: -648.331 Base-Backbone interact. energy: 1.786 local terms energy: -700.889648 where: bonds (distance) C4'-P energy: -131.749 bonds (distance) P-C4' energy: -133.949 flat angles C4'-P-C4' energy: -177.780 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -174.055 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2142.461521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.461521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.614993 (E_RNA) where: Base-Base interactions energy: -1448.154 where: short stacking energy: -583.672 Base-Backbone interact. energy: -2.276 local terms energy: -699.184858 where: bonds (distance) C4'-P energy: -136.722 bonds (distance) P-C4' energy: -139.039 flat angles C4'-P-C4' energy: -163.663 flat angles P-C4'-P energy: -107.712 tors. eta vs tors. theta energy: -152.049 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2086.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.124586 (E_RNA) where: Base-Base interactions energy: -1443.761 where: short stacking energy: -545.924 Base-Backbone interact. energy: 1.649 local terms energy: -653.012903 where: bonds (distance) C4'-P energy: -121.447 bonds (distance) P-C4' energy: -141.891 flat angles C4'-P-C4' energy: -143.863 flat angles P-C4'-P energy: -101.091 tors. eta vs tors. theta energy: -144.721 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -2009.450203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.450203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.259894 (E_RNA) where: Base-Base interactions energy: -1376.108 where: short stacking energy: -535.119 Base-Backbone interact. energy: -4.525 local terms energy: -635.626370 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -141.443 flat angles C4'-P-C4' energy: -151.377 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -138.619 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2992.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.663796 (E_RNA) where: Base-Base interactions energy: -2057.025 where: short stacking energy: -897.970 Base-Backbone interact. energy: 0.241 local terms energy: -940.879562 where: bonds (distance) C4'-P energy: -170.434 bonds (distance) P-C4' energy: -168.199 flat angles C4'-P-C4' energy: -197.280 flat angles P-C4'-P energy: -132.433 tors. eta vs tors. theta energy: -272.535 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2926.877968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.877968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.614018 (E_RNA) where: Base-Base interactions energy: -2045.321 where: short stacking energy: -869.830 Base-Backbone interact. energy: -1.109 local terms energy: -882.183223 where: bonds (distance) C4'-P energy: -157.681 bonds (distance) P-C4' energy: -159.630 flat angles C4'-P-C4' energy: -190.005 flat angles P-C4'-P energy: -128.239 tors. eta vs tors. theta energy: -246.628 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2780.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.816277 (E_RNA) where: Base-Base interactions energy: -1910.850 where: short stacking energy: -800.985 Base-Backbone interact. energy: -0.306 local terms energy: -874.660317 where: bonds (distance) C4'-P energy: -160.771 bonds (distance) P-C4' energy: -159.016 flat angles C4'-P-C4' energy: -183.765 flat angles P-C4'-P energy: -134.850 tors. eta vs tors. theta energy: -236.258 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2669.829592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.829592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.767090 (E_RNA) where: Base-Base interactions energy: -1828.038 where: short stacking energy: -797.441 Base-Backbone interact. energy: 6.021 local terms energy: -850.750348 where: bonds (distance) C4'-P energy: -157.134 bonds (distance) P-C4' energy: -148.066 flat angles C4'-P-C4' energy: -187.267 flat angles P-C4'-P energy: -118.741 tors. eta vs tors. theta energy: -239.542 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2536.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.609588 (E_RNA) where: Base-Base interactions energy: -1769.178 where: short stacking energy: -747.239 Base-Backbone interact. energy: -0.180 local terms energy: -774.251732 where: bonds (distance) C4'-P energy: -156.458 bonds (distance) P-C4' energy: -156.998 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -98.151 tors. eta vs tors. theta energy: -201.286 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2439.119710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.119710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.855739 (E_RNA) where: Base-Base interactions energy: -1650.715 where: short stacking energy: -721.284 Base-Backbone interact. energy: -2.061 local terms energy: -790.079411 where: bonds (distance) C4'-P energy: -140.419 bonds (distance) P-C4' energy: -161.003 flat angles C4'-P-C4' energy: -171.129 flat angles P-C4'-P energy: -109.882 tors. eta vs tors. theta energy: -207.646 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2293.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.827529 (E_RNA) where: Base-Base interactions energy: -1565.808 where: short stacking energy: -661.271 Base-Backbone interact. energy: -1.701 local terms energy: -729.318488 where: bonds (distance) C4'-P energy: -126.186 bonds (distance) P-C4' energy: -154.159 flat angles C4'-P-C4' energy: -168.290 flat angles P-C4'-P energy: -106.630 tors. eta vs tors. theta energy: -174.054 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2221.058816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.058816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.890726 (E_RNA) where: Base-Base interactions energy: -1542.181 where: short stacking energy: -626.323 Base-Backbone interact. energy: -1.578 local terms energy: -684.131762 where: bonds (distance) C4'-P energy: -136.245 bonds (distance) P-C4' energy: -141.037 flat angles C4'-P-C4' energy: -136.782 flat angles P-C4'-P energy: -98.815 tors. eta vs tors. theta energy: -171.252 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2116.086574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.086574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.910847 (E_RNA) where: Base-Base interactions energy: -1464.179 where: short stacking energy: -561.847 Base-Backbone interact. energy: -1.470 local terms energy: -658.262686 where: bonds (distance) C4'-P energy: -131.778 bonds (distance) P-C4' energy: -130.036 flat angles C4'-P-C4' energy: -144.692 flat angles P-C4'-P energy: -104.316 tors. eta vs tors. theta energy: -147.441 Dist. restrs. and SS energy: 7.824 (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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1960.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.136632 (E_RNA) where: Base-Base interactions energy: -1358.674 where: short stacking energy: -525.398 Base-Backbone interact. energy: -3.277 local terms energy: -606.185431 where: bonds (distance) C4'-P energy: -135.155 bonds (distance) P-C4' energy: -125.151 flat angles C4'-P-C4' energy: -142.391 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -131.223 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2982.561546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.561546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.777078 (E_RNA) where: Base-Base interactions energy: -2044.418 where: short stacking energy: -906.576 Base-Backbone interact. energy: -1.544 local terms energy: -941.814994 where: bonds (distance) C4'-P energy: -168.944 bonds (distance) P-C4' energy: -170.304 flat angles C4'-P-C4' energy: -199.204 flat angles P-C4'-P energy: -136.708 tors. eta vs tors. theta energy: -266.655 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2992.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.548058 (E_RNA) where: Base-Base interactions energy: -2087.340 where: short stacking energy: -887.146 Base-Backbone interact. energy: -4.084 local terms energy: -903.123933 where: bonds (distance) C4'-P energy: -161.709 bonds (distance) P-C4' energy: -165.403 flat angles C4'-P-C4' energy: -195.834 flat angles P-C4'-P energy: -128.860 tors. eta vs tors. theta energy: -251.318 Dist. restrs. and SS energy: 2.201 (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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2772.393332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.393332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.227747 (E_RNA) where: Base-Base interactions energy: -1911.463 where: short stacking energy: -810.357 Base-Backbone interact. energy: 0.780 local terms energy: -864.544697 where: bonds (distance) C4'-P energy: -171.243 bonds (distance) P-C4' energy: -166.802 flat angles C4'-P-C4' energy: -183.121 flat angles P-C4'-P energy: -109.892 tors. eta vs tors. theta energy: -233.487 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2688.978569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.978569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.950319 (E_RNA) where: Base-Base interactions energy: -1829.235 where: short stacking energy: -791.082 Base-Backbone interact. energy: -2.328 local terms energy: -860.387799 where: bonds (distance) C4'-P energy: -151.715 bonds (distance) P-C4' energy: -162.662 flat angles C4'-P-C4' energy: -185.834 flat angles P-C4'-P energy: -131.155 tors. eta vs tors. theta energy: -229.023 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2583.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.558015 (E_RNA) where: Base-Base interactions energy: -1780.157 where: short stacking energy: -724.299 Base-Backbone interact. energy: 0.893 local terms energy: -812.293470 where: bonds (distance) C4'-P energy: -147.538 bonds (distance) P-C4' energy: -154.601 flat angles C4'-P-C4' energy: -196.067 flat angles P-C4'-P energy: -111.146 tors. eta vs tors. theta energy: -202.942 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2428.627996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.627996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.855547 (E_RNA) where: Base-Base interactions energy: -1674.653 where: short stacking energy: -701.045 Base-Backbone interact. energy: 3.155 local terms energy: -759.357484 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -147.932 flat angles C4'-P-C4' energy: -170.620 flat angles P-C4'-P energy: -105.778 tors. eta vs tors. theta energy: -189.526 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2302.751305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.751305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.539081 (E_RNA) where: Base-Base interactions energy: -1580.092 where: short stacking energy: -660.434 Base-Backbone interact. energy: 2.415 local terms energy: -730.862164 where: bonds (distance) C4'-P energy: -133.538 bonds (distance) P-C4' energy: -145.254 flat angles C4'-P-C4' energy: -154.122 flat angles P-C4'-P energy: -108.381 tors. eta vs tors. theta energy: -189.568 Dist. restrs. and SS energy: 5.788 (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: 313 Temperature: 1.250000 Total energy: -2215.752893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.752893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.849519 (E_RNA) where: Base-Base interactions energy: -1514.854 where: short stacking energy: -635.358 Base-Backbone interact. energy: -4.171 local terms energy: -700.824161 where: bonds (distance) C4'-P energy: -142.542 bonds (distance) P-C4' energy: -121.291 flat angles C4'-P-C4' energy: -168.456 flat angles P-C4'-P energy: -107.664 tors. eta vs tors. theta energy: -160.871 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2166.889087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.889087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.696207 (E_RNA) where: Base-Base interactions energy: -1494.367 where: short stacking energy: -605.488 Base-Backbone interact. energy: 7.664 local terms energy: -689.993148 where: bonds (distance) C4'-P energy: -143.597 bonds (distance) P-C4' energy: -148.745 flat angles C4'-P-C4' energy: -147.229 flat angles P-C4'-P energy: -90.183 tors. eta vs tors. theta energy: -160.239 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -2022.354149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.354149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.224299 (E_RNA) where: Base-Base interactions energy: -1392.547 where: short stacking energy: -549.958 Base-Backbone interact. energy: 0.083 local terms energy: -634.760742 where: bonds (distance) C4'-P energy: -98.893 bonds (distance) P-C4' energy: -150.161 flat angles C4'-P-C4' energy: -159.281 flat angles P-C4'-P energy: -96.510 tors. eta vs tors. theta energy: -129.916 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -3027.157954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.157954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.025348 (E_RNA) where: Base-Base interactions energy: -2092.324 where: short stacking energy: -903.130 Base-Backbone interact. energy: 1.023 local terms energy: -938.725053 where: bonds (distance) C4'-P energy: -175.385 bonds (distance) P-C4' energy: -176.922 flat angles C4'-P-C4' energy: -190.391 flat angles P-C4'-P energy: -133.069 tors. eta vs tors. theta energy: -262.959 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2903.262647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.262647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.258109 (E_RNA) where: Base-Base interactions energy: -1994.446 where: short stacking energy: -879.831 Base-Backbone interact. energy: -2.692 local terms energy: -912.119666 where: bonds (distance) C4'-P energy: -169.564 bonds (distance) P-C4' energy: -168.352 flat angles C4'-P-C4' energy: -181.830 flat angles P-C4'-P energy: -133.607 tors. eta vs tors. theta energy: -258.768 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2762.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.070927 (E_RNA) where: Base-Base interactions energy: -1905.811 where: short stacking energy: -820.123 Base-Backbone interact. energy: -2.252 local terms energy: -857.008010 where: bonds (distance) C4'-P energy: -149.578 bonds (distance) P-C4' energy: -173.275 flat angles C4'-P-C4' energy: -173.604 flat angles P-C4'-P energy: -116.392 tors. eta vs tors. theta energy: -244.159 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2670.464370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.464370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.213105 (E_RNA) where: Base-Base interactions energy: -1867.717 where: short stacking energy: -776.489 Base-Backbone interact. energy: 0.305 local terms energy: -804.801397 where: bonds (distance) C4'-P energy: -146.104 bonds (distance) P-C4' energy: -142.515 flat angles C4'-P-C4' energy: -171.039 flat angles P-C4'-P energy: -125.078 tors. eta vs tors. theta energy: -220.065 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2552.979793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.979793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.864611 (E_RNA) where: Base-Base interactions energy: -1755.424 where: short stacking energy: -739.156 Base-Backbone interact. energy: -2.139 local terms energy: -803.301662 where: bonds (distance) C4'-P energy: -129.109 bonds (distance) P-C4' energy: -154.006 flat angles C4'-P-C4' energy: -179.244 flat angles P-C4'-P energy: -119.676 tors. eta vs tors. theta energy: -221.267 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2395.919070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.919070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.837712 (E_RNA) where: Base-Base interactions energy: -1630.108 where: short stacking energy: -697.897 Base-Backbone interact. energy: -1.698 local terms energy: -769.032225 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -173.009 flat angles C4'-P-C4' energy: -171.658 flat angles P-C4'-P energy: -100.856 tors. eta vs tors. theta energy: -189.068 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2334.349309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.349309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.486588 (E_RNA) where: Base-Base interactions energy: -1602.345 where: short stacking energy: -658.506 Base-Backbone interact. energy: -0.679 local terms energy: -734.462601 where: bonds (distance) C4'-P energy: -118.733 bonds (distance) P-C4' energy: -146.044 flat angles C4'-P-C4' energy: -161.521 flat angles P-C4'-P energy: -112.964 tors. eta vs tors. theta energy: -195.201 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2207.888754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.888754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.932594 (E_RNA) where: Base-Base interactions energy: -1515.446 where: short stacking energy: -613.898 Base-Backbone interact. energy: -0.775 local terms energy: -694.711753 where: bonds (distance) C4'-P energy: -131.301 bonds (distance) P-C4' energy: -138.727 flat angles C4'-P-C4' energy: -168.294 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -160.656 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2152.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.629665 (E_RNA) where: Base-Base interactions energy: -1511.379 where: short stacking energy: -602.309 Base-Backbone interact. energy: -3.162 local terms energy: -642.088733 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -129.289 flat angles C4'-P-C4' energy: -137.409 flat angles P-C4'-P energy: -97.593 tors. eta vs tors. theta energy: -156.536 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -2035.614473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.614473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.966570 (E_RNA) where: Base-Base interactions energy: -1387.869 where: short stacking energy: -550.020 Base-Backbone interact. energy: -3.420 local terms energy: -654.677768 where: bonds (distance) C4'-P energy: -126.716 bonds (distance) P-C4' energy: -142.499 flat angles C4'-P-C4' energy: -141.555 flat angles P-C4'-P energy: -106.200 tors. eta vs tors. theta energy: -137.708 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -3030.884490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.884490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.896303 (E_RNA) where: Base-Base interactions energy: -2113.301 where: short stacking energy: -912.330 Base-Backbone interact. energy: -6.736 local terms energy: -912.859689 where: bonds (distance) C4'-P energy: -168.718 bonds (distance) P-C4' energy: -178.957 flat angles C4'-P-C4' energy: -190.676 flat angles P-C4'-P energy: -123.685 tors. eta vs tors. theta energy: -250.824 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2925.327672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.327672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.451345 (E_RNA) where: Base-Base interactions energy: -2012.066 where: short stacking energy: -871.050 Base-Backbone interact. energy: -0.344 local terms energy: -918.042085 where: bonds (distance) C4'-P energy: -174.857 bonds (distance) P-C4' energy: -157.384 flat angles C4'-P-C4' energy: -190.934 flat angles P-C4'-P energy: -135.957 tors. eta vs tors. theta energy: -258.910 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2793.850182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.850182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.664237 (E_RNA) where: Base-Base interactions energy: -1932.834 where: short stacking energy: -833.554 Base-Backbone interact. energy: -4.160 local terms energy: -859.670923 where: bonds (distance) C4'-P energy: -152.283 bonds (distance) P-C4' energy: -164.337 flat angles C4'-P-C4' energy: -170.078 flat angles P-C4'-P energy: -126.285 tors. eta vs tors. theta energy: -246.689 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2692.500181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.500181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.431254 (E_RNA) where: Base-Base interactions energy: -1858.343 where: short stacking energy: -822.238 Base-Backbone interact. energy: 3.803 local terms energy: -840.891848 where: bonds (distance) C4'-P energy: -151.184 bonds (distance) P-C4' energy: -149.051 flat angles C4'-P-C4' energy: -191.135 flat angles P-C4'-P energy: -118.445 tors. eta vs tors. theta energy: -231.076 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2612.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.234904 (E_RNA) where: Base-Base interactions energy: -1815.528 where: short stacking energy: -765.603 Base-Backbone interact. energy: -3.226 local terms energy: -799.480550 where: bonds (distance) C4'-P energy: -144.252 bonds (distance) P-C4' energy: -146.441 flat angles C4'-P-C4' energy: -184.935 flat angles P-C4'-P energy: -103.541 tors. eta vs tors. theta energy: -220.311 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2407.529168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.529168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.618956 (E_RNA) where: Base-Base interactions energy: -1654.237 where: short stacking energy: -705.670 Base-Backbone interact. energy: -1.591 local terms energy: -755.791438 where: bonds (distance) C4'-P energy: -133.410 bonds (distance) P-C4' energy: -148.822 flat angles C4'-P-C4' energy: -154.622 flat angles P-C4'-P energy: -126.903 tors. eta vs tors. theta energy: -192.034 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2330.447163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.447163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.461538 (E_RNA) where: Base-Base interactions energy: -1591.164 where: short stacking energy: -663.702 Base-Backbone interact. energy: -0.211 local terms energy: -743.086066 where: bonds (distance) C4'-P energy: -145.434 bonds (distance) P-C4' energy: -146.470 flat angles C4'-P-C4' energy: -168.883 flat angles P-C4'-P energy: -108.020 tors. eta vs tors. theta energy: -174.279 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2216.357776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.357776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.217613 (E_RNA) where: Base-Base interactions energy: -1555.346 where: short stacking energy: -639.121 Base-Backbone interact. energy: -1.987 local terms energy: -661.884156 where: bonds (distance) C4'-P energy: -138.857 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -147.721 flat angles P-C4'-P energy: -87.035 tors. eta vs tors. theta energy: -169.898 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2141.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.796480 (E_RNA) where: Base-Base interactions energy: -1485.705 where: short stacking energy: -614.850 Base-Backbone interact. energy: -0.357 local terms energy: -666.734792 where: bonds (distance) C4'-P energy: -130.986 bonds (distance) P-C4' energy: -126.682 flat angles C4'-P-C4' energy: -146.356 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -167.134 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -2023.782875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.782875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.859482 (E_RNA) where: Base-Base interactions energy: -1380.805 where: short stacking energy: -563.247 Base-Backbone interact. energy: 2.702 local terms energy: -652.755812 where: bonds (distance) C4'-P energy: -131.288 bonds (distance) P-C4' energy: -121.592 flat angles C4'-P-C4' energy: -136.110 flat angles P-C4'-P energy: -112.029 tors. eta vs tors. theta energy: -151.736 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3027.899152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.899152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.692358 (E_RNA) where: Base-Base interactions energy: -2109.004 where: short stacking energy: -900.815 Base-Backbone interact. energy: -1.324 local terms energy: -919.364023 where: bonds (distance) C4'-P energy: -148.603 bonds (distance) P-C4' energy: -176.956 flat angles C4'-P-C4' energy: -200.360 flat angles P-C4'-P energy: -126.424 tors. eta vs tors. theta energy: -267.021 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2938.833491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.833491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.461458 (E_RNA) where: Base-Base interactions energy: -2016.252 where: short stacking energy: -869.194 Base-Backbone interact. energy: -0.581 local terms energy: -926.628152 where: bonds (distance) C4'-P energy: -184.192 bonds (distance) P-C4' energy: -164.402 flat angles C4'-P-C4' energy: -185.416 flat angles P-C4'-P energy: -130.256 tors. eta vs tors. theta energy: -262.361 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2773.302654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.302654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.785214 (E_RNA) where: Base-Base interactions energy: -1922.124 where: short stacking energy: -815.056 Base-Backbone interact. energy: -1.966 local terms energy: -853.695010 where: bonds (distance) C4'-P energy: -161.784 bonds (distance) P-C4' energy: -143.598 flat angles C4'-P-C4' energy: -191.883 flat angles P-C4'-P energy: -120.787 tors. eta vs tors. theta energy: -235.644 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2684.091007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.298815 (E_RNA) where: Base-Base interactions energy: -1853.479 where: short stacking energy: -821.843 Base-Backbone interact. energy: 3.436 local terms energy: -836.255844 where: bonds (distance) C4'-P energy: -150.335 bonds (distance) P-C4' energy: -150.881 flat angles C4'-P-C4' energy: -186.861 flat angles P-C4'-P energy: -111.709 tors. eta vs tors. theta energy: -236.471 Dist. restrs. and SS energy: 2.208 (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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2592.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.662518 (E_RNA) where: Base-Base interactions energy: -1787.960 where: short stacking energy: -749.626 Base-Backbone interact. energy: -3.300 local terms energy: -806.402778 where: bonds (distance) C4'-P energy: -135.557 bonds (distance) P-C4' energy: -163.512 flat angles C4'-P-C4' energy: -174.922 flat angles P-C4'-P energy: -119.790 tors. eta vs tors. theta energy: -212.623 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2414.813889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.813889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.149786 (E_RNA) where: Base-Base interactions energy: -1642.333 where: short stacking energy: -717.654 Base-Backbone interact. energy: -0.849 local terms energy: -774.967459 where: bonds (distance) C4'-P energy: -130.889 bonds (distance) P-C4' energy: -153.147 flat angles C4'-P-C4' energy: -171.616 flat angles P-C4'-P energy: -111.544 tors. eta vs tors. theta energy: -207.771 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2307.522860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.522860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.893533 (E_RNA) where: Base-Base interactions energy: -1581.171 where: short stacking energy: -642.940 Base-Backbone interact. energy: 0.567 local terms energy: -728.289371 where: bonds (distance) C4'-P energy: -157.142 bonds (distance) P-C4' energy: -150.363 flat angles C4'-P-C4' energy: -152.069 flat angles P-C4'-P energy: -105.871 tors. eta vs tors. theta energy: -162.845 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2237.271463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.271463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.819960 (E_RNA) where: Base-Base interactions energy: -1532.235 where: short stacking energy: -628.009 Base-Backbone interact. energy: -0.281 local terms energy: -707.304506 where: bonds (distance) C4'-P energy: -121.236 bonds (distance) P-C4' energy: -163.821 flat angles C4'-P-C4' energy: -163.679 flat angles P-C4'-P energy: -89.754 tors. eta vs tors. theta energy: -168.814 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2085.368421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.368421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.222265 (E_RNA) where: Base-Base interactions energy: -1463.269 where: short stacking energy: -592.169 Base-Backbone interact. energy: -2.840 local terms energy: -644.113369 where: bonds (distance) C4'-P energy: -138.419 bonds (distance) P-C4' energy: -155.432 flat angles C4'-P-C4' energy: -123.113 flat angles P-C4'-P energy: -80.348 tors. eta vs tors. theta energy: -146.802 Dist. restrs. and SS energy: 24.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1977.721870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.721870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.649000 (E_RNA) where: Base-Base interactions energy: -1374.612 where: short stacking energy: -576.054 Base-Backbone interact. energy: -1.476 local terms energy: -612.561749 where: bonds (distance) C4'-P energy: -105.086 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -135.206 flat angles P-C4'-P energy: -87.532 tors. eta vs tors. theta energy: -156.389 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -3037.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.044889 (E_RNA) where: Base-Base interactions energy: -2095.772 where: short stacking energy: -886.876 Base-Backbone interact. energy: -2.607 local terms energy: -940.665781 where: bonds (distance) C4'-P energy: -162.331 bonds (distance) P-C4' energy: -175.845 flat angles C4'-P-C4' energy: -202.736 flat angles P-C4'-P energy: -141.634 tors. eta vs tors. theta energy: -258.120 Dist. restrs. and SS energy: 1.601 (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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2942.267953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.267953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.875183 (E_RNA) where: Base-Base interactions energy: -2037.706 where: short stacking energy: -878.688 Base-Backbone interact. energy: -3.570 local terms energy: -904.599835 where: bonds (distance) C4'-P energy: -159.232 bonds (distance) P-C4' energy: -167.200 flat angles C4'-P-C4' energy: -190.604 flat angles P-C4'-P energy: -122.895 tors. eta vs tors. theta energy: -264.669 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2815.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.827322 (E_RNA) where: Base-Base interactions energy: -1926.184 where: short stacking energy: -832.613 Base-Backbone interact. energy: -0.894 local terms energy: -892.749162 where: bonds (distance) C4'-P energy: -161.253 bonds (distance) P-C4' energy: -162.596 flat angles C4'-P-C4' energy: -184.649 flat angles P-C4'-P energy: -134.118 tors. eta vs tors. theta energy: -250.133 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2683.880360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.880360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.463020 (E_RNA) where: Base-Base interactions energy: -1838.422 where: short stacking energy: -787.883 Base-Backbone interact. energy: -1.296 local terms energy: -846.744922 where: bonds (distance) C4'-P energy: -160.996 bonds (distance) P-C4' energy: -142.636 flat angles C4'-P-C4' energy: -189.746 flat angles P-C4'-P energy: -112.899 tors. eta vs tors. theta energy: -240.468 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2540.472643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.472643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.421589 (E_RNA) where: Base-Base interactions energy: -1748.333 where: short stacking energy: -727.452 Base-Backbone interact. energy: -2.622 local terms energy: -798.466630 where: bonds (distance) C4'-P energy: -164.468 bonds (distance) P-C4' energy: -143.132 flat angles C4'-P-C4' energy: -170.803 flat angles P-C4'-P energy: -108.171 tors. eta vs tors. theta energy: -211.893 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2450.456652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.456652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.913395 (E_RNA) where: Base-Base interactions energy: -1647.500 where: short stacking energy: -695.803 Base-Backbone interact. energy: -0.565 local terms energy: -805.848581 where: bonds (distance) C4'-P energy: -152.337 bonds (distance) P-C4' energy: -155.049 flat angles C4'-P-C4' energy: -176.242 flat angles P-C4'-P energy: -110.958 tors. eta vs tors. theta energy: -211.263 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2292.935398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.935398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.302219 (E_RNA) where: Base-Base interactions energy: -1583.881 where: short stacking energy: -650.472 Base-Backbone interact. energy: -1.629 local terms energy: -709.792312 where: bonds (distance) C4'-P energy: -136.824 bonds (distance) P-C4' energy: -137.139 flat angles C4'-P-C4' energy: -153.919 flat angles P-C4'-P energy: -94.767 tors. eta vs tors. theta energy: -187.145 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2176.889762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.889762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.916909 (E_RNA) where: Base-Base interactions energy: -1481.531 where: short stacking energy: -598.061 Base-Backbone interact. energy: -2.018 local terms energy: -698.367219 where: bonds (distance) C4'-P energy: -124.091 bonds (distance) P-C4' energy: -145.956 flat angles C4'-P-C4' energy: -161.503 flat angles P-C4'-P energy: -110.417 tors. eta vs tors. theta energy: -156.401 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2146.712593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.712593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.140300 (E_RNA) where: Base-Base interactions energy: -1495.080 where: short stacking energy: -595.098 Base-Backbone interact. energy: 1.149 local terms energy: -660.209641 where: bonds (distance) C4'-P energy: -124.350 bonds (distance) P-C4' energy: -157.646 flat angles C4'-P-C4' energy: -140.797 flat angles P-C4'-P energy: -85.381 tors. eta vs tors. theta energy: -152.037 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1966.274182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.274182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.927229 (E_RNA) where: Base-Base interactions energy: -1378.830 where: short stacking energy: -527.496 Base-Backbone interact. energy: -3.126 local terms energy: -591.971750 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -118.902 flat angles C4'-P-C4' energy: -147.489 flat angles P-C4'-P energy: -74.013 tors. eta vs tors. theta energy: -132.574 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3042.980483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.980483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.751212 (E_RNA) where: Base-Base interactions energy: -2120.986 where: short stacking energy: -893.012 Base-Backbone interact. energy: 1.204 local terms energy: -925.968499 where: bonds (distance) C4'-P energy: -168.678 bonds (distance) P-C4' energy: -174.701 flat angles C4'-P-C4' energy: -197.185 flat angles P-C4'-P energy: -125.384 tors. eta vs tors. theta energy: -260.020 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2942.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.559017 (E_RNA) where: Base-Base interactions energy: -2049.155 where: short stacking energy: -895.331 Base-Backbone interact. energy: -2.700 local terms energy: -896.703484 where: bonds (distance) C4'-P energy: -140.389 bonds (distance) P-C4' energy: -163.313 flat angles C4'-P-C4' energy: -193.087 flat angles P-C4'-P energy: -125.441 tors. eta vs tors. theta energy: -274.474 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2796.362036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.362036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.354779 (E_RNA) where: Base-Base interactions energy: -1889.350 where: short stacking energy: -824.589 Base-Backbone interact. energy: -0.776 local terms energy: -910.229020 where: bonds (distance) C4'-P energy: -170.900 bonds (distance) P-C4' energy: -168.671 flat angles C4'-P-C4' energy: -194.806 flat angles P-C4'-P energy: -127.647 tors. eta vs tors. theta energy: -248.204 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2704.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.741992 (E_RNA) where: Base-Base interactions energy: -1866.687 where: short stacking energy: -808.701 Base-Backbone interact. energy: -3.497 local terms energy: -836.557794 where: bonds (distance) C4'-P energy: -171.081 bonds (distance) P-C4' energy: -126.916 flat angles C4'-P-C4' energy: -189.565 flat angles P-C4'-P energy: -126.199 tors. eta vs tors. theta energy: -222.797 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2535.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.592778 (E_RNA) where: Base-Base interactions energy: -1754.096 where: short stacking energy: -726.267 Base-Backbone interact. energy: -1.612 local terms energy: -786.884775 where: bonds (distance) C4'-P energy: -145.277 bonds (distance) P-C4' energy: -148.188 flat angles C4'-P-C4' energy: -169.579 flat angles P-C4'-P energy: -117.899 tors. eta vs tors. theta energy: -205.941 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2412.463832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.463832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.110765 (E_RNA) where: Base-Base interactions energy: -1637.351 where: short stacking energy: -686.422 Base-Backbone interact. energy: 5.680 local terms energy: -783.438958 where: bonds (distance) C4'-P energy: -148.116 bonds (distance) P-C4' energy: -142.409 flat angles C4'-P-C4' energy: -172.052 flat angles P-C4'-P energy: -115.860 tors. eta vs tors. theta energy: -205.002 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2300.890504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.890504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.108829 (E_RNA) where: Base-Base interactions energy: -1559.924 where: short stacking energy: -658.904 Base-Backbone interact. energy: -2.028 local terms energy: -742.156986 where: bonds (distance) C4'-P energy: -149.316 bonds (distance) P-C4' energy: -160.330 flat angles C4'-P-C4' energy: -157.383 flat angles P-C4'-P energy: -108.897 tors. eta vs tors. theta energy: -166.230 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2254.637979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.637979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.538705 (E_RNA) where: Base-Base interactions energy: -1550.396 where: short stacking energy: -650.724 Base-Backbone interact. energy: -2.738 local terms energy: -706.404300 where: bonds (distance) C4'-P energy: -138.475 bonds (distance) P-C4' energy: -138.213 flat angles C4'-P-C4' energy: -162.918 flat angles P-C4'-P energy: -92.089 tors. eta vs tors. theta energy: -174.710 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2099.215542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.215542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.979890 (E_RNA) where: Base-Base interactions energy: -1474.543 where: short stacking energy: -639.039 Base-Backbone interact. energy: -5.069 local terms energy: -629.367818 where: bonds (distance) C4'-P energy: -120.460 bonds (distance) P-C4' energy: -114.662 flat angles C4'-P-C4' energy: -136.008 flat angles P-C4'-P energy: -96.238 tors. eta vs tors. theta energy: -162.000 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -2046.605313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.605313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.385487 (E_RNA) where: Base-Base interactions energy: -1426.049 where: short stacking energy: -593.758 Base-Backbone interact. energy: -2.681 local terms energy: -626.655001 where: bonds (distance) C4'-P energy: -118.474 bonds (distance) P-C4' energy: -122.722 flat angles C4'-P-C4' energy: -157.589 flat angles P-C4'-P energy: -85.415 tors. eta vs tors. theta energy: -142.455 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -3008.228782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.228782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.061984 (E_RNA) where: Base-Base interactions energy: -2073.563 where: short stacking energy: -883.536 Base-Backbone interact. energy: 0.193 local terms energy: -936.692371 where: bonds (distance) C4'-P energy: -174.989 bonds (distance) P-C4' energy: -183.995 flat angles C4'-P-C4' energy: -195.172 flat angles P-C4'-P energy: -130.623 tors. eta vs tors. theta energy: -251.913 Dist. restrs. and SS energy: 1.833 (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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2967.388396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.388396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.965206 (E_RNA) where: Base-Base interactions energy: -2028.244 where: short stacking energy: -889.863 Base-Backbone interact. energy: -1.500 local terms energy: -943.221195 where: bonds (distance) C4'-P energy: -170.377 bonds (distance) P-C4' energy: -160.928 flat angles C4'-P-C4' energy: -202.693 flat angles P-C4'-P energy: -137.648 tors. eta vs tors. theta energy: -271.577 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2788.126838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.126139 (E_RNA) where: Base-Base interactions energy: -1902.114 where: short stacking energy: -813.700 Base-Backbone interact. energy: -3.115 local terms energy: -886.897666 where: bonds (distance) C4'-P energy: -151.942 bonds (distance) P-C4' energy: -165.493 flat angles C4'-P-C4' energy: -203.764 flat angles P-C4'-P energy: -127.030 tors. eta vs tors. theta energy: -238.669 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2718.195538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.195538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.215440 (E_RNA) where: Base-Base interactions energy: -1849.357 where: short stacking energy: -799.212 Base-Backbone interact. energy: -5.817 local terms energy: -866.041150 where: bonds (distance) C4'-P energy: -159.086 bonds (distance) P-C4' energy: -147.411 flat angles C4'-P-C4' energy: -182.057 flat angles P-C4'-P energy: -123.211 tors. eta vs tors. theta energy: -254.277 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2562.387498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.387498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.225927 (E_RNA) where: Base-Base interactions energy: -1766.884 where: short stacking energy: -769.755 Base-Backbone interact. energy: -2.955 local terms energy: -796.386934 where: bonds (distance) C4'-P energy: -130.421 bonds (distance) P-C4' energy: -169.237 flat angles C4'-P-C4' energy: -157.160 flat angles P-C4'-P energy: -119.367 tors. eta vs tors. theta energy: -220.202 Dist. restrs. and SS energy: 3.838 (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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2331.519541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.519541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.515610 (E_RNA) where: Base-Base interactions energy: -1599.728 where: short stacking energy: -670.781 Base-Backbone interact. energy: -0.275 local terms energy: -733.512285 where: bonds (distance) C4'-P energy: -147.046 bonds (distance) P-C4' energy: -151.232 flat angles C4'-P-C4' energy: -148.648 flat angles P-C4'-P energy: -108.342 tors. eta vs tors. theta energy: -178.244 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2373.068264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.068264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.321557 (E_RNA) where: Base-Base interactions energy: -1665.151 where: short stacking energy: -702.264 Base-Backbone interact. energy: 7.451 local terms energy: -723.621170 where: bonds (distance) C4'-P energy: -126.946 bonds (distance) P-C4' energy: -127.854 flat angles C4'-P-C4' energy: -159.915 flat angles P-C4'-P energy: -107.306 tors. eta vs tors. theta energy: -201.601 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2175.380020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.380020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.344219 (E_RNA) where: Base-Base interactions energy: -1512.308 where: short stacking energy: -603.067 Base-Backbone interact. energy: -0.365 local terms energy: -666.671303 where: bonds (distance) C4'-P energy: -155.913 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -161.180 flat angles P-C4'-P energy: -91.728 tors. eta vs tors. theta energy: -137.472 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2157.143619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.545479 (E_RNA) where: Base-Base interactions energy: -1525.786 where: short stacking energy: -643.013 Base-Backbone interact. energy: 1.652 local terms energy: -638.411828 where: bonds (distance) C4'-P energy: -126.881 bonds (distance) P-C4' energy: -116.213 flat angles C4'-P-C4' energy: -139.675 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -173.202 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -2030.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.164624 (E_RNA) where: Base-Base interactions energy: -1438.444 where: short stacking energy: -612.568 Base-Backbone interact. energy: -3.424 local terms energy: -604.296842 where: bonds (distance) C4'-P energy: -103.271 bonds (distance) P-C4' energy: -148.837 flat angles C4'-P-C4' energy: -153.812 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -135.448 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -3010.782413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.782413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.428076 (E_RNA) where: Base-Base interactions energy: -2089.225 where: short stacking energy: -872.890 Base-Backbone interact. energy: -4.753 local terms energy: -918.450418 where: bonds (distance) C4'-P energy: -161.417 bonds (distance) P-C4' energy: -188.785 flat angles C4'-P-C4' energy: -188.853 flat angles P-C4'-P energy: -125.635 tors. eta vs tors. theta energy: -253.760 Dist. restrs. and SS energy: 1.646 (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: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2898.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.043209 (E_RNA) where: Base-Base interactions energy: -1984.287 where: short stacking energy: -859.809 Base-Backbone interact. energy: -3.653 local terms energy: -917.103256 where: bonds (distance) C4'-P energy: -170.957 bonds (distance) P-C4' energy: -170.734 flat angles C4'-P-C4' energy: -180.030 flat angles P-C4'-P energy: -128.176 tors. eta vs tors. theta energy: -267.206 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2789.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.806200 (E_RNA) where: Base-Base interactions energy: -1924.831 where: short stacking energy: -839.258 Base-Backbone interact. energy: -3.971 local terms energy: -863.003497 where: bonds (distance) C4'-P energy: -157.319 bonds (distance) P-C4' energy: -146.614 flat angles C4'-P-C4' energy: -176.178 flat angles P-C4'-P energy: -125.961 tors. eta vs tors. theta energy: -256.931 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2701.802221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.802221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.562736 (E_RNA) where: Base-Base interactions energy: -1842.740 where: short stacking energy: -801.817 Base-Backbone interact. energy: -2.722 local terms energy: -859.100648 where: bonds (distance) C4'-P energy: -155.258 bonds (distance) P-C4' energy: -161.999 flat angles C4'-P-C4' energy: -192.482 flat angles P-C4'-P energy: -106.391 tors. eta vs tors. theta energy: -242.970 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2529.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.329746 (E_RNA) where: Base-Base interactions energy: -1727.530 where: short stacking energy: -730.830 Base-Backbone interact. energy: 2.815 local terms energy: -809.615453 where: bonds (distance) C4'-P energy: -163.381 bonds (distance) P-C4' energy: -162.918 flat angles C4'-P-C4' energy: -171.684 flat angles P-C4'-P energy: -109.454 tors. eta vs tors. theta energy: -202.179 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2334.255597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.255597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.797237 (E_RNA) where: Base-Base interactions energy: -1604.788 where: short stacking energy: -644.881 Base-Backbone interact. energy: 0.084 local terms energy: -733.093450 where: bonds (distance) C4'-P energy: -127.295 bonds (distance) P-C4' energy: -149.981 flat angles C4'-P-C4' energy: -176.304 flat angles P-C4'-P energy: -107.016 tors. eta vs tors. theta energy: -172.498 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2321.908874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.908874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.198719 (E_RNA) where: Base-Base interactions energy: -1614.128 where: short stacking energy: -663.485 Base-Backbone interact. energy: 7.511 local terms energy: -719.581678 where: bonds (distance) C4'-P energy: -125.253 bonds (distance) P-C4' energy: -136.329 flat angles C4'-P-C4' energy: -157.435 flat angles P-C4'-P energy: -109.636 tors. eta vs tors. theta energy: -190.929 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2157.827216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.827216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.270871 (E_RNA) where: Base-Base interactions energy: -1511.960 where: short stacking energy: -607.859 Base-Backbone interact. energy: -1.447 local terms energy: -647.863212 where: bonds (distance) C4'-P energy: -129.446 bonds (distance) P-C4' energy: -138.337 flat angles C4'-P-C4' energy: -140.194 flat angles P-C4'-P energy: -74.108 tors. eta vs tors. theta energy: -165.779 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2150.684931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.684931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.125172 (E_RNA) where: Base-Base interactions energy: -1474.051 where: short stacking energy: -605.283 Base-Backbone interact. energy: -3.662 local terms energy: -680.411534 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -135.764 flat angles C4'-P-C4' energy: -154.433 flat angles P-C4'-P energy: -82.549 tors. eta vs tors. theta energy: -174.345 Dist. restrs. and SS energy: 7.440 (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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1967.724551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.724551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.197659 (E_RNA) where: Base-Base interactions energy: -1350.427 where: short stacking energy: -524.071 Base-Backbone interact. energy: -4.520 local terms energy: -617.250089 where: bonds (distance) C4'-P energy: -125.990 bonds (distance) P-C4' energy: -136.070 flat angles C4'-P-C4' energy: -153.747 flat angles P-C4'-P energy: -71.449 tors. eta vs tors. theta energy: -129.993 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2997.166061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.166061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.472794 (E_RNA) where: Base-Base interactions energy: -2072.444 where: short stacking energy: -876.935 Base-Backbone interact. energy: -1.295 local terms energy: -924.733251 where: bonds (distance) C4'-P energy: -170.720 bonds (distance) P-C4' energy: -169.830 flat angles C4'-P-C4' energy: -196.659 flat angles P-C4'-P energy: -131.468 tors. eta vs tors. theta energy: -256.057 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2926.661062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.661062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.708669 (E_RNA) where: Base-Base interactions energy: -2031.251 where: short stacking energy: -880.074 Base-Backbone interact. energy: -3.837 local terms energy: -895.620782 where: bonds (distance) C4'-P energy: -143.738 bonds (distance) P-C4' energy: -166.965 flat angles C4'-P-C4' energy: -193.186 flat angles P-C4'-P energy: -131.130 tors. eta vs tors. theta energy: -260.601 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2821.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.472983 (E_RNA) where: Base-Base interactions energy: -1947.362 where: short stacking energy: -842.173 Base-Backbone interact. energy: -4.984 local terms energy: -872.127137 where: bonds (distance) C4'-P energy: -164.735 bonds (distance) P-C4' energy: -161.818 flat angles C4'-P-C4' energy: -184.588 flat angles P-C4'-P energy: -115.946 tors. eta vs tors. theta energy: -245.039 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2677.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.048933 (E_RNA) where: Base-Base interactions energy: -1804.650 where: short stacking energy: -788.641 Base-Backbone interact. energy: -2.808 local terms energy: -872.591142 where: bonds (distance) C4'-P energy: -167.235 bonds (distance) P-C4' energy: -160.625 flat angles C4'-P-C4' energy: -188.123 flat angles P-C4'-P energy: -131.351 tors. eta vs tors. theta energy: -225.258 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2549.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.005856 (E_RNA) where: Base-Base interactions energy: -1747.738 where: short stacking energy: -723.889 Base-Backbone interact. energy: -1.860 local terms energy: -804.407782 where: bonds (distance) C4'-P energy: -168.862 bonds (distance) P-C4' energy: -158.658 flat angles C4'-P-C4' energy: -173.748 flat angles P-C4'-P energy: -87.180 tors. eta vs tors. theta energy: -215.959 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: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2362.125813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.125813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.766621 (E_RNA) where: Base-Base interactions energy: -1616.527 where: short stacking energy: -695.575 Base-Backbone interact. energy: 3.504 local terms energy: -752.743485 where: bonds (distance) C4'-P energy: -146.183 bonds (distance) P-C4' energy: -143.419 flat angles C4'-P-C4' energy: -168.637 flat angles P-C4'-P energy: -109.835 tors. eta vs tors. theta energy: -184.669 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2306.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.855407 (E_RNA) where: Base-Base interactions energy: -1543.956 where: short stacking energy: -655.644 Base-Backbone interact. energy: 1.556 local terms energy: -768.455038 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -148.251 flat angles C4'-P-C4' energy: -167.070 flat angles P-C4'-P energy: -118.638 tors. eta vs tors. theta energy: -195.778 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2206.743867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.094252 (E_RNA) where: Base-Base interactions energy: -1519.874 where: short stacking energy: -602.324 Base-Backbone interact. energy: -0.758 local terms energy: -691.463076 where: bonds (distance) C4'-P energy: -134.750 bonds (distance) P-C4' energy: -141.920 flat angles C4'-P-C4' energy: -149.780 flat angles P-C4'-P energy: -96.419 tors. eta vs tors. theta energy: -168.595 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2084.648171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.648171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.205315 (E_RNA) where: Base-Base interactions energy: -1445.160 where: short stacking energy: -584.739 Base-Backbone interact. energy: 1.938 local terms energy: -647.983239 where: bonds (distance) C4'-P energy: -129.848 bonds (distance) P-C4' energy: -142.368 flat angles C4'-P-C4' energy: -142.496 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -153.402 Dist. restrs. and SS energy: 6.557 (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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1977.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.196486 (E_RNA) where: Base-Base interactions energy: -1335.759 where: short stacking energy: -562.673 Base-Backbone interact. energy: -0.434 local terms energy: -649.003378 where: bonds (distance) C4'-P energy: -131.771 bonds (distance) P-C4' energy: -133.673 flat angles C4'-P-C4' energy: -164.804 flat angles P-C4'-P energy: -77.499 tors. eta vs tors. theta energy: -141.257 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -3017.642172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.642172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.204893 (E_RNA) where: Base-Base interactions energy: -2106.708 where: short stacking energy: -890.901 Base-Backbone interact. energy: 1.225 local terms energy: -914.721301 where: bonds (distance) C4'-P energy: -148.398 bonds (distance) P-C4' energy: -179.476 flat angles C4'-P-C4' energy: -195.599 flat angles P-C4'-P energy: -135.122 tors. eta vs tors. theta energy: -256.127 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2912.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.313107 (E_RNA) where: Base-Base interactions energy: -2005.727 where: short stacking energy: -864.862 Base-Backbone interact. energy: -5.817 local terms energy: -905.769087 where: bonds (distance) C4'-P energy: -157.094 bonds (distance) P-C4' energy: -178.874 flat angles C4'-P-C4' energy: -191.340 flat angles P-C4'-P energy: -127.194 tors. eta vs tors. theta energy: -251.268 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2827.101162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.101162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.211356 (E_RNA) where: Base-Base interactions energy: -1925.965 where: short stacking energy: -833.212 Base-Backbone interact. energy: -3.322 local terms energy: -901.924405 where: bonds (distance) C4'-P energy: -164.247 bonds (distance) P-C4' energy: -159.641 flat angles C4'-P-C4' energy: -199.110 flat angles P-C4'-P energy: -130.429 tors. eta vs tors. theta energy: -248.498 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2716.854773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.854773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.000290 (E_RNA) where: Base-Base interactions energy: -1866.516 where: short stacking energy: -810.164 Base-Backbone interact. energy: -1.884 local terms energy: -851.601080 where: bonds (distance) C4'-P energy: -153.761 bonds (distance) P-C4' energy: -155.061 flat angles C4'-P-C4' energy: -176.975 flat angles P-C4'-P energy: -127.426 tors. eta vs tors. theta energy: -238.378 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2512.601637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.601637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.980907 (E_RNA) where: Base-Base interactions energy: -1718.402 where: short stacking energy: -731.689 Base-Backbone interact. energy: 2.249 local terms energy: -799.827610 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -150.409 flat angles C4'-P-C4' energy: -172.680 flat angles P-C4'-P energy: -123.349 tors. eta vs tors. theta energy: -217.087 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2387.711681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.711681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.064006 (E_RNA) where: Base-Base interactions energy: -1608.482 where: short stacking energy: -684.882 Base-Backbone interact. energy: -0.938 local terms energy: -783.644697 where: bonds (distance) C4'-P energy: -143.295 bonds (distance) P-C4' energy: -148.039 flat angles C4'-P-C4' energy: -166.800 flat angles P-C4'-P energy: -124.816 tors. eta vs tors. theta energy: -200.695 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2327.839056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.839056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.718066 (E_RNA) where: Base-Base interactions energy: -1567.842 where: short stacking energy: -653.847 Base-Backbone interact. energy: 1.592 local terms energy: -766.467584 where: bonds (distance) C4'-P energy: -141.451 bonds (distance) P-C4' energy: -157.790 flat angles C4'-P-C4' energy: -178.473 flat angles P-C4'-P energy: -113.100 tors. eta vs tors. theta energy: -175.654 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2270.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.086036 (E_RNA) where: Base-Base interactions energy: -1575.575 where: short stacking energy: -658.725 Base-Backbone interact. energy: -2.042 local terms energy: -695.468544 where: bonds (distance) C4'-P energy: -143.366 bonds (distance) P-C4' energy: -137.709 flat angles C4'-P-C4' energy: -157.127 flat angles P-C4'-P energy: -77.890 tors. eta vs tors. theta energy: -179.377 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2091.627347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.627347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.552356 (E_RNA) where: Base-Base interactions energy: -1434.250 where: short stacking energy: -580.570 Base-Backbone interact. energy: -0.468 local terms energy: -661.834951 where: bonds (distance) C4'-P energy: -121.097 bonds (distance) P-C4' energy: -154.989 flat angles C4'-P-C4' energy: -141.089 flat angles P-C4'-P energy: -88.962 tors. eta vs tors. theta energy: -155.698 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -2004.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.466123 (E_RNA) where: Base-Base interactions energy: -1371.275 where: short stacking energy: -565.049 Base-Backbone interact. energy: 3.343 local terms energy: -645.534443 where: bonds (distance) C4'-P energy: -140.732 bonds (distance) P-C4' energy: -131.294 flat angles C4'-P-C4' energy: -138.156 flat angles P-C4'-P energy: -80.248 tors. eta vs tors. theta energy: -155.104 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3006.147123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.147123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.358128 (E_RNA) where: Base-Base interactions energy: -2078.701 where: short stacking energy: -874.003 Base-Backbone interact. energy: -1.561 local terms energy: -929.096693 where: bonds (distance) C4'-P energy: -174.667 bonds (distance) P-C4' energy: -172.615 flat angles C4'-P-C4' energy: -197.550 flat angles P-C4'-P energy: -125.816 tors. eta vs tors. theta energy: -258.449 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2915.791994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.791994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.180405 (E_RNA) where: Base-Base interactions energy: -2007.396 where: short stacking energy: -861.640 Base-Backbone interact. energy: -0.937 local terms energy: -914.847011 where: bonds (distance) C4'-P energy: -167.191 bonds (distance) P-C4' energy: -171.406 flat angles C4'-P-C4' energy: -196.959 flat angles P-C4'-P energy: -124.759 tors. eta vs tors. theta energy: -254.532 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2794.805290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.805290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.471114 (E_RNA) where: Base-Base interactions energy: -1904.989 where: short stacking energy: -843.894 Base-Backbone interact. energy: -0.888 local terms energy: -890.594002 where: bonds (distance) C4'-P energy: -155.083 bonds (distance) P-C4' energy: -164.426 flat angles C4'-P-C4' energy: -178.936 flat angles P-C4'-P energy: -139.371 tors. eta vs tors. theta energy: -252.779 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2662.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.493845 (E_RNA) where: Base-Base interactions energy: -1834.642 where: short stacking energy: -801.191 Base-Backbone interact. energy: 11.146 local terms energy: -844.997811 where: bonds (distance) C4'-P energy: -163.214 bonds (distance) P-C4' energy: -144.566 flat angles C4'-P-C4' energy: -177.168 flat angles P-C4'-P energy: -128.215 tors. eta vs tors. theta energy: -231.835 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2487.872127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.872127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.231453 (E_RNA) where: Base-Base interactions energy: -1732.061 where: short stacking energy: -714.025 Base-Backbone interact. energy: -2.807 local terms energy: -757.363349 where: bonds (distance) C4'-P energy: -152.047 bonds (distance) P-C4' energy: -121.024 flat angles C4'-P-C4' energy: -173.846 flat angles P-C4'-P energy: -104.314 tors. eta vs tors. theta energy: -206.132 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2372.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.870396 (E_RNA) where: Base-Base interactions energy: -1631.059 where: short stacking energy: -703.105 Base-Backbone interact. energy: -0.930 local terms energy: -742.881683 where: bonds (distance) C4'-P energy: -139.305 bonds (distance) P-C4' energy: -160.704 flat angles C4'-P-C4' energy: -154.856 flat angles P-C4'-P energy: -105.770 tors. eta vs tors. theta energy: -182.248 Dist. restrs. and SS energy: 2.558 (S_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: 323 Temperature: 1.200000 Total energy: -2303.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.741252 (E_RNA) where: Base-Base interactions energy: -1589.005 where: short stacking energy: -658.853 Base-Backbone interact. energy: -0.191 local terms energy: -718.545584 where: bonds (distance) C4'-P energy: -123.296 bonds (distance) P-C4' energy: -141.583 flat angles C4'-P-C4' energy: -169.193 flat angles P-C4'-P energy: -105.980 tors. eta vs tors. theta energy: -178.493 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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2239.078884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.574939 (E_RNA) where: Base-Base interactions energy: -1541.259 where: short stacking energy: -629.054 Base-Backbone interact. energy: -0.292 local terms energy: -704.023972 where: bonds (distance) C4'-P energy: -112.438 bonds (distance) P-C4' energy: -168.690 flat angles C4'-P-C4' energy: -163.664 flat angles P-C4'-P energy: -87.774 tors. eta vs tors. theta energy: -171.458 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2121.589111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.589111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.481983 (E_RNA) where: Base-Base interactions energy: -1456.975 where: short stacking energy: -603.792 Base-Backbone interact. energy: -1.181 local terms energy: -673.325942 where: bonds (distance) C4'-P energy: -125.567 bonds (distance) P-C4' energy: -133.990 flat angles C4'-P-C4' energy: -153.272 flat angles P-C4'-P energy: -96.710 tors. eta vs tors. theta energy: -163.788 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -2031.533822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.533822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.759530 (E_RNA) where: Base-Base interactions energy: -1404.719 where: short stacking energy: -550.569 Base-Backbone interact. energy: 3.186 local terms energy: -637.227059 where: bonds (distance) C4'-P energy: -130.055 bonds (distance) P-C4' energy: -135.224 flat angles C4'-P-C4' energy: -150.861 flat angles P-C4'-P energy: -83.521 tors. eta vs tors. theta energy: -137.567 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3030.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.399632 (E_RNA) where: Base-Base interactions energy: -2098.177 where: short stacking energy: -907.401 Base-Backbone interact. energy: -1.174 local terms energy: -935.048569 where: bonds (distance) C4'-P energy: -169.330 bonds (distance) P-C4' energy: -162.618 flat angles C4'-P-C4' energy: -197.848 flat angles P-C4'-P energy: -133.546 tors. eta vs tors. theta energy: -271.707 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2943.981092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.981092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.045075 (E_RNA) where: Base-Base interactions energy: -2028.005 where: short stacking energy: -879.478 Base-Backbone interact. energy: -6.352 local terms energy: -915.688724 where: bonds (distance) C4'-P energy: -158.520 bonds (distance) P-C4' energy: -169.091 flat angles C4'-P-C4' energy: -191.861 flat angles P-C4'-P energy: -125.713 tors. eta vs tors. theta energy: -270.504 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2788.268393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.268393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.022772 (E_RNA) where: Base-Base interactions energy: -1962.209 where: short stacking energy: -825.381 Base-Backbone interact. energy: -1.227 local terms energy: -828.586371 where: bonds (distance) C4'-P energy: -158.871 bonds (distance) P-C4' energy: -129.183 flat angles C4'-P-C4' energy: -184.614 flat angles P-C4'-P energy: -113.524 tors. eta vs tors. theta energy: -242.394 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2619.478810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.339829 (E_RNA) where: Base-Base interactions energy: -1793.435 where: short stacking energy: -769.306 Base-Backbone interact. energy: 1.936 local terms energy: -831.840914 where: bonds (distance) C4'-P energy: -164.300 bonds (distance) P-C4' energy: -161.247 flat angles C4'-P-C4' energy: -172.242 flat angles P-C4'-P energy: -125.406 tors. eta vs tors. theta energy: -208.646 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2540.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.137968 (E_RNA) where: Base-Base interactions energy: -1762.226 where: short stacking energy: -757.435 Base-Backbone interact. energy: 1.307 local terms energy: -785.218229 where: bonds (distance) C4'-P energy: -145.562 bonds (distance) P-C4' energy: -147.818 flat angles C4'-P-C4' energy: -172.480 flat angles P-C4'-P energy: -110.248 tors. eta vs tors. theta energy: -209.110 Dist. restrs. and SS energy: 6.001 (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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2400.618188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.618188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.147177 (E_RNA) where: Base-Base interactions energy: -1628.990 where: short stacking energy: -694.891 Base-Backbone interact. energy: 1.878 local terms energy: -777.035044 where: bonds (distance) C4'-P energy: -144.095 bonds (distance) P-C4' energy: -149.163 flat angles C4'-P-C4' energy: -172.253 flat angles P-C4'-P energy: -117.995 tors. eta vs tors. theta energy: -193.529 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2316.795118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.795118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.664144 (E_RNA) where: Base-Base interactions energy: -1627.160 where: short stacking energy: -698.157 Base-Backbone interact. energy: 3.766 local terms energy: -696.269717 where: bonds (distance) C4'-P energy: -134.622 bonds (distance) P-C4' energy: -145.756 flat angles C4'-P-C4' energy: -143.437 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -197.601 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2238.189347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.189347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.607486 (E_RNA) where: Base-Base interactions energy: -1549.070 where: short stacking energy: -611.662 Base-Backbone interact. energy: 2.047 local terms energy: -693.584397 where: bonds (distance) C4'-P energy: -147.764 bonds (distance) P-C4' energy: -152.744 flat angles C4'-P-C4' energy: -130.979 flat angles P-C4'-P energy: -93.329 tors. eta vs tors. theta energy: -168.769 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2058.889835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.889835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.707558 (E_RNA) where: Base-Base interactions energy: -1417.556 where: short stacking energy: -602.524 Base-Backbone interact. energy: 11.081 local terms energy: -657.232087 where: bonds (distance) C4'-P energy: -135.076 bonds (distance) P-C4' energy: -124.716 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -102.039 tors. eta vs tors. theta energy: -150.750 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2043.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.566851 (E_RNA) where: Base-Base interactions energy: -1434.665 where: short stacking energy: -583.573 Base-Backbone interact. energy: -2.928 local terms energy: -607.973169 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -135.186 flat angles C4'-P-C4' energy: -136.674 flat angles P-C4'-P energy: -70.286 tors. eta vs tors. theta energy: -144.092 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3015.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.319657 (E_RNA) where: Base-Base interactions energy: -2107.546 where: short stacking energy: -895.002 Base-Backbone interact. energy: -1.039 local terms energy: -908.734451 where: bonds (distance) C4'-P energy: -157.194 bonds (distance) P-C4' energy: -167.001 flat angles C4'-P-C4' energy: -191.771 flat angles P-C4'-P energy: -137.751 tors. eta vs tors. theta energy: -255.017 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2933.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.034662 (E_RNA) where: Base-Base interactions energy: -2030.564 where: short stacking energy: -871.747 Base-Backbone interact. energy: -3.999 local terms energy: -904.471190 where: bonds (distance) C4'-P energy: -153.672 bonds (distance) P-C4' energy: -170.578 flat angles C4'-P-C4' energy: -195.315 flat angles P-C4'-P energy: -121.920 tors. eta vs tors. theta energy: -262.986 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. 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: -2823.026389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.026389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.205157 (E_RNA) where: Base-Base interactions energy: -1952.973 where: short stacking energy: -857.370 Base-Backbone interact. energy: -1.739 local terms energy: -872.492761 where: bonds (distance) C4'-P energy: -150.357 bonds (distance) P-C4' energy: -154.434 flat angles C4'-P-C4' energy: -191.692 flat angles P-C4'-P energy: -126.086 tors. eta vs tors. theta energy: -249.924 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2648.328891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.328891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.438818 (E_RNA) where: Base-Base interactions energy: -1822.196 where: short stacking energy: -796.794 Base-Backbone interact. energy: -3.754 local terms energy: -828.488758 where: bonds (distance) C4'-P energy: -151.410 bonds (distance) P-C4' energy: -166.232 flat angles C4'-P-C4' energy: -163.393 flat angles P-C4'-P energy: -115.281 tors. eta vs tors. theta energy: -232.172 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2479.331495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.331495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.540769 (E_RNA) where: Base-Base interactions energy: -1675.204 where: short stacking energy: -741.469 Base-Backbone interact. energy: -2.774 local terms energy: -805.562824 where: bonds (distance) C4'-P energy: -167.480 bonds (distance) P-C4' energy: -150.967 flat angles C4'-P-C4' energy: -184.619 flat angles P-C4'-P energy: -103.559 tors. eta vs tors. theta energy: -198.937 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2401.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.347640 (E_RNA) where: Base-Base interactions energy: -1626.881 where: short stacking energy: -704.330 Base-Backbone interact. energy: -1.812 local terms energy: -775.655455 where: bonds (distance) C4'-P energy: -160.563 bonds (distance) P-C4' energy: -148.395 flat angles C4'-P-C4' energy: -168.001 flat angles P-C4'-P energy: -104.947 tors. eta vs tors. theta energy: -193.750 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2251.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.983651 (E_RNA) where: Base-Base interactions energy: -1528.358 where: short stacking energy: -655.816 Base-Backbone interact. energy: 2.492 local terms energy: -729.118059 where: bonds (distance) C4'-P energy: -147.690 bonds (distance) P-C4' energy: -154.675 flat angles C4'-P-C4' energy: -158.978 flat angles P-C4'-P energy: -103.674 tors. eta vs tors. theta energy: -164.101 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2129.777907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.777907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.792190 (E_RNA) where: Base-Base interactions energy: -1471.983 where: short stacking energy: -582.906 Base-Backbone interact. energy: 6.013 local terms energy: -669.822474 where: bonds (distance) C4'-P energy: -145.086 bonds (distance) P-C4' energy: -144.149 flat angles C4'-P-C4' energy: -141.296 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -152.442 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2051.943808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.943808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.443851 (E_RNA) where: Base-Base interactions energy: -1423.921 where: short stacking energy: -570.648 Base-Backbone interact. energy: 3.295 local terms energy: -634.817035 where: bonds (distance) C4'-P energy: -117.183 bonds (distance) P-C4' energy: -147.262 flat angles C4'-P-C4' energy: -130.497 flat angles P-C4'-P energy: -111.102 tors. eta vs tors. theta energy: -128.773 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2030.581375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.581375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.774819 (E_RNA) where: Base-Base interactions energy: -1398.330 where: short stacking energy: -553.633 Base-Backbone interact. energy: 1.907 local terms energy: -644.352468 where: bonds (distance) C4'-P energy: -123.916 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -142.153 flat angles P-C4'-P energy: -89.810 tors. eta vs tors. theta energy: -144.072 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3025.441660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.441660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.948741 (E_RNA) where: Base-Base interactions energy: -2087.281 where: short stacking energy: -880.364 Base-Backbone interact. energy: -3.800 local terms energy: -936.867802 where: bonds (distance) C4'-P energy: -172.509 bonds (distance) P-C4' energy: -176.334 flat angles C4'-P-C4' energy: -192.646 flat angles P-C4'-P energy: -128.152 tors. eta vs tors. theta energy: -267.226 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2937.185750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.185750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.981506 (E_RNA) where: Base-Base interactions energy: -2017.093 where: short stacking energy: -863.746 Base-Backbone interact. energy: -3.765 local terms energy: -923.123547 where: bonds (distance) C4'-P energy: -174.203 bonds (distance) P-C4' energy: -170.726 flat angles C4'-P-C4' energy: -201.642 flat angles P-C4'-P energy: -131.111 tors. eta vs tors. theta energy: -245.442 Dist. restrs. and SS energy: 6.796 (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: 326 Temperature: 1.000000 Total energy: -2842.323327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.033436 (E_RNA) where: Base-Base interactions energy: -1948.539 where: short stacking energy: -869.727 Base-Backbone interact. energy: -3.032 local terms energy: -892.461840 where: bonds (distance) C4'-P energy: -147.653 bonds (distance) P-C4' energy: -153.466 flat angles C4'-P-C4' energy: -202.680 flat angles P-C4'-P energy: -136.162 tors. eta vs tors. theta energy: -252.502 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2667.907000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.907000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.243282 (E_RNA) where: Base-Base interactions energy: -1804.214 where: short stacking energy: -775.793 Base-Backbone interact. energy: -1.355 local terms energy: -866.674315 where: bonds (distance) C4'-P energy: -155.886 bonds (distance) P-C4' energy: -163.395 flat angles C4'-P-C4' energy: -182.395 flat angles P-C4'-P energy: -124.746 tors. eta vs tors. theta energy: -240.252 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2520.548095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.548095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.358090 (E_RNA) where: Base-Base interactions energy: -1739.409 where: short stacking energy: -755.381 Base-Backbone interact. energy: -3.795 local terms energy: -782.153505 where: bonds (distance) C4'-P energy: -143.164 bonds (distance) P-C4' energy: -154.053 flat angles C4'-P-C4' energy: -179.717 flat angles P-C4'-P energy: -92.358 tors. eta vs tors. theta energy: -212.862 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2358.800060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.800060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.626001 (E_RNA) where: Base-Base interactions energy: -1634.791 where: short stacking energy: -665.330 Base-Backbone interact. energy: -2.515 local terms energy: -725.319416 where: bonds (distance) C4'-P energy: -125.054 bonds (distance) P-C4' energy: -146.931 flat angles C4'-P-C4' energy: -160.801 flat angles P-C4'-P energy: -114.916 tors. eta vs tors. theta energy: -177.617 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2331.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.242686 (E_RNA) where: Base-Base interactions energy: -1579.452 where: short stacking energy: -655.367 Base-Backbone interact. energy: -1.664 local terms energy: -755.126780 where: bonds (distance) C4'-P energy: -136.336 bonds (distance) P-C4' energy: -141.794 flat angles C4'-P-C4' energy: -157.141 flat angles P-C4'-P energy: -117.742 tors. eta vs tors. theta energy: -202.114 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2153.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.482557 (E_RNA) where: Base-Base interactions energy: -1480.514 where: short stacking energy: -617.740 Base-Backbone interact. energy: 3.793 local terms energy: -679.761065 where: bonds (distance) C4'-P energy: -131.408 bonds (distance) P-C4' energy: -140.309 flat angles C4'-P-C4' energy: -150.783 flat angles P-C4'-P energy: -96.913 tors. eta vs tors. theta energy: -160.347 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2190.722902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.722902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.466580 (E_RNA) where: Base-Base interactions energy: -1498.855 where: short stacking energy: -581.221 Base-Backbone interact. energy: -0.258 local terms energy: -700.353767 where: bonds (distance) C4'-P energy: -130.257 bonds (distance) P-C4' energy: -148.388 flat angles C4'-P-C4' energy: -157.661 flat angles P-C4'-P energy: -102.819 tors. eta vs tors. theta energy: -161.230 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2001.395100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.395100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.042380 (E_RNA) where: Base-Base interactions energy: -1386.558 where: short stacking energy: -567.991 Base-Backbone interact. energy: 0.894 local terms energy: -622.378053 where: bonds (distance) C4'-P energy: -128.868 bonds (distance) P-C4' energy: -144.249 flat angles C4'-P-C4' energy: -143.406 flat angles P-C4'-P energy: -66.502 tors. eta vs tors. theta energy: -139.353 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -3041.493221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.493221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.309060 (E_RNA) where: Base-Base interactions energy: -2100.873 where: short stacking energy: -897.359 Base-Backbone interact. energy: 1.678 local terms energy: -944.113529 where: bonds (distance) C4'-P energy: -167.080 bonds (distance) P-C4' energy: -176.291 flat angles C4'-P-C4' energy: -197.721 flat angles P-C4'-P energy: -142.123 tors. eta vs tors. theta energy: -260.898 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2953.163671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.163671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.907724 (E_RNA) where: Base-Base interactions energy: -2046.309 where: short stacking energy: -896.585 Base-Backbone interact. energy: -3.669 local terms energy: -910.929413 where: bonds (distance) C4'-P energy: -146.098 bonds (distance) P-C4' energy: -160.423 flat angles C4'-P-C4' energy: -200.657 flat angles P-C4'-P energy: -133.006 tors. eta vs tors. theta energy: -270.745 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2830.960123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.960123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.623146 (E_RNA) where: Base-Base interactions energy: -1926.021 where: short stacking energy: -857.137 Base-Backbone interact. energy: -1.986 local terms energy: -905.616294 where: bonds (distance) C4'-P energy: -162.590 bonds (distance) P-C4' energy: -166.136 flat angles C4'-P-C4' energy: -195.688 flat angles P-C4'-P energy: -120.356 tors. eta vs tors. theta energy: -260.846 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2722.282033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.282033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.545951 (E_RNA) where: Base-Base interactions energy: -1847.862 where: short stacking energy: -835.172 Base-Backbone interact. energy: 4.284 local terms energy: -883.968538 where: bonds (distance) C4'-P energy: -158.238 bonds (distance) P-C4' energy: -164.681 flat angles C4'-P-C4' energy: -185.563 flat angles P-C4'-P energy: -121.938 tors. eta vs tors. theta energy: -253.548 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2480.366796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.366796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.579722 (E_RNA) where: Base-Base interactions energy: -1691.086 where: short stacking energy: -711.667 Base-Backbone interact. energy: 0.914 local terms energy: -799.408311 where: bonds (distance) C4'-P energy: -158.359 bonds (distance) P-C4' energy: -149.003 flat angles C4'-P-C4' energy: -166.551 flat angles P-C4'-P energy: -116.569 tors. eta vs tors. theta energy: -208.926 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2362.220767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.220767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.440505 (E_RNA) where: Base-Base interactions energy: -1625.323 where: short stacking energy: -654.138 Base-Backbone interact. energy: 2.981 local terms energy: -742.097996 where: bonds (distance) C4'-P energy: -151.629 bonds (distance) P-C4' energy: -142.453 flat angles C4'-P-C4' energy: -163.230 flat angles P-C4'-P energy: -103.448 tors. eta vs tors. theta energy: -181.337 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2351.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.980874 (E_RNA) where: Base-Base interactions energy: -1609.061 where: short stacking energy: -680.606 Base-Backbone interact. energy: 4.838 local terms energy: -748.757658 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -140.746 flat angles C4'-P-C4' energy: -167.671 flat angles P-C4'-P energy: -104.128 tors. eta vs tors. theta energy: -202.670 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2280.544243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.544243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.581868 (E_RNA) where: Base-Base interactions energy: -1555.164 where: short stacking energy: -633.757 Base-Backbone interact. energy: -4.689 local terms energy: -724.729200 where: bonds (distance) C4'-P energy: -123.586 bonds (distance) P-C4' energy: -157.996 flat angles C4'-P-C4' energy: -153.548 flat angles P-C4'-P energy: -118.321 tors. eta vs tors. theta energy: -171.279 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2087.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.218081 (E_RNA) where: Base-Base interactions energy: -1452.741 where: short stacking energy: -577.214 Base-Backbone interact. energy: 9.182 local terms energy: -648.659304 where: bonds (distance) C4'-P energy: -134.187 bonds (distance) P-C4' energy: -132.433 flat angles C4'-P-C4' energy: -142.654 flat angles P-C4'-P energy: -101.662 tors. eta vs tors. theta energy: -137.723 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2028.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.278700 (E_RNA) where: Base-Base interactions energy: -1387.710 where: short stacking energy: -561.952 Base-Backbone interact. energy: -1.549 local terms energy: -644.019740 where: bonds (distance) C4'-P energy: -134.484 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -142.211 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -3030.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.661650 (E_RNA) where: Base-Base interactions energy: -2089.349 where: short stacking energy: -890.865 Base-Backbone interact. energy: 1.080 local terms energy: -943.392659 where: bonds (distance) C4'-P energy: -159.082 bonds (distance) P-C4' energy: -182.348 flat angles C4'-P-C4' energy: -201.191 flat angles P-C4'-P energy: -133.442 tors. eta vs tors. theta energy: -267.331 Dist. restrs. and SS energy: 1.031 (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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2937.370095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.370095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.345885 (E_RNA) where: Base-Base interactions energy: -2050.016 where: short stacking energy: -871.078 Base-Backbone interact. energy: 0.257 local terms energy: -891.587232 where: bonds (distance) C4'-P energy: -159.752 bonds (distance) P-C4' energy: -157.153 flat angles C4'-P-C4' energy: -200.122 flat angles P-C4'-P energy: -110.682 tors. eta vs tors. theta energy: -263.879 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2809.022300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.022300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.609673 (E_RNA) where: Base-Base interactions energy: -1936.994 where: short stacking energy: -811.526 Base-Backbone interact. energy: -1.825 local terms energy: -872.790869 where: bonds (distance) C4'-P energy: -156.636 bonds (distance) P-C4' energy: -166.593 flat angles C4'-P-C4' energy: -178.301 flat angles P-C4'-P energy: -125.279 tors. eta vs tors. theta energy: -245.982 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2735.025870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.025870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.660826 (E_RNA) where: Base-Base interactions energy: -1886.461 where: short stacking energy: -827.106 Base-Backbone interact. energy: -0.113 local terms energy: -857.086473 where: bonds (distance) C4'-P energy: -154.727 bonds (distance) P-C4' energy: -153.986 flat angles C4'-P-C4' energy: -192.021 flat angles P-C4'-P energy: -106.470 tors. eta vs tors. theta energy: -249.883 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2517.434882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.434882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.438897 (E_RNA) where: Base-Base interactions energy: -1725.606 where: short stacking energy: -736.563 Base-Backbone interact. energy: -1.217 local terms energy: -796.615617 where: bonds (distance) C4'-P energy: -145.823 bonds (distance) P-C4' energy: -150.871 flat angles C4'-P-C4' energy: -173.018 flat angles P-C4'-P energy: -123.187 tors. eta vs tors. theta energy: -203.716 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2359.075507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.075507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.324441 (E_RNA) where: Base-Base interactions energy: -1613.198 where: short stacking energy: -668.128 Base-Backbone interact. energy: 0.679 local terms energy: -749.805719 where: bonds (distance) C4'-P energy: -151.985 bonds (distance) P-C4' energy: -134.484 flat angles C4'-P-C4' energy: -155.505 flat angles P-C4'-P energy: -122.418 tors. eta vs tors. theta energy: -185.415 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2266.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.170952 (E_RNA) where: Base-Base interactions energy: -1564.068 where: short stacking energy: -619.482 Base-Backbone interact. energy: -3.783 local terms energy: -703.320203 where: bonds (distance) C4'-P energy: -123.304 bonds (distance) P-C4' energy: -140.946 flat angles C4'-P-C4' energy: -174.358 flat angles P-C4'-P energy: -91.445 tors. eta vs tors. theta energy: -173.267 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2247.151516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.151516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.522945 (E_RNA) where: Base-Base interactions energy: -1563.596 where: short stacking energy: -631.913 Base-Backbone interact. energy: -2.881 local terms energy: -688.045837 where: bonds (distance) C4'-P energy: -118.859 bonds (distance) P-C4' energy: -124.988 flat angles C4'-P-C4' energy: -164.152 flat angles P-C4'-P energy: -98.852 tors. eta vs tors. theta energy: -181.196 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2056.928208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.928208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.804342 (E_RNA) where: Base-Base interactions energy: -1408.715 where: short stacking energy: -593.484 Base-Backbone interact. energy: -1.998 local terms energy: -651.091135 where: bonds (distance) C4'-P energy: -125.055 bonds (distance) P-C4' energy: -139.020 flat angles C4'-P-C4' energy: -138.989 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -161.973 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1994.923836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.923836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.259227 (E_RNA) where: Base-Base interactions energy: -1353.851 where: short stacking energy: -579.284 Base-Backbone interact. energy: 5.706 local terms energy: -658.113820 where: bonds (distance) C4'-P energy: -137.585 bonds (distance) P-C4' energy: -141.663 flat angles C4'-P-C4' energy: -148.288 flat angles P-C4'-P energy: -84.382 tors. eta vs tors. theta energy: -146.196 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2994.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.367849 (E_RNA) where: Base-Base interactions energy: -2072.933 where: short stacking energy: -884.141 Base-Backbone interact. energy: -3.783 local terms energy: -921.651706 where: bonds (distance) C4'-P energy: -164.227 bonds (distance) P-C4' energy: -175.382 flat angles C4'-P-C4' energy: -199.090 flat angles P-C4'-P energy: -124.011 tors. eta vs tors. theta energy: -258.942 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2930.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.510002 (E_RNA) where: Base-Base interactions energy: -2015.774 where: short stacking energy: -840.389 Base-Backbone interact. energy: -3.201 local terms energy: -917.535130 where: bonds (distance) C4'-P energy: -170.658 bonds (distance) P-C4' energy: -166.552 flat angles C4'-P-C4' energy: -185.069 flat angles P-C4'-P energy: -137.671 tors. eta vs tors. theta energy: -257.584 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2807.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.601213 (E_RNA) where: Base-Base interactions energy: -1943.589 where: short stacking energy: -841.068 Base-Backbone interact. energy: -3.180 local terms energy: -863.832036 where: bonds (distance) C4'-P energy: -148.256 bonds (distance) P-C4' energy: -164.295 flat angles C4'-P-C4' energy: -187.518 flat angles P-C4'-P energy: -119.467 tors. eta vs tors. theta energy: -244.296 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2698.048120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.048120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.593532 (E_RNA) where: Base-Base interactions energy: -1870.049 where: short stacking energy: -808.692 Base-Backbone interact. energy: -1.789 local terms energy: -833.754801 where: bonds (distance) C4'-P energy: -165.675 bonds (distance) P-C4' energy: -155.568 flat angles C4'-P-C4' energy: -175.634 flat angles P-C4'-P energy: -111.721 tors. eta vs tors. theta energy: -225.157 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2545.737533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.893949 (E_RNA) where: Base-Base interactions energy: -1770.927 where: short stacking energy: -750.253 Base-Backbone interact. energy: -0.338 local terms energy: -780.629019 where: bonds (distance) C4'-P energy: -149.396 bonds (distance) P-C4' energy: -144.533 flat angles C4'-P-C4' energy: -180.920 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -211.900 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2355.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.664502 (E_RNA) where: Base-Base interactions energy: -1627.716 where: short stacking energy: -706.562 Base-Backbone interact. energy: -2.768 local terms energy: -727.180143 where: bonds (distance) C4'-P energy: -145.085 bonds (distance) P-C4' energy: -135.596 flat angles C4'-P-C4' energy: -165.321 flat angles P-C4'-P energy: -95.528 tors. eta vs tors. theta energy: -185.650 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2275.685041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.685041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.404326 (E_RNA) where: Base-Base interactions energy: -1571.974 where: short stacking energy: -659.316 Base-Backbone interact. energy: -1.127 local terms energy: -709.303683 where: bonds (distance) C4'-P energy: -135.694 bonds (distance) P-C4' energy: -145.334 flat angles C4'-P-C4' energy: -168.993 flat angles P-C4'-P energy: -85.446 tors. eta vs tors. theta energy: -173.837 Dist. restrs. and SS energy: 6.719 (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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2195.219565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.219565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.376390 (E_RNA) where: Base-Base interactions energy: -1505.788 where: short stacking energy: -624.539 Base-Backbone interact. energy: -3.044 local terms energy: -691.544404 where: bonds (distance) C4'-P energy: -117.821 bonds (distance) P-C4' energy: -144.349 flat angles C4'-P-C4' energy: -162.543 flat angles P-C4'-P energy: -103.900 tors. eta vs tors. theta energy: -162.931 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2066.871367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.871367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.944530 (E_RNA) where: Base-Base interactions energy: -1440.548 where: short stacking energy: -551.255 Base-Backbone interact. energy: -2.862 local terms energy: -629.534809 where: bonds (distance) C4'-P energy: -137.192 bonds (distance) P-C4' energy: -132.448 flat angles C4'-P-C4' energy: -132.968 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -133.881 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1978.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.827387 (E_RNA) where: Base-Base interactions energy: -1391.573 where: short stacking energy: -577.641 Base-Backbone interact. energy: -2.078 local terms energy: -592.175700 where: bonds (distance) C4'-P energy: -116.959 bonds (distance) P-C4' energy: -103.924 flat angles C4'-P-C4' energy: -141.682 flat angles P-C4'-P energy: -78.652 tors. eta vs tors. theta energy: -150.958 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3034.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.815824 (E_RNA) where: Base-Base interactions energy: -2105.759 where: short stacking energy: -909.222 Base-Backbone interact. energy: -0.293 local terms energy: -930.763483 where: bonds (distance) C4'-P energy: -153.474 bonds (distance) P-C4' energy: -163.029 flat angles C4'-P-C4' energy: -212.059 flat angles P-C4'-P energy: -140.303 tors. eta vs tors. theta energy: -261.898 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2936.561794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.561794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.212637 (E_RNA) where: Base-Base interactions energy: -2045.104 where: short stacking energy: -865.003 Base-Backbone interact. energy: -1.835 local terms energy: -895.273531 where: bonds (distance) C4'-P energy: -156.845 bonds (distance) P-C4' energy: -164.229 flat angles C4'-P-C4' energy: -191.192 flat angles P-C4'-P energy: -135.579 tors. eta vs tors. theta energy: -247.429 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: 330 Temperature: 1.000000 Total energy: -2829.917090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.917090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.276239 (E_RNA) where: Base-Base interactions energy: -1950.336 where: short stacking energy: -831.592 Base-Backbone interact. energy: -3.209 local terms energy: -881.731271 where: bonds (distance) C4'-P energy: -157.681 bonds (distance) P-C4' energy: -174.124 flat angles C4'-P-C4' energy: -172.327 flat angles P-C4'-P energy: -128.149 tors. eta vs tors. theta energy: -249.450 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2701.894551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.894551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.274759 (E_RNA) where: Base-Base interactions energy: -1882.648 where: short stacking energy: -839.478 Base-Backbone interact. energy: -0.470 local terms energy: -828.156259 where: bonds (distance) C4'-P energy: -130.305 bonds (distance) P-C4' energy: -138.394 flat angles C4'-P-C4' energy: -177.295 flat angles P-C4'-P energy: -123.615 tors. eta vs tors. theta energy: -258.548 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2539.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.783888 (E_RNA) where: Base-Base interactions energy: -1746.391 where: short stacking energy: -750.779 Base-Backbone interact. energy: -0.552 local terms energy: -799.841565 where: bonds (distance) C4'-P energy: -146.471 bonds (distance) P-C4' energy: -148.839 flat angles C4'-P-C4' energy: -173.369 flat angles P-C4'-P energy: -112.760 tors. eta vs tors. theta energy: -218.403 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2385.309233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.309233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.078135 (E_RNA) where: Base-Base interactions energy: -1635.248 where: short stacking energy: -703.236 Base-Backbone interact. energy: -2.803 local terms energy: -750.027614 where: bonds (distance) C4'-P energy: -146.098 bonds (distance) P-C4' energy: -153.347 flat angles C4'-P-C4' energy: -142.357 flat angles P-C4'-P energy: -105.346 tors. eta vs tors. theta energy: -202.879 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2253.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.599453 (E_RNA) where: Base-Base interactions energy: -1573.151 where: short stacking energy: -660.513 Base-Backbone interact. energy: -0.159 local terms energy: -684.289413 where: bonds (distance) C4'-P energy: -138.617 bonds (distance) P-C4' energy: -121.644 flat angles C4'-P-C4' energy: -150.494 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -177.376 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2236.112388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.059504 (E_RNA) where: Base-Base interactions energy: -1511.847 where: short stacking energy: -620.042 Base-Backbone interact. energy: -0.037 local terms energy: -729.175070 where: bonds (distance) C4'-P energy: -147.329 bonds (distance) P-C4' energy: -149.607 flat angles C4'-P-C4' energy: -153.186 flat angles P-C4'-P energy: -89.178 tors. eta vs tors. theta energy: -189.875 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2084.353798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.353798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.583947 (E_RNA) where: Base-Base interactions energy: -1429.242 where: short stacking energy: -595.599 Base-Backbone interact. energy: -1.429 local terms energy: -658.912984 where: bonds (distance) C4'-P energy: -133.512 bonds (distance) P-C4' energy: -146.741 flat angles C4'-P-C4' energy: -133.748 flat angles P-C4'-P energy: -78.597 tors. eta vs tors. theta energy: -166.316 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2007.262620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.262620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.475154 (E_RNA) where: Base-Base interactions energy: -1414.224 where: short stacking energy: -571.130 Base-Backbone interact. energy: -0.567 local terms energy: -599.684008 where: bonds (distance) C4'-P energy: -115.137 bonds (distance) P-C4' energy: -121.763 flat angles C4'-P-C4' energy: -135.818 flat angles P-C4'-P energy: -82.174 tors. eta vs tors. theta energy: -144.792 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3048.024372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.024372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.823326 (E_RNA) where: Base-Base interactions energy: -2123.046 where: short stacking energy: -898.214 Base-Backbone interact. energy: -5.163 local terms energy: -922.613804 where: bonds (distance) C4'-P energy: -160.673 bonds (distance) P-C4' energy: -177.836 flat angles C4'-P-C4' energy: -195.092 flat angles P-C4'-P energy: -126.776 tors. eta vs tors. theta energy: -262.237 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2919.444498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.444498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.970444 (E_RNA) where: Base-Base interactions energy: -2020.888 where: short stacking energy: -864.136 Base-Backbone interact. energy: -1.718 local terms energy: -904.363672 where: bonds (distance) C4'-P energy: -150.449 bonds (distance) P-C4' energy: -160.231 flat angles C4'-P-C4' energy: -200.225 flat angles P-C4'-P energy: -125.367 tors. eta vs tors. theta energy: -268.092 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2812.772700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.772700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.279920 (E_RNA) where: Base-Base interactions energy: -1939.736 where: short stacking energy: -857.633 Base-Backbone interact. energy: 1.710 local terms energy: -880.253812 where: bonds (distance) C4'-P energy: -169.216 bonds (distance) P-C4' energy: -161.884 flat angles C4'-P-C4' energy: -167.416 flat angles P-C4'-P energy: -123.677 tors. eta vs tors. theta energy: -258.061 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2759.482427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.482427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.829922 (E_RNA) where: Base-Base interactions energy: -1905.739 where: short stacking energy: -857.410 Base-Backbone interact. energy: 5.570 local terms energy: -865.660440 where: bonds (distance) C4'-P energy: -148.352 bonds (distance) P-C4' energy: -165.437 flat angles C4'-P-C4' energy: -180.090 flat angles P-C4'-P energy: -121.002 tors. eta vs tors. theta energy: -250.779 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2537.077489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.077489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.997997 (E_RNA) where: Base-Base interactions energy: -1771.542 where: short stacking energy: -735.205 Base-Backbone interact. energy: -0.074 local terms energy: -771.381903 where: bonds (distance) C4'-P energy: -149.008 bonds (distance) P-C4' energy: -135.534 flat angles C4'-P-C4' energy: -174.755 flat angles P-C4'-P energy: -119.588 tors. eta vs tors. theta energy: -192.496 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2382.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.349294 (E_RNA) where: Base-Base interactions energy: -1627.992 where: short stacking energy: -696.565 Base-Backbone interact. energy: -2.924 local terms energy: -754.433068 where: bonds (distance) C4'-P energy: -128.217 bonds (distance) P-C4' energy: -151.326 flat angles C4'-P-C4' energy: -163.351 flat angles P-C4'-P energy: -107.266 tors. eta vs tors. theta energy: -204.273 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2283.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.737665 (E_RNA) where: Base-Base interactions energy: -1564.230 where: short stacking energy: -662.594 Base-Backbone interact. energy: -2.517 local terms energy: -720.990612 where: bonds (distance) C4'-P energy: -137.541 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -158.220 flat angles P-C4'-P energy: -94.138 tors. eta vs tors. theta energy: -180.819 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2179.823698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.823698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.010802 (E_RNA) where: Base-Base interactions energy: -1508.178 where: short stacking energy: -607.249 Base-Backbone interact. energy: -2.456 local terms energy: -678.376493 where: bonds (distance) C4'-P energy: -107.878 bonds (distance) P-C4' energy: -153.298 flat angles C4'-P-C4' energy: -146.979 flat angles P-C4'-P energy: -98.105 tors. eta vs tors. theta energy: -172.117 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2103.905669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.905669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.338447 (E_RNA) where: Base-Base interactions energy: -1460.808 where: short stacking energy: -591.829 Base-Backbone interact. energy: 4.269 local terms energy: -650.799057 where: bonds (distance) C4'-P energy: -130.144 bonds (distance) P-C4' energy: -152.228 flat angles C4'-P-C4' energy: -138.468 flat angles P-C4'-P energy: -81.994 tors. eta vs tors. theta energy: -147.966 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2063.720032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.720032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.528690 (E_RNA) where: Base-Base interactions energy: -1425.520 where: short stacking energy: -581.649 Base-Backbone interact. energy: -0.985 local terms energy: -641.023526 where: bonds (distance) C4'-P energy: -109.059 bonds (distance) P-C4' energy: -124.325 flat angles C4'-P-C4' energy: -162.625 flat angles P-C4'-P energy: -83.452 tors. eta vs tors. theta energy: -161.563 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -3066.804400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.804400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.569605 (E_RNA) where: Base-Base interactions energy: -2121.378 where: short stacking energy: -887.967 Base-Backbone interact. energy: -1.716 local terms energy: -945.475661 where: bonds (distance) C4'-P energy: -182.166 bonds (distance) P-C4' energy: -183.616 flat angles C4'-P-C4' energy: -186.243 flat angles P-C4'-P energy: -127.686 tors. eta vs tors. theta energy: -265.763 Dist. restrs. and SS energy: 1.765 (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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2908.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.086470 (E_RNA) where: Base-Base interactions energy: -1970.691 where: short stacking energy: -858.450 Base-Backbone interact. energy: -0.353 local terms energy: -944.042888 where: bonds (distance) C4'-P energy: -171.743 bonds (distance) P-C4' energy: -177.465 flat angles C4'-P-C4' energy: -197.051 flat angles P-C4'-P energy: -140.002 tors. eta vs tors. theta energy: -257.782 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2756.700468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.700468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.764144 (E_RNA) where: Base-Base interactions energy: -1911.727 where: short stacking energy: -801.835 Base-Backbone interact. energy: 0.487 local terms energy: -848.524045 where: bonds (distance) C4'-P energy: -148.608 bonds (distance) P-C4' energy: -161.364 flat angles C4'-P-C4' energy: -178.562 flat angles P-C4'-P energy: -127.551 tors. eta vs tors. theta energy: -232.440 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2720.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.103414 (E_RNA) where: Base-Base interactions energy: -1901.209 where: short stacking energy: -834.837 Base-Backbone interact. energy: -0.381 local terms energy: -821.513047 where: bonds (distance) C4'-P energy: -148.173 bonds (distance) P-C4' energy: -138.514 flat angles C4'-P-C4' energy: -171.271 flat angles P-C4'-P energy: -117.054 tors. eta vs tors. theta energy: -246.501 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2528.698886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.698886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.999653 (E_RNA) where: Base-Base interactions energy: -1698.362 where: short stacking energy: -739.119 Base-Backbone interact. energy: -4.138 local terms energy: -832.499445 where: bonds (distance) C4'-P energy: -157.643 bonds (distance) P-C4' energy: -164.382 flat angles C4'-P-C4' energy: -176.944 flat angles P-C4'-P energy: -112.864 tors. eta vs tors. theta energy: -220.666 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2413.179283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.179283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.053132 (E_RNA) where: Base-Base interactions energy: -1644.495 where: short stacking energy: -718.674 Base-Backbone interact. energy: -0.191 local terms energy: -773.366710 where: bonds (distance) C4'-P energy: -149.764 bonds (distance) P-C4' energy: -140.335 flat angles C4'-P-C4' energy: -160.113 flat angles P-C4'-P energy: -111.718 tors. eta vs tors. theta energy: -211.438 Dist. restrs. and SS energy: 4.874 (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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2248.216811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.216811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.128252 (E_RNA) where: Base-Base interactions energy: -1567.556 where: short stacking energy: -644.684 Base-Backbone interact. energy: -0.775 local terms energy: -684.797165 where: bonds (distance) C4'-P energy: -141.456 bonds (distance) P-C4' energy: -128.637 flat angles C4'-P-C4' energy: -147.153 flat angles P-C4'-P energy: -105.041 tors. eta vs tors. theta energy: -162.510 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2215.678907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.678907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.720412 (E_RNA) where: Base-Base interactions energy: -1516.398 where: short stacking energy: -628.105 Base-Backbone interact. energy: -2.753 local terms energy: -709.569174 where: bonds (distance) C4'-P energy: -122.633 bonds (distance) P-C4' energy: -139.397 flat angles C4'-P-C4' energy: -165.670 flat angles P-C4'-P energy: -99.341 tors. eta vs tors. theta energy: -182.528 Dist. restrs. and SS energy: 13.042 (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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2081.642130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.642130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.235106 (E_RNA) where: Base-Base interactions energy: -1454.349 where: short stacking energy: -607.122 Base-Backbone interact. energy: 2.370 local terms energy: -633.256393 where: bonds (distance) C4'-P energy: -118.010 bonds (distance) P-C4' energy: -131.461 flat angles C4'-P-C4' energy: -147.003 flat angles P-C4'-P energy: -102.011 tors. eta vs tors. theta energy: -134.772 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2093.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.368299 (E_RNA) where: Base-Base interactions energy: -1454.786 where: short stacking energy: -601.238 Base-Backbone interact. energy: 2.785 local terms energy: -653.367551 where: bonds (distance) C4'-P energy: -121.293 bonds (distance) P-C4' energy: -136.393 flat angles C4'-P-C4' energy: -144.795 flat angles P-C4'-P energy: -87.225 tors. eta vs tors. theta energy: -163.663 Dist. restrs. and SS energy: 11.773 (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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -3017.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.891788 (E_RNA) where: Base-Base interactions energy: -2072.892 where: short stacking energy: -905.753 Base-Backbone interact. energy: -3.070 local terms energy: -943.929655 where: bonds (distance) C4'-P energy: -157.215 bonds (distance) P-C4' energy: -173.733 flat angles C4'-P-C4' energy: -198.892 flat angles P-C4'-P energy: -152.229 tors. eta vs tors. theta energy: -261.861 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2882.396420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.396420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.930285 (E_RNA) where: Base-Base interactions energy: -1982.314 where: short stacking energy: -873.260 Base-Backbone interact. energy: -1.165 local terms energy: -907.450872 where: bonds (distance) C4'-P energy: -172.481 bonds (distance) P-C4' energy: -157.285 flat angles C4'-P-C4' energy: -187.952 flat angles P-C4'-P energy: -138.822 tors. eta vs tors. theta energy: -250.911 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2791.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.608024 (E_RNA) where: Base-Base interactions energy: -1896.235 where: short stacking energy: -800.714 Base-Backbone interact. energy: -3.931 local terms energy: -893.442264 where: bonds (distance) C4'-P energy: -151.070 bonds (distance) P-C4' energy: -171.963 flat angles C4'-P-C4' energy: -189.175 flat angles P-C4'-P energy: -131.708 tors. eta vs tors. theta energy: -249.526 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2709.444242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.444242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.637404 (E_RNA) where: Base-Base interactions energy: -1866.939 where: short stacking energy: -792.354 Base-Backbone interact. energy: -2.064 local terms energy: -844.634026 where: bonds (distance) C4'-P energy: -151.913 bonds (distance) P-C4' energy: -142.253 flat angles C4'-P-C4' energy: -184.969 flat angles P-C4'-P energy: -125.219 tors. eta vs tors. theta energy: -240.280 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2551.976756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.976756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.805885 (E_RNA) where: Base-Base interactions energy: -1756.841 where: short stacking energy: -769.120 Base-Backbone interact. energy: -3.027 local terms energy: -795.938235 where: bonds (distance) C4'-P energy: -139.728 bonds (distance) P-C4' energy: -141.472 flat angles C4'-P-C4' energy: -174.601 flat angles P-C4'-P energy: -113.446 tors. eta vs tors. theta energy: -226.692 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2444.432018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.432018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.119571 (E_RNA) where: Base-Base interactions energy: -1668.219 where: short stacking energy: -745.883 Base-Backbone interact. energy: -2.123 local terms energy: -778.777981 where: bonds (distance) C4'-P energy: -148.613 bonds (distance) P-C4' energy: -154.311 flat angles C4'-P-C4' energy: -157.729 flat angles P-C4'-P energy: -102.526 tors. eta vs tors. theta energy: -215.599 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2320.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.958853 (E_RNA) where: Base-Base interactions energy: -1576.986 where: short stacking energy: -655.290 Base-Backbone interact. energy: -2.415 local terms energy: -744.558027 where: bonds (distance) C4'-P energy: -131.579 bonds (distance) P-C4' energy: -147.718 flat angles C4'-P-C4' energy: -165.443 flat angles P-C4'-P energy: -115.028 tors. eta vs tors. theta energy: -184.790 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2275.005688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.005688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.295184 (E_RNA) where: Base-Base interactions energy: -1541.043 where: short stacking energy: -655.856 Base-Backbone interact. energy: 0.044 local terms energy: -740.295982 where: bonds (distance) C4'-P energy: -132.515 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -164.051 flat angles P-C4'-P energy: -118.964 tors. eta vs tors. theta energy: -186.532 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1992.643927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.982628 (E_RNA) where: Base-Base interactions energy: -1369.736 where: short stacking energy: -545.677 Base-Backbone interact. energy: 4.880 local terms energy: -637.126608 where: bonds (distance) C4'-P energy: -147.595 bonds (distance) P-C4' energy: -147.503 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -91.038 tors. eta vs tors. theta energy: -112.587 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2081.785486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.003374 (E_RNA) where: Base-Base interactions energy: -1417.134 where: short stacking energy: -584.254 Base-Backbone interact. energy: 0.378 local terms energy: -674.247033 where: bonds (distance) C4'-P energy: -125.008 bonds (distance) P-C4' energy: -138.765 flat angles C4'-P-C4' energy: -164.054 flat angles P-C4'-P energy: -88.194 tors. eta vs tors. theta energy: -158.226 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -3015.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.504731 (E_RNA) where: Base-Base interactions energy: -2070.604 where: short stacking energy: -887.541 Base-Backbone interact. energy: -3.980 local terms energy: -941.920529 where: bonds (distance) C4'-P energy: -161.545 bonds (distance) P-C4' energy: -185.733 flat angles C4'-P-C4' energy: -198.471 flat angles P-C4'-P energy: -133.859 tors. eta vs tors. theta energy: -262.312 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2909.630841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.630841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.378761 (E_RNA) where: Base-Base interactions energy: -1988.591 where: short stacking energy: -881.427 Base-Backbone interact. energy: -1.670 local terms energy: -929.117381 where: bonds (distance) C4'-P energy: -178.761 bonds (distance) P-C4' energy: -160.146 flat angles C4'-P-C4' energy: -200.079 flat angles P-C4'-P energy: -137.845 tors. eta vs tors. theta energy: -252.287 Dist. restrs. and SS energy: 9.748 (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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2823.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.647322 (E_RNA) where: Base-Base interactions energy: -1946.534 where: short stacking energy: -814.032 Base-Backbone interact. energy: -2.377 local terms energy: -876.736564 where: bonds (distance) C4'-P energy: -161.172 bonds (distance) P-C4' energy: -152.641 flat angles C4'-P-C4' energy: -176.300 flat angles P-C4'-P energy: -135.839 tors. eta vs tors. theta energy: -250.785 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2717.901075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.901075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.493963 (E_RNA) where: Base-Base interactions energy: -1865.664 where: short stacking energy: -803.377 Base-Backbone interact. energy: -2.616 local terms energy: -854.213848 where: bonds (distance) C4'-P energy: -158.208 bonds (distance) P-C4' energy: -165.697 flat angles C4'-P-C4' energy: -178.105 flat angles P-C4'-P energy: -109.110 tors. eta vs tors. theta energy: -243.093 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2555.017502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.017502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.672728 (E_RNA) where: Base-Base interactions energy: -1729.913 where: short stacking energy: -769.700 Base-Backbone interact. energy: -0.807 local terms energy: -826.952586 where: bonds (distance) C4'-P energy: -141.412 bonds (distance) P-C4' energy: -149.837 flat angles C4'-P-C4' energy: -193.130 flat angles P-C4'-P energy: -115.410 tors. eta vs tors. theta energy: -227.163 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2401.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.793902 (E_RNA) where: Base-Base interactions energy: -1654.532 where: short stacking energy: -732.598 Base-Backbone interact. energy: -4.737 local terms energy: -747.525158 where: bonds (distance) C4'-P energy: -128.367 bonds (distance) P-C4' energy: -137.323 flat angles C4'-P-C4' energy: -171.140 flat angles P-C4'-P energy: -109.100 tors. eta vs tors. theta energy: -201.595 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2369.317123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.171216 (E_RNA) where: Base-Base interactions energy: -1618.307 where: short stacking energy: -719.505 Base-Backbone interact. energy: -1.782 local terms energy: -752.082531 where: bonds (distance) C4'-P energy: -139.763 bonds (distance) P-C4' energy: -160.433 flat angles C4'-P-C4' energy: -153.132 flat angles P-C4'-P energy: -96.970 tors. eta vs tors. theta energy: -201.785 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2213.013847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.013847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.857210 (E_RNA) where: Base-Base interactions energy: -1584.045 where: short stacking energy: -641.790 Base-Backbone interact. energy: -1.263 local terms energy: -631.548834 where: bonds (distance) C4'-P energy: -99.447 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -153.909 flat angles P-C4'-P energy: -94.057 tors. eta vs tors. theta energy: -159.300 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2094.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.124256 (E_RNA) where: Base-Base interactions energy: -1439.267 where: short stacking energy: -590.272 Base-Backbone interact. energy: -1.185 local terms energy: -666.672281 where: bonds (distance) C4'-P energy: -144.411 bonds (distance) P-C4' energy: -130.226 flat angles C4'-P-C4' energy: -153.506 flat angles P-C4'-P energy: -88.705 tors. eta vs tors. theta energy: -149.825 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1972.909989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.909989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.549618 (E_RNA) where: Base-Base interactions energy: -1374.491 where: short stacking energy: -558.968 Base-Backbone interact. energy: 3.196 local terms energy: -612.254843 where: bonds (distance) C4'-P energy: -109.332 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -133.510 flat angles P-C4'-P energy: -99.691 tors. eta vs tors. theta energy: -138.468 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -3007.527792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.527792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.667086 (E_RNA) where: Base-Base interactions energy: -2084.784 where: short stacking energy: -873.030 Base-Backbone interact. energy: 0.343 local terms energy: -925.226211 where: bonds (distance) C4'-P energy: -171.047 bonds (distance) P-C4' energy: -166.502 flat angles C4'-P-C4' energy: -190.827 flat angles P-C4'-P energy: -135.492 tors. eta vs tors. theta energy: -261.358 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2903.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.435683 (E_RNA) where: Base-Base interactions energy: -2002.927 where: short stacking energy: -875.403 Base-Backbone interact. energy: -3.351 local terms energy: -904.157441 where: bonds (distance) C4'-P energy: -156.948 bonds (distance) P-C4' energy: -163.227 flat angles C4'-P-C4' energy: -189.537 flat angles P-C4'-P energy: -143.663 tors. eta vs tors. theta energy: -250.782 Dist. restrs. and SS energy: 6.890 (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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2781.315505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.373219 (E_RNA) where: Base-Base interactions energy: -1886.556 where: short stacking energy: -842.124 Base-Backbone interact. energy: -0.858 local terms energy: -896.959135 where: bonds (distance) C4'-P energy: -177.738 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -193.376 flat angles P-C4'-P energy: -120.002 tors. eta vs tors. theta energy: -256.247 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2685.157231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.157231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.816931 (E_RNA) where: Base-Base interactions energy: -1825.002 where: short stacking energy: -764.996 Base-Backbone interact. energy: -3.083 local terms energy: -861.731769 where: bonds (distance) C4'-P energy: -160.005 bonds (distance) P-C4' energy: -147.360 flat angles C4'-P-C4' energy: -194.864 flat angles P-C4'-P energy: -124.294 tors. eta vs tors. theta energy: -235.209 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2550.105686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.105686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.488472 (E_RNA) where: Base-Base interactions energy: -1737.843 where: short stacking energy: -764.683 Base-Backbone interact. energy: -0.506 local terms energy: -819.139110 where: bonds (distance) C4'-P energy: -156.265 bonds (distance) P-C4' energy: -145.513 flat angles C4'-P-C4' energy: -181.854 flat angles P-C4'-P energy: -112.699 tors. eta vs tors. theta energy: -222.808 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2396.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.296474 (E_RNA) where: Base-Base interactions energy: -1654.879 where: short stacking energy: -695.892 Base-Backbone interact. energy: 0.208 local terms energy: -747.625392 where: bonds (distance) C4'-P energy: -136.369 bonds (distance) P-C4' energy: -162.654 flat angles C4'-P-C4' energy: -157.474 flat angles P-C4'-P energy: -99.663 tors. eta vs tors. theta energy: -191.465 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2313.846972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.846972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.680356 (E_RNA) where: Base-Base interactions energy: -1586.580 where: short stacking energy: -662.805 Base-Backbone interact. energy: -5.198 local terms energy: -725.901556 where: bonds (distance) C4'-P energy: -123.288 bonds (distance) P-C4' energy: -143.239 flat angles C4'-P-C4' energy: -156.710 flat angles P-C4'-P energy: -112.924 tors. eta vs tors. theta energy: -189.740 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2235.272585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.272585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.717899 (E_RNA) where: Base-Base interactions energy: -1541.830 where: short stacking energy: -623.792 Base-Backbone interact. energy: 6.318 local terms energy: -704.205681 where: bonds (distance) C4'-P energy: -134.660 bonds (distance) P-C4' energy: -145.736 flat angles C4'-P-C4' energy: -171.071 flat angles P-C4'-P energy: -92.713 tors. eta vs tors. theta energy: -160.025 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2113.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.633291 (E_RNA) where: Base-Base interactions energy: -1457.730 where: short stacking energy: -601.241 Base-Backbone interact. energy: -0.052 local terms energy: -663.850508 where: bonds (distance) C4'-P energy: -124.856 bonds (distance) P-C4' energy: -123.375 flat angles C4'-P-C4' energy: -159.524 flat angles P-C4'-P energy: -93.098 tors. eta vs tors. theta energy: -162.996 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -2002.829329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.829329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.559302 (E_RNA) where: Base-Base interactions energy: -1404.867 where: short stacking energy: -569.083 Base-Backbone interact. energy: -4.436 local terms energy: -597.255948 where: bonds (distance) C4'-P energy: -117.673 bonds (distance) P-C4' energy: -113.071 flat angles C4'-P-C4' energy: -123.116 flat angles P-C4'-P energy: -110.454 tors. eta vs tors. theta energy: -132.941 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -3011.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.259808 (E_RNA) where: Base-Base interactions energy: -2062.761 where: short stacking energy: -874.767 Base-Backbone interact. energy: -1.922 local terms energy: -950.577213 where: bonds (distance) C4'-P energy: -175.146 bonds (distance) P-C4' energy: -176.010 flat angles C4'-P-C4' energy: -198.702 flat angles P-C4'-P energy: -146.800 tors. eta vs tors. theta energy: -253.919 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2901.918134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.918134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.144332 (E_RNA) where: Base-Base interactions energy: -1996.762 where: short stacking energy: -878.650 Base-Backbone interact. energy: -0.799 local terms energy: -908.583355 where: bonds (distance) C4'-P energy: -168.597 bonds (distance) P-C4' energy: -151.256 flat angles C4'-P-C4' energy: -195.069 flat angles P-C4'-P energy: -128.277 tors. eta vs tors. theta energy: -265.384 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2773.958208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.958208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.488074 (E_RNA) where: Base-Base interactions energy: -1925.308 where: short stacking energy: -830.722 Base-Backbone interact. energy: -0.582 local terms energy: -850.597785 where: bonds (distance) C4'-P energy: -135.435 bonds (distance) P-C4' energy: -154.567 flat angles C4'-P-C4' energy: -196.973 flat angles P-C4'-P energy: -122.068 tors. eta vs tors. theta energy: -241.555 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2711.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.543846 (E_RNA) where: Base-Base interactions energy: -1860.467 where: short stacking energy: -786.485 Base-Backbone interact. energy: -2.816 local terms energy: -851.261571 where: bonds (distance) C4'-P energy: -151.101 bonds (distance) P-C4' energy: -175.493 flat angles C4'-P-C4' energy: -181.722 flat angles P-C4'-P energy: -119.984 tors. eta vs tors. theta energy: -222.961 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2576.313178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.313178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.118101 (E_RNA) where: Base-Base interactions energy: -1736.986 where: short stacking energy: -744.626 Base-Backbone interact. energy: -3.521 local terms energy: -846.610296 where: bonds (distance) C4'-P energy: -158.145 bonds (distance) P-C4' energy: -162.154 flat angles C4'-P-C4' energy: -185.184 flat angles P-C4'-P energy: -120.136 tors. eta vs tors. theta energy: -220.990 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2439.075139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.075139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.042295 (E_RNA) where: Base-Base interactions energy: -1652.774 where: short stacking energy: -694.528 Base-Backbone interact. energy: -1.204 local terms energy: -788.064413 where: bonds (distance) C4'-P energy: -144.634 bonds (distance) P-C4' energy: -145.905 flat angles C4'-P-C4' energy: -182.219 flat angles P-C4'-P energy: -109.422 tors. eta vs tors. theta energy: -205.885 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2307.467923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.467923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.772323 (E_RNA) where: Base-Base interactions energy: -1556.754 where: short stacking energy: -656.508 Base-Backbone interact. energy: -3.075 local terms energy: -752.943321 where: bonds (distance) C4'-P energy: -128.990 bonds (distance) P-C4' energy: -154.046 flat angles C4'-P-C4' energy: -177.833 flat angles P-C4'-P energy: -112.390 tors. eta vs tors. theta energy: -179.684 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2243.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.214448 (E_RNA) where: Base-Base interactions energy: -1533.731 where: short stacking energy: -626.034 Base-Backbone interact. energy: -1.035 local terms energy: -715.448239 where: bonds (distance) C4'-P energy: -135.826 bonds (distance) P-C4' energy: -139.770 flat angles C4'-P-C4' energy: -163.749 flat angles P-C4'-P energy: -90.823 tors. eta vs tors. theta energy: -185.280 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2023.528894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.528894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.648436 (E_RNA) where: Base-Base interactions energy: -1430.951 where: short stacking energy: -567.710 Base-Backbone interact. energy: 0.343 local terms energy: -602.040577 where: bonds (distance) C4'-P energy: -105.685 bonds (distance) P-C4' energy: -127.801 flat angles C4'-P-C4' energy: -143.530 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -140.424 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1933.675483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.675483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.694085 (E_RNA) where: Base-Base interactions energy: -1382.962 where: short stacking energy: -563.909 Base-Backbone interact. energy: 4.817 local terms energy: -567.549234 where: bonds (distance) C4'-P energy: -104.167 bonds (distance) P-C4' energy: -111.948 flat angles C4'-P-C4' energy: -148.610 flat angles P-C4'-P energy: -70.592 tors. eta vs tors. theta energy: -132.232 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -3007.624322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.624322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.394923 (E_RNA) where: Base-Base interactions energy: -2069.912 where: short stacking energy: -874.061 Base-Backbone interact. energy: -4.593 local terms energy: -934.890174 where: bonds (distance) C4'-P energy: -182.272 bonds (distance) P-C4' energy: -159.821 flat angles C4'-P-C4' energy: -198.483 flat angles P-C4'-P energy: -138.761 tors. eta vs tors. theta energy: -255.554 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2871.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.834143 (E_RNA) where: Base-Base interactions energy: -1970.052 where: short stacking energy: -827.623 Base-Backbone interact. energy: -1.609 local terms energy: -908.173721 where: bonds (distance) C4'-P energy: -163.310 bonds (distance) P-C4' energy: -165.173 flat angles C4'-P-C4' energy: -187.927 flat angles P-C4'-P energy: -132.097 tors. eta vs tors. theta energy: -259.667 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2763.314938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.314938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.305195 (E_RNA) where: Base-Base interactions energy: -1881.824 where: short stacking energy: -820.808 Base-Backbone interact. energy: -0.599 local terms energy: -882.882362 where: bonds (distance) C4'-P energy: -171.188 bonds (distance) P-C4' energy: -149.609 flat angles C4'-P-C4' energy: -180.453 flat angles P-C4'-P energy: -121.380 tors. eta vs tors. theta energy: -260.253 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2694.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.665514 (E_RNA) where: Base-Base interactions energy: -1798.540 where: short stacking energy: -789.201 Base-Backbone interact. energy: -1.622 local terms energy: -898.503395 where: bonds (distance) C4'-P energy: -156.290 bonds (distance) P-C4' energy: -179.169 flat angles C4'-P-C4' energy: -171.404 flat angles P-C4'-P energy: -141.903 tors. eta vs tors. theta energy: -249.738 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2538.227190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.227190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.011731 (E_RNA) where: Base-Base interactions energy: -1723.916 where: short stacking energy: -720.744 Base-Backbone interact. energy: -4.354 local terms energy: -816.741677 where: bonds (distance) C4'-P energy: -164.871 bonds (distance) P-C4' energy: -159.577 flat angles C4'-P-C4' energy: -166.193 flat angles P-C4'-P energy: -106.098 tors. eta vs tors. theta energy: -220.003 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2406.711053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.711053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.283009 (E_RNA) where: Base-Base interactions energy: -1631.572 where: short stacking energy: -716.823 Base-Backbone interact. energy: -2.835 local terms energy: -774.876212 where: bonds (distance) C4'-P energy: -148.057 bonds (distance) P-C4' energy: -156.739 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -119.454 tors. eta vs tors. theta energy: -193.366 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2359.064119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.064119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.727207 (E_RNA) where: Base-Base interactions energy: -1632.988 where: short stacking energy: -689.746 Base-Backbone interact. energy: -1.305 local terms energy: -729.433767 where: bonds (distance) C4'-P energy: -147.260 bonds (distance) P-C4' energy: -137.486 flat angles C4'-P-C4' energy: -175.093 flat angles P-C4'-P energy: -80.464 tors. eta vs tors. theta energy: -189.131 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2250.973334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.973334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.464544 (E_RNA) where: Base-Base interactions energy: -1531.852 where: short stacking energy: -636.902 Base-Backbone interact. energy: 1.422 local terms energy: -723.034037 where: bonds (distance) C4'-P energy: -145.335 bonds (distance) P-C4' energy: -149.123 flat angles C4'-P-C4' energy: -155.759 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -174.313 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2102.943570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.943570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.124902 (E_RNA) where: Base-Base interactions energy: -1450.665 where: short stacking energy: -582.578 Base-Backbone interact. energy: 3.566 local terms energy: -665.025932 where: bonds (distance) C4'-P energy: -127.054 bonds (distance) P-C4' energy: -144.017 flat angles C4'-P-C4' energy: -131.378 flat angles P-C4'-P energy: -95.981 tors. eta vs tors. theta energy: -166.596 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1900.823427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.823427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.056288 (E_RNA) where: Base-Base interactions energy: -1320.529 where: short stacking energy: -507.884 Base-Backbone interact. energy: 2.343 local terms energy: -595.870624 where: bonds (distance) C4'-P energy: -118.888 bonds (distance) P-C4' energy: -142.119 flat angles C4'-P-C4' energy: -136.542 flat angles P-C4'-P energy: -83.312 tors. eta vs tors. theta energy: -115.010 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3008.119443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.119443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.559577 (E_RNA) where: Base-Base interactions energy: -2076.423 where: short stacking energy: -878.698 Base-Backbone interact. energy: -5.657 local terms energy: -927.479458 where: bonds (distance) C4'-P energy: -172.512 bonds (distance) P-C4' energy: -180.937 flat angles C4'-P-C4' energy: -175.411 flat angles P-C4'-P energy: -138.605 tors. eta vs tors. theta energy: -260.014 Dist. restrs. and SS energy: 1.440 (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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2916.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.765550 (E_RNA) where: Base-Base interactions energy: -2007.535 where: short stacking energy: -867.399 Base-Backbone interact. energy: -1.521 local terms energy: -915.708839 where: bonds (distance) C4'-P energy: -164.160 bonds (distance) P-C4' energy: -161.046 flat angles C4'-P-C4' energy: -193.208 flat angles P-C4'-P energy: -131.789 tors. eta vs tors. theta energy: -265.506 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2741.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.277259 (E_RNA) where: Base-Base interactions energy: -1863.641 where: short stacking energy: -806.544 Base-Backbone interact. energy: -2.684 local terms energy: -876.951768 where: bonds (distance) C4'-P energy: -174.477 bonds (distance) P-C4' energy: -159.622 flat angles C4'-P-C4' energy: -171.461 flat angles P-C4'-P energy: -134.538 tors. eta vs tors. theta energy: -236.854 Dist. restrs. and SS energy: 1.850 (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: 338 Temperature: 1.050000 Total energy: -2686.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.120074 (E_RNA) where: Base-Base interactions energy: -1811.519 where: short stacking energy: -785.116 Base-Backbone interact. energy: 2.662 local terms energy: -880.262892 where: bonds (distance) C4'-P energy: -146.297 bonds (distance) P-C4' energy: -177.413 flat angles C4'-P-C4' energy: -182.272 flat angles P-C4'-P energy: -135.968 tors. eta vs tors. theta energy: -238.313 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2556.109357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.109357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.709629 (E_RNA) where: Base-Base interactions energy: -1751.767 where: short stacking energy: -726.128 Base-Backbone interact. energy: -2.966 local terms energy: -809.976234 where: bonds (distance) C4'-P energy: -145.533 bonds (distance) P-C4' energy: -155.289 flat angles C4'-P-C4' energy: -170.409 flat angles P-C4'-P energy: -125.679 tors. eta vs tors. theta energy: -213.067 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2394.195929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.195929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.650397 (E_RNA) where: Base-Base interactions energy: -1642.428 where: short stacking energy: -662.021 Base-Backbone interact. energy: -4.182 local terms energy: -753.039796 where: bonds (distance) C4'-P energy: -144.489 bonds (distance) P-C4' energy: -163.976 flat angles C4'-P-C4' energy: -158.966 flat angles P-C4'-P energy: -103.655 tors. eta vs tors. theta energy: -181.953 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2284.532852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.532852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.518739 (E_RNA) where: Base-Base interactions energy: -1585.696 where: short stacking energy: -654.863 Base-Backbone interact. energy: -5.842 local terms energy: -695.979923 where: bonds (distance) C4'-P energy: -126.119 bonds (distance) P-C4' energy: -144.891 flat angles C4'-P-C4' energy: -152.116 flat angles P-C4'-P energy: -103.132 tors. eta vs tors. theta energy: -169.722 Dist. restrs. and SS energy: 2.986 (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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2230.190188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.190188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.802661 (E_RNA) where: Base-Base interactions energy: -1564.042 where: short stacking energy: -637.599 Base-Backbone interact. energy: 1.862 local terms energy: -669.623509 where: bonds (distance) C4'-P energy: -113.275 bonds (distance) P-C4' energy: -133.910 flat angles C4'-P-C4' energy: -167.746 flat angles P-C4'-P energy: -87.294 tors. eta vs tors. theta energy: -167.399 Dist. restrs. and SS energy: 1.612 (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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2138.524937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.524937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.099255 (E_RNA) where: Base-Base interactions energy: -1486.834 where: short stacking energy: -607.520 Base-Backbone interact. energy: -1.449 local terms energy: -655.815547 where: bonds (distance) C4'-P energy: -120.913 bonds (distance) P-C4' energy: -131.054 flat angles C4'-P-C4' energy: -152.484 flat angles P-C4'-P energy: -88.542 tors. eta vs tors. theta energy: -162.823 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -2019.669246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.669246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.083519 (E_RNA) where: Base-Base interactions energy: -1393.908 where: short stacking energy: -560.813 Base-Backbone interact. energy: 0.678 local terms energy: -632.853715 where: bonds (distance) C4'-P energy: -117.604 bonds (distance) P-C4' energy: -122.926 flat angles C4'-P-C4' energy: -157.831 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -155.559 Dist. restrs. and SS energy: 6.414 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -3000.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.626290 (E_RNA) where: Base-Base interactions energy: -2045.562 where: short stacking energy: -853.425 Base-Backbone interact. energy: -0.958 local terms energy: -955.105997 where: bonds (distance) C4'-P energy: -170.056 bonds (distance) P-C4' energy: -173.941 flat angles C4'-P-C4' energy: -202.103 flat angles P-C4'-P energy: -147.804 tors. eta vs tors. theta energy: -261.202 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2927.463817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.463817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.049278 (E_RNA) where: Base-Base interactions energy: -2009.132 where: short stacking energy: -847.217 Base-Backbone interact. energy: -0.912 local terms energy: -925.005645 where: bonds (distance) C4'-P energy: -163.943 bonds (distance) P-C4' energy: -168.036 flat angles C4'-P-C4' energy: -192.817 flat angles P-C4'-P energy: -140.651 tors. eta vs tors. theta energy: -259.559 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2748.988297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.988297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.690998 (E_RNA) where: Base-Base interactions energy: -1861.242 where: short stacking energy: -792.110 Base-Backbone interact. energy: -3.606 local terms energy: -886.843816 where: bonds (distance) C4'-P energy: -158.969 bonds (distance) P-C4' energy: -180.780 flat angles C4'-P-C4' energy: -195.032 flat angles P-C4'-P energy: -127.953 tors. eta vs tors. theta energy: -224.109 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2629.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.906107 (E_RNA) where: Base-Base interactions energy: -1819.987 where: short stacking energy: -808.661 Base-Backbone interact. energy: -0.905 local terms energy: -817.014844 where: bonds (distance) C4'-P energy: -132.095 bonds (distance) P-C4' energy: -153.579 flat angles C4'-P-C4' energy: -175.777 flat angles P-C4'-P energy: -116.533 tors. eta vs tors. theta energy: -239.030 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2639.648783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.648783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.061024 (E_RNA) where: Base-Base interactions energy: -1813.777 where: short stacking energy: -803.724 Base-Backbone interact. energy: -2.084 local terms energy: -828.199311 where: bonds (distance) C4'-P energy: -149.762 bonds (distance) P-C4' energy: -131.747 flat angles C4'-P-C4' energy: -192.148 flat angles P-C4'-P energy: -106.646 tors. eta vs tors. theta energy: -247.896 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2423.233340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.233340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.171164 (E_RNA) where: Base-Base interactions energy: -1670.802 where: short stacking energy: -698.975 Base-Backbone interact. energy: -0.944 local terms energy: -755.424696 where: bonds (distance) C4'-P energy: -163.833 bonds (distance) P-C4' energy: -125.155 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -111.061 tors. eta vs tors. theta energy: -200.673 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2339.875081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.875081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.843275 (E_RNA) where: Base-Base interactions energy: -1624.249 where: short stacking energy: -647.336 Base-Backbone interact. energy: -0.769 local terms energy: -720.824990 where: bonds (distance) C4'-P energy: -145.538 bonds (distance) P-C4' energy: -150.868 flat angles C4'-P-C4' energy: -144.929 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -184.777 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2217.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.288670 (E_RNA) where: Base-Base interactions energy: -1523.097 where: short stacking energy: -626.848 Base-Backbone interact. energy: -1.267 local terms energy: -696.924167 where: bonds (distance) C4'-P energy: -134.365 bonds (distance) P-C4' energy: -144.803 flat angles C4'-P-C4' energy: -144.211 flat angles P-C4'-P energy: -95.615 tors. eta vs tors. theta energy: -177.930 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2062.414754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.414754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.970101 (E_RNA) where: Base-Base interactions energy: -1466.080 where: short stacking energy: -590.718 Base-Backbone interact. energy: -4.007 local terms energy: -598.882892 where: bonds (distance) C4'-P energy: -89.732 bonds (distance) P-C4' energy: -141.063 flat angles C4'-P-C4' energy: -149.296 flat angles P-C4'-P energy: -76.316 tors. eta vs tors. theta energy: -142.476 Dist. restrs. and SS energy: 6.555 (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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1950.342532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.342532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.925146 (E_RNA) where: Base-Base interactions energy: -1382.947 where: short stacking energy: -565.113 Base-Backbone interact. energy: -3.801 local terms energy: -578.177014 where: bonds (distance) C4'-P energy: -131.843 bonds (distance) P-C4' energy: -109.180 flat angles C4'-P-C4' energy: -132.857 flat angles P-C4'-P energy: -69.971 tors. eta vs tors. theta energy: -134.326 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2982.760629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.760629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.151522 (E_RNA) where: Base-Base interactions energy: -2072.507 where: short stacking energy: -883.374 Base-Backbone interact. energy: -2.008 local terms energy: -910.636302 where: bonds (distance) C4'-P energy: -162.891 bonds (distance) P-C4' energy: -156.429 flat angles C4'-P-C4' energy: -203.367 flat angles P-C4'-P energy: -130.117 tors. eta vs tors. theta energy: -257.833 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2923.493787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.493787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.852353 (E_RNA) where: Base-Base interactions energy: -1999.759 where: short stacking energy: -898.026 Base-Backbone interact. energy: -1.008 local terms energy: -929.085679 where: bonds (distance) C4'-P energy: -174.569 bonds (distance) P-C4' energy: -172.421 flat angles C4'-P-C4' energy: -196.274 flat angles P-C4'-P energy: -123.979 tors. eta vs tors. theta energy: -261.842 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2764.977212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.977212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.746418 (E_RNA) where: Base-Base interactions energy: -1879.207 where: short stacking energy: -852.462 Base-Backbone interact. energy: 2.185 local terms energy: -890.724187 where: bonds (distance) C4'-P energy: -157.075 bonds (distance) P-C4' energy: -167.834 flat angles C4'-P-C4' energy: -197.567 flat angles P-C4'-P energy: -116.635 tors. eta vs tors. theta energy: -251.613 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2651.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.818206 (E_RNA) where: Base-Base interactions energy: -1797.334 where: short stacking energy: -784.600 Base-Backbone interact. energy: 0.310 local terms energy: -861.793517 where: bonds (distance) C4'-P energy: -155.387 bonds (distance) P-C4' energy: -172.224 flat angles C4'-P-C4' energy: -184.319 flat angles P-C4'-P energy: -112.416 tors. eta vs tors. theta energy: -237.447 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2576.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.452219 (E_RNA) where: Base-Base interactions energy: -1785.240 where: short stacking energy: -772.012 Base-Backbone interact. energy: -1.992 local terms energy: -793.219689 where: bonds (distance) C4'-P energy: -145.733 bonds (distance) P-C4' energy: -145.360 flat angles C4'-P-C4' energy: -182.728 flat angles P-C4'-P energy: -102.837 tors. eta vs tors. theta energy: -216.561 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2454.220934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.957781 (E_RNA) where: Base-Base interactions energy: -1687.736 where: short stacking energy: -721.673 Base-Backbone interact. energy: -2.695 local terms energy: -767.527344 where: bonds (distance) C4'-P energy: -152.110 bonds (distance) P-C4' energy: -142.106 flat angles C4'-P-C4' energy: -165.657 flat angles P-C4'-P energy: -112.930 tors. eta vs tors. theta energy: -194.724 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2288.215989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.215989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.609367 (E_RNA) where: Base-Base interactions energy: -1575.758 where: short stacking energy: -629.271 Base-Backbone interact. energy: -2.675 local terms energy: -713.176866 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -152.427 flat angles C4'-P-C4' energy: -160.339 flat angles P-C4'-P energy: -106.601 tors. eta vs tors. theta energy: -170.687 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2258.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.462978 (E_RNA) where: Base-Base interactions energy: -1543.306 where: short stacking energy: -618.506 Base-Backbone interact. energy: -3.573 local terms energy: -715.584267 where: bonds (distance) C4'-P energy: -141.112 bonds (distance) P-C4' energy: -139.346 flat angles C4'-P-C4' energy: -157.812 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -183.138 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2006.114645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.114645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.625210 (E_RNA) where: Base-Base interactions energy: -1368.731 where: short stacking energy: -583.053 Base-Backbone interact. energy: -3.599 local terms energy: -649.294806 where: bonds (distance) C4'-P energy: -129.255 bonds (distance) P-C4' energy: -129.570 flat angles C4'-P-C4' energy: -155.290 flat angles P-C4'-P energy: -81.893 tors. eta vs tors. theta energy: -153.287 Dist. restrs. and SS energy: 15.511 (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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -2028.173522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.173522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.566642 (E_RNA) where: Base-Base interactions energy: -1401.492 where: short stacking energy: -582.525 Base-Backbone interact. energy: 0.561 local terms energy: -632.636225 where: bonds (distance) C4'-P energy: -129.639 bonds (distance) P-C4' energy: -124.890 flat angles C4'-P-C4' energy: -136.174 flat angles P-C4'-P energy: -84.285 tors. eta vs tors. theta energy: -157.648 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -3006.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.125946 (E_RNA) where: Base-Base interactions energy: -2082.199 where: short stacking energy: -876.525 Base-Backbone interact. energy: -1.025 local terms energy: -924.902176 where: bonds (distance) C4'-P energy: -172.684 bonds (distance) P-C4' energy: -170.562 flat angles C4'-P-C4' energy: -177.867 flat angles P-C4'-P energy: -135.053 tors. eta vs tors. theta energy: -268.736 Dist. restrs. and SS energy: 1.898 (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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2904.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.321522 (E_RNA) where: Base-Base interactions energy: -1990.376 where: short stacking energy: -880.983 Base-Backbone interact. energy: -2.190 local terms energy: -917.756099 where: bonds (distance) C4'-P energy: -164.767 bonds (distance) P-C4' energy: -160.080 flat angles C4'-P-C4' energy: -193.326 flat angles P-C4'-P energy: -139.601 tors. eta vs tors. theta energy: -259.982 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2798.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.060337 (E_RNA) where: Base-Base interactions energy: -1891.698 where: short stacking energy: -842.870 Base-Backbone interact. energy: -1.971 local terms energy: -907.391615 where: bonds (distance) C4'-P energy: -147.089 bonds (distance) P-C4' energy: -177.062 flat angles C4'-P-C4' energy: -192.424 flat angles P-C4'-P energy: -135.746 tors. eta vs tors. theta energy: -255.070 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: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2638.336823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.336823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.140960 (E_RNA) where: Base-Base interactions energy: -1810.418 where: short stacking energy: -757.125 Base-Backbone interact. energy: -3.991 local terms energy: -830.731819 where: bonds (distance) C4'-P energy: -166.763 bonds (distance) P-C4' energy: -152.751 flat angles C4'-P-C4' energy: -179.551 flat angles P-C4'-P energy: -109.480 tors. eta vs tors. theta energy: -222.187 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2530.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.243483 (E_RNA) where: Base-Base interactions energy: -1752.139 where: short stacking energy: -771.649 Base-Backbone interact. energy: -1.683 local terms energy: -786.420818 where: bonds (distance) C4'-P energy: -142.156 bonds (distance) P-C4' energy: -121.333 flat angles C4'-P-C4' energy: -171.346 flat angles P-C4'-P energy: -121.998 tors. eta vs tors. theta energy: -229.588 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2439.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.772605 (E_RNA) where: Base-Base interactions energy: -1664.070 where: short stacking energy: -711.758 Base-Backbone interact. energy: 1.197 local terms energy: -779.899161 where: bonds (distance) C4'-P energy: -138.881 bonds (distance) P-C4' energy: -140.249 flat angles C4'-P-C4' energy: -175.771 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -207.581 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2247.207249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.207249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.527435 (E_RNA) where: Base-Base interactions energy: -1557.882 where: short stacking energy: -635.042 Base-Backbone interact. energy: -1.618 local terms energy: -692.027769 where: bonds (distance) C4'-P energy: -151.015 bonds (distance) P-C4' energy: -129.217 flat angles C4'-P-C4' energy: -152.403 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -162.654 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2209.491498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.491498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.594436 (E_RNA) where: Base-Base interactions energy: -1544.871 where: short stacking energy: -639.075 Base-Backbone interact. energy: -2.158 local terms energy: -671.565333 where: bonds (distance) C4'-P energy: -131.021 bonds (distance) P-C4' energy: -132.487 flat angles C4'-P-C4' energy: -152.769 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -160.872 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2037.554468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.554468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.152856 (E_RNA) where: Base-Base interactions energy: -1420.341 where: short stacking energy: -591.935 Base-Backbone interact. energy: 5.877 local terms energy: -634.689756 where: bonds (distance) C4'-P energy: -121.744 bonds (distance) P-C4' energy: -140.395 flat angles C4'-P-C4' energy: -145.035 flat angles P-C4'-P energy: -94.948 tors. eta vs tors. theta energy: -132.568 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2017.765763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.765763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.601708 (E_RNA) where: Base-Base interactions energy: -1398.349 where: short stacking energy: -555.573 Base-Backbone interact. energy: -2.000 local terms energy: -625.252743 where: bonds (distance) C4'-P energy: -135.159 bonds (distance) P-C4' energy: -133.919 flat angles C4'-P-C4' energy: -129.063 flat angles P-C4'-P energy: -94.412 tors. eta vs tors. theta energy: -132.700 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3021.489990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.489990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.051481 (E_RNA) where: Base-Base interactions energy: -2100.731 where: short stacking energy: -907.083 Base-Backbone interact. energy: -0.239 local terms energy: -922.081534 where: bonds (distance) C4'-P energy: -164.317 bonds (distance) P-C4' energy: -159.370 flat angles C4'-P-C4' energy: -197.673 flat angles P-C4'-P energy: -141.849 tors. eta vs tors. theta energy: -258.873 Dist. restrs. and SS energy: 1.561 (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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2893.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.995952 (E_RNA) where: Base-Base interactions energy: -1981.967 where: short stacking energy: -860.362 Base-Backbone interact. energy: 0.684 local terms energy: -916.713285 where: bonds (distance) C4'-P energy: -163.642 bonds (distance) P-C4' energy: -184.138 flat angles C4'-P-C4' energy: -191.160 flat angles P-C4'-P energy: -134.001 tors. eta vs tors. theta energy: -243.772 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2803.646465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.646465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.748861 (E_RNA) where: Base-Base interactions energy: -1911.895 where: short stacking energy: -851.410 Base-Backbone interact. energy: 0.146 local terms energy: -894.000295 where: bonds (distance) C4'-P energy: -152.159 bonds (distance) P-C4' energy: -169.370 flat angles C4'-P-C4' energy: -186.735 flat angles P-C4'-P energy: -130.802 tors. eta vs tors. theta energy: -254.935 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2674.584898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.584898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.991268 (E_RNA) where: Base-Base interactions energy: -1833.710 where: short stacking energy: -769.459 Base-Backbone interact. energy: -2.258 local terms energy: -843.023499 where: bonds (distance) C4'-P energy: -151.649 bonds (distance) P-C4' energy: -165.249 flat angles C4'-P-C4' energy: -182.512 flat angles P-C4'-P energy: -114.044 tors. eta vs tors. theta energy: -229.570 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2555.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.744771 (E_RNA) where: Base-Base interactions energy: -1759.979 where: short stacking energy: -760.884 Base-Backbone interact. energy: 0.768 local terms energy: -803.533754 where: bonds (distance) C4'-P energy: -142.269 bonds (distance) P-C4' energy: -147.352 flat angles C4'-P-C4' energy: -170.262 flat angles P-C4'-P energy: -118.317 tors. eta vs tors. theta energy: -225.334 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2398.729642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.729642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.662586 (E_RNA) where: Base-Base interactions energy: -1644.427 where: short stacking energy: -687.992 Base-Backbone interact. energy: -1.345 local terms energy: -756.890403 where: bonds (distance) C4'-P energy: -147.466 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -173.505 flat angles P-C4'-P energy: -103.655 tors. eta vs tors. theta energy: -190.495 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2288.237903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.237903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.573793 (E_RNA) where: Base-Base interactions energy: -1549.121 where: short stacking energy: -641.865 Base-Backbone interact. energy: 3.396 local terms energy: -748.848097 where: bonds (distance) C4'-P energy: -151.675 bonds (distance) P-C4' energy: -163.893 flat angles C4'-P-C4' energy: -137.404 flat angles P-C4'-P energy: -109.853 tors. eta vs tors. theta energy: -186.023 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2190.518881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.518881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.327551 (E_RNA) where: Base-Base interactions energy: -1505.067 where: short stacking energy: -600.288 Base-Backbone interact. energy: -0.601 local terms energy: -690.659533 where: bonds (distance) C4'-P energy: -133.625 bonds (distance) P-C4' energy: -157.257 flat angles C4'-P-C4' energy: -158.911 flat angles P-C4'-P energy: -81.692 tors. eta vs tors. theta energy: -159.175 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2172.798372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.798372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.617319 (E_RNA) where: Base-Base interactions energy: -1510.786 where: short stacking energy: -609.948 Base-Backbone interact. energy: 4.732 local terms energy: -673.563788 where: bonds (distance) C4'-P energy: -130.323 bonds (distance) P-C4' energy: -128.066 flat angles C4'-P-C4' energy: -137.059 flat angles P-C4'-P energy: -99.735 tors. eta vs tors. theta energy: -178.381 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1971.658376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.658376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.942708 (E_RNA) where: Base-Base interactions energy: -1334.922 where: short stacking energy: -530.383 Base-Backbone interact. energy: 0.312 local terms energy: -645.332640 where: bonds (distance) C4'-P energy: -155.609 bonds (distance) P-C4' energy: -115.015 flat angles C4'-P-C4' energy: -158.219 flat angles P-C4'-P energy: -101.163 tors. eta vs tors. theta energy: -115.326 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -3044.614333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.614333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.028986 (E_RNA) where: Base-Base interactions energy: -2107.381 where: short stacking energy: -908.459 Base-Backbone interact. energy: -0.993 local terms energy: -938.655324 where: bonds (distance) C4'-P energy: -181.196 bonds (distance) P-C4' energy: -170.266 flat angles C4'-P-C4' energy: -197.400 flat angles P-C4'-P energy: -122.381 tors. eta vs tors. theta energy: -267.412 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2925.527873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.744206 (E_RNA) where: Base-Base interactions energy: -2020.934 where: short stacking energy: -882.108 Base-Backbone interact. energy: -4.135 local terms energy: -904.675015 where: bonds (distance) C4'-P energy: -163.062 bonds (distance) P-C4' energy: -147.679 flat angles C4'-P-C4' energy: -195.043 flat angles P-C4'-P energy: -128.909 tors. eta vs tors. theta energy: -269.981 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2753.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.747146 (E_RNA) where: Base-Base interactions energy: -1886.540 where: short stacking energy: -830.459 Base-Backbone interact. energy: 2.261 local terms energy: -871.468096 where: bonds (distance) C4'-P energy: -157.961 bonds (distance) P-C4' energy: -147.027 flat angles C4'-P-C4' energy: -205.063 flat angles P-C4'-P energy: -118.544 tors. eta vs tors. theta energy: -242.873 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2682.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.113257 (E_RNA) where: Base-Base interactions energy: -1823.171 where: short stacking energy: -758.337 Base-Backbone interact. energy: -2.292 local terms energy: -863.650331 where: bonds (distance) C4'-P energy: -168.915 bonds (distance) P-C4' energy: -169.661 flat angles C4'-P-C4' energy: -181.462 flat angles P-C4'-P energy: -119.067 tors. eta vs tors. theta energy: -224.545 Dist. restrs. and SS energy: 6.498 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2553.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.433469 (E_RNA) where: Base-Base interactions energy: -1754.394 where: short stacking energy: -756.665 Base-Backbone interact. energy: 2.026 local terms energy: -806.065973 where: bonds (distance) C4'-P energy: -141.798 bonds (distance) P-C4' energy: -159.468 flat angles C4'-P-C4' energy: -170.959 flat angles P-C4'-P energy: -119.542 tors. eta vs tors. theta energy: -214.300 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2402.482031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.482031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.470821 (E_RNA) where: Base-Base interactions energy: -1652.367 where: short stacking energy: -702.364 Base-Backbone interact. energy: -0.262 local terms energy: -752.841558 where: bonds (distance) C4'-P energy: -143.632 bonds (distance) P-C4' energy: -148.920 flat angles C4'-P-C4' energy: -159.031 flat angles P-C4'-P energy: -99.018 tors. eta vs tors. theta energy: -202.240 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2294.492823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.492823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.194260 (E_RNA) where: Base-Base interactions energy: -1568.474 where: short stacking energy: -659.939 Base-Backbone interact. energy: -4.626 local terms energy: -726.093770 where: bonds (distance) C4'-P energy: -142.945 bonds (distance) P-C4' energy: -127.356 flat angles C4'-P-C4' energy: -166.188 flat angles P-C4'-P energy: -106.284 tors. eta vs tors. theta energy: -183.322 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2210.498466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.498466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.201174 (E_RNA) where: Base-Base interactions energy: -1521.940 where: short stacking energy: -618.655 Base-Backbone interact. energy: -1.528 local terms energy: -693.732878 where: bonds (distance) C4'-P energy: -140.277 bonds (distance) P-C4' energy: -135.906 flat angles C4'-P-C4' energy: -163.535 flat angles P-C4'-P energy: -91.929 tors. eta vs tors. theta energy: -162.086 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2128.903808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.903808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.069949 (E_RNA) where: Base-Base interactions energy: -1461.185 where: short stacking energy: -612.993 Base-Backbone interact. energy: -1.241 local terms energy: -680.643060 where: bonds (distance) C4'-P energy: -125.432 bonds (distance) P-C4' energy: -147.254 flat angles C4'-P-C4' energy: -149.511 flat angles P-C4'-P energy: -90.318 tors. eta vs tors. theta energy: -168.127 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1958.825724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.825724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.902524 (E_RNA) where: Base-Base interactions energy: -1362.043 where: short stacking energy: -551.951 Base-Backbone interact. energy: -0.406 local terms energy: -607.453497 where: bonds (distance) C4'-P energy: -132.202 bonds (distance) P-C4' energy: -131.905 flat angles C4'-P-C4' energy: -126.210 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -130.283 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3038.627752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.627752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.644037 (E_RNA) where: Base-Base interactions energy: -2134.450 where: short stacking energy: -932.205 Base-Backbone interact. energy: 1.947 local terms energy: -909.141182 where: bonds (distance) C4'-P energy: -155.770 bonds (distance) P-C4' energy: -169.961 flat angles C4'-P-C4' energy: -198.574 flat angles P-C4'-P energy: -121.681 tors. eta vs tors. theta energy: -263.156 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2920.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.007143 (E_RNA) where: Base-Base interactions energy: -2004.250 where: short stacking energy: -869.802 Base-Backbone interact. energy: -1.928 local terms energy: -920.828746 where: bonds (distance) C4'-P energy: -153.332 bonds (distance) P-C4' energy: -176.565 flat angles C4'-P-C4' energy: -198.764 flat angles P-C4'-P energy: -128.283 tors. eta vs tors. theta energy: -263.886 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2765.703813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.703813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.636426 (E_RNA) where: Base-Base interactions energy: -1896.264 where: short stacking energy: -819.112 Base-Backbone interact. energy: 0.481 local terms energy: -872.853711 where: bonds (distance) C4'-P energy: -160.519 bonds (distance) P-C4' energy: -169.846 flat angles C4'-P-C4' energy: -178.767 flat angles P-C4'-P energy: -123.573 tors. eta vs tors. theta energy: -240.149 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2724.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.134340 (E_RNA) where: Base-Base interactions energy: -1847.210 where: short stacking energy: -818.166 Base-Backbone interact. energy: -0.981 local terms energy: -880.943061 where: bonds (distance) C4'-P energy: -165.077 bonds (distance) P-C4' energy: -154.230 flat angles C4'-P-C4' energy: -189.514 flat angles P-C4'-P energy: -127.371 tors. eta vs tors. theta energy: -244.752 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2585.035828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.035828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.245474 (E_RNA) where: Base-Base interactions energy: -1751.437 where: short stacking energy: -752.803 Base-Backbone interact. energy: -2.661 local terms energy: -840.147770 where: bonds (distance) C4'-P energy: -138.518 bonds (distance) P-C4' energy: -142.953 flat angles C4'-P-C4' energy: -197.855 flat angles P-C4'-P energy: -118.335 tors. eta vs tors. theta energy: -242.487 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2430.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.002473 (E_RNA) where: Base-Base interactions energy: -1651.678 where: short stacking energy: -688.724 Base-Backbone interact. energy: -0.466 local terms energy: -779.858422 where: bonds (distance) C4'-P energy: -142.758 bonds (distance) P-C4' energy: -163.715 flat angles C4'-P-C4' energy: -145.519 flat angles P-C4'-P energy: -123.785 tors. eta vs tors. theta energy: -204.082 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2327.360141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.737964 (E_RNA) where: Base-Base interactions energy: -1584.419 where: short stacking energy: -647.082 Base-Backbone interact. energy: -3.095 local terms energy: -744.223866 where: bonds (distance) C4'-P energy: -141.266 bonds (distance) P-C4' energy: -163.967 flat angles C4'-P-C4' energy: -158.598 flat angles P-C4'-P energy: -100.117 tors. eta vs tors. theta energy: -180.276 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2243.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.330902 (E_RNA) where: Base-Base interactions energy: -1516.884 where: short stacking energy: -622.178 Base-Backbone interact. energy: -2.251 local terms energy: -734.196128 where: bonds (distance) C4'-P energy: -129.365 bonds (distance) P-C4' energy: -145.252 flat angles C4'-P-C4' energy: -166.046 flat angles P-C4'-P energy: -118.133 tors. eta vs tors. theta energy: -175.399 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2067.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.708624 (E_RNA) where: Base-Base interactions energy: -1375.681 where: short stacking energy: -557.796 Base-Backbone interact. energy: 0.608 local terms energy: -706.635434 where: bonds (distance) C4'-P energy: -151.908 bonds (distance) P-C4' energy: -143.859 flat angles C4'-P-C4' energy: -148.237 flat angles P-C4'-P energy: -99.664 tors. eta vs tors. theta energy: -162.967 Dist. restrs. and SS energy: 14.653 (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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -2034.214251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.214251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.261816 (E_RNA) where: Base-Base interactions energy: -1380.279 where: short stacking energy: -554.517 Base-Backbone interact. energy: -0.461 local terms energy: -658.521608 where: bonds (distance) C4'-P energy: -128.071 bonds (distance) P-C4' energy: -167.404 flat angles C4'-P-C4' energy: -137.059 flat angles P-C4'-P energy: -75.568 tors. eta vs tors. theta energy: -150.419 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -3014.338225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.338225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.229547 (E_RNA) where: Base-Base interactions energy: -2084.979 where: short stacking energy: -892.766 Base-Backbone interact. energy: -2.560 local terms energy: -931.691505 where: bonds (distance) C4'-P energy: -158.924 bonds (distance) P-C4' energy: -173.175 flat angles C4'-P-C4' energy: -206.933 flat angles P-C4'-P energy: -135.138 tors. eta vs tors. theta energy: -257.522 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2928.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.258708 (E_RNA) where: Base-Base interactions energy: -2009.890 where: short stacking energy: -876.516 Base-Backbone interact. energy: 0.247 local terms energy: -923.615800 where: bonds (distance) C4'-P energy: -169.169 bonds (distance) P-C4' energy: -162.744 flat angles C4'-P-C4' energy: -194.788 flat angles P-C4'-P energy: -134.610 tors. eta vs tors. theta energy: -262.305 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2809.270685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.270685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.995907 (E_RNA) where: Base-Base interactions energy: -1917.517 where: short stacking energy: -816.475 Base-Backbone interact. energy: -0.398 local terms energy: -894.080410 where: bonds (distance) C4'-P energy: -155.496 bonds (distance) P-C4' energy: -177.295 flat angles C4'-P-C4' energy: -186.451 flat angles P-C4'-P energy: -127.108 tors. eta vs tors. theta energy: -247.730 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2703.039561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.268605 (E_RNA) where: Base-Base interactions energy: -1842.582 where: short stacking energy: -800.986 Base-Backbone interact. energy: -2.561 local terms energy: -860.125811 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -155.550 flat angles C4'-P-C4' energy: -181.874 flat angles P-C4'-P energy: -141.835 tors. eta vs tors. theta energy: -247.797 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2549.658693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.658693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.703240 (E_RNA) where: Base-Base interactions energy: -1721.657 where: short stacking energy: -719.668 Base-Backbone interact. energy: -2.954 local terms energy: -830.092727 where: bonds (distance) C4'-P energy: -163.924 bonds (distance) P-C4' energy: -145.150 flat angles C4'-P-C4' energy: -181.531 flat angles P-C4'-P energy: -114.299 tors. eta vs tors. theta energy: -225.189 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2456.729882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.729882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.814430 (E_RNA) where: Base-Base interactions energy: -1668.480 where: short stacking energy: -705.867 Base-Backbone interact. energy: -3.379 local terms energy: -788.955514 where: bonds (distance) C4'-P energy: -146.299 bonds (distance) P-C4' energy: -152.071 flat angles C4'-P-C4' energy: -169.183 flat angles P-C4'-P energy: -115.520 tors. eta vs tors. theta energy: -205.883 Dist. restrs. and SS energy: 4.085 (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: 345 Temperature: 1.200000 Total energy: -2303.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.973611 (E_RNA) where: Base-Base interactions energy: -1596.255 where: short stacking energy: -669.448 Base-Backbone interact. energy: -3.665 local terms energy: -707.054457 where: bonds (distance) C4'-P energy: -125.097 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -151.839 flat angles P-C4'-P energy: -99.530 tors. eta vs tors. theta energy: -183.071 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2235.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.656173 (E_RNA) where: Base-Base interactions energy: -1569.504 where: short stacking energy: -643.205 Base-Backbone interact. energy: -0.026 local terms energy: -676.126177 where: bonds (distance) C4'-P energy: -132.522 bonds (distance) P-C4' energy: -140.253 flat angles C4'-P-C4' energy: -161.102 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -173.422 Dist. restrs. and SS energy: 9.750 (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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2108.849745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.849745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.809339 (E_RNA) where: Base-Base interactions energy: -1440.063 where: short stacking energy: -570.617 Base-Backbone interact. energy: -3.318 local terms energy: -674.428714 where: bonds (distance) C4'-P energy: -136.429 bonds (distance) P-C4' energy: -128.205 flat angles C4'-P-C4' energy: -141.311 flat angles P-C4'-P energy: -105.567 tors. eta vs tors. theta energy: -162.916 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1961.758024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.758024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.460794 (E_RNA) where: Base-Base interactions energy: -1326.154 where: short stacking energy: -549.238 Base-Backbone interact. energy: 0.662 local terms energy: -652.968680 where: bonds (distance) C4'-P energy: -134.134 bonds (distance) P-C4' energy: -149.213 flat angles C4'-P-C4' energy: -142.121 flat angles P-C4'-P energy: -87.431 tors. eta vs tors. theta energy: -140.070 Dist. restrs. and SS energy: 16.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -3045.509851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.509851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.001174 (E_RNA) where: Base-Base interactions energy: -2118.701 where: short stacking energy: -902.474 Base-Backbone interact. energy: 1.841 local terms energy: -931.140535 where: bonds (distance) C4'-P energy: -165.731 bonds (distance) P-C4' energy: -162.648 flat angles C4'-P-C4' energy: -195.852 flat angles P-C4'-P energy: -147.434 tors. eta vs tors. theta energy: -259.476 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2947.384526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.384526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.713995 (E_RNA) where: Base-Base interactions energy: -2000.356 where: short stacking energy: -887.265 Base-Backbone interact. energy: -3.195 local terms energy: -951.162409 where: bonds (distance) C4'-P energy: -169.392 bonds (distance) P-C4' energy: -180.698 flat angles C4'-P-C4' energy: -200.745 flat angles P-C4'-P energy: -126.247 tors. eta vs tors. theta energy: -274.080 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2762.917105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.917105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.292795 (E_RNA) where: Base-Base interactions energy: -1913.420 where: short stacking energy: -813.270 Base-Backbone interact. energy: -2.401 local terms energy: -848.471591 where: bonds (distance) C4'-P energy: -149.521 bonds (distance) P-C4' energy: -166.569 flat angles C4'-P-C4' energy: -187.771 flat angles P-C4'-P energy: -103.072 tors. eta vs tors. theta energy: -241.538 Dist. restrs. and SS energy: 1.376 (S_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: -2661.917611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.482735 (E_RNA) where: Base-Base interactions energy: -1834.662 where: short stacking energy: -774.280 Base-Backbone interact. energy: 2.360 local terms energy: -833.180594 where: bonds (distance) C4'-P energy: -134.297 bonds (distance) P-C4' energy: -170.930 flat angles C4'-P-C4' energy: -185.057 flat angles P-C4'-P energy: -113.610 tors. eta vs tors. theta energy: -229.286 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2554.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.846800 (E_RNA) where: Base-Base interactions energy: -1771.883 where: short stacking energy: -775.202 Base-Backbone interact. energy: -1.605 local terms energy: -787.358563 where: bonds (distance) C4'-P energy: -139.200 bonds (distance) P-C4' energy: -144.975 flat angles C4'-P-C4' energy: -176.059 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -222.701 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2382.275132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.275132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.198599 (E_RNA) where: Base-Base interactions energy: -1626.234 where: short stacking energy: -703.809 Base-Backbone interact. energy: 3.652 local terms energy: -762.615640 where: bonds (distance) C4'-P energy: -153.402 bonds (distance) P-C4' energy: -161.532 flat angles C4'-P-C4' energy: -158.481 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -203.698 Dist. restrs. and SS energy: 2.923 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2363.749082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.749082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.983159 (E_RNA) where: Base-Base interactions energy: -1634.863 where: short stacking energy: -683.468 Base-Backbone interact. energy: -1.303 local terms energy: -730.817683 where: bonds (distance) C4'-P energy: -141.577 bonds (distance) P-C4' energy: -127.500 flat angles C4'-P-C4' energy: -153.339 flat angles P-C4'-P energy: -95.218 tors. eta vs tors. theta energy: -213.183 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2246.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.541477 (E_RNA) where: Base-Base interactions energy: -1536.296 where: short stacking energy: -634.107 Base-Backbone interact. energy: -0.816 local terms energy: -715.429719 where: bonds (distance) C4'-P energy: -125.906 bonds (distance) P-C4' energy: -145.357 flat angles C4'-P-C4' energy: -165.275 flat angles P-C4'-P energy: -100.558 tors. eta vs tors. theta energy: -178.334 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2119.837995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.837995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.888320 (E_RNA) where: Base-Base interactions energy: -1458.915 where: short stacking energy: -592.179 Base-Backbone interact. energy: 2.216 local terms energy: -674.189726 where: bonds (distance) C4'-P energy: -143.953 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -139.512 flat angles P-C4'-P energy: -102.986 tors. eta vs tors. theta energy: -148.345 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1899.301081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.497441 (E_RNA) where: Base-Base interactions energy: -1284.970 where: short stacking energy: -516.387 Base-Backbone interact. energy: 2.899 local terms energy: -629.426575 where: bonds (distance) C4'-P energy: -108.001 bonds (distance) P-C4' energy: -143.139 flat angles C4'-P-C4' energy: -139.964 flat angles P-C4'-P energy: -98.771 tors. eta vs tors. theta energy: -139.552 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3011.460008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.460008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.593681 (E_RNA) where: Base-Base interactions energy: -2106.023 where: short stacking energy: -871.288 Base-Backbone interact. energy: -1.691 local terms energy: -905.879352 where: bonds (distance) C4'-P energy: -165.013 bonds (distance) P-C4' energy: -165.415 flat angles C4'-P-C4' energy: -187.574 flat angles P-C4'-P energy: -125.968 tors. eta vs tors. theta energy: -261.910 Dist. restrs. and SS energy: 2.134 (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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2933.043926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.043926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.284032 (E_RNA) where: Base-Base interactions energy: -1986.014 where: short stacking energy: -872.957 Base-Backbone interact. energy: -2.806 local terms energy: -948.464361 where: bonds (distance) C4'-P energy: -162.019 bonds (distance) P-C4' energy: -166.769 flat angles C4'-P-C4' energy: -201.777 flat angles P-C4'-P energy: -140.384 tors. eta vs tors. theta energy: -277.515 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2732.722133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.722133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.351750 (E_RNA) where: Base-Base interactions energy: -1885.542 where: short stacking energy: -803.511 Base-Backbone interact. energy: -0.896 local terms energy: -848.913292 where: bonds (distance) C4'-P energy: -151.037 bonds (distance) P-C4' energy: -151.723 flat angles C4'-P-C4' energy: -175.768 flat angles P-C4'-P energy: -132.702 tors. eta vs tors. theta energy: -237.685 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: 347 Temperature: 1.050000 Total energy: -2723.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.574975 (E_RNA) where: Base-Base interactions energy: -1838.190 where: short stacking energy: -815.578 Base-Backbone interact. energy: -2.943 local terms energy: -885.441668 where: bonds (distance) C4'-P energy: -153.692 bonds (distance) P-C4' energy: -162.900 flat angles C4'-P-C4' energy: -182.674 flat angles P-C4'-P energy: -132.922 tors. eta vs tors. theta energy: -253.255 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2528.040628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.098504 (E_RNA) where: Base-Base interactions energy: -1717.981 where: short stacking energy: -748.748 Base-Backbone interact. energy: -0.600 local terms energy: -814.517431 where: bonds (distance) C4'-P energy: -148.711 bonds (distance) P-C4' energy: -139.421 flat angles C4'-P-C4' energy: -188.681 flat angles P-C4'-P energy: -122.059 tors. eta vs tors. theta energy: -215.645 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2420.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.583752 (E_RNA) where: Base-Base interactions energy: -1608.972 where: short stacking energy: -676.656 Base-Backbone interact. energy: -1.043 local terms energy: -813.568371 where: bonds (distance) C4'-P energy: -165.684 bonds (distance) P-C4' energy: -140.922 flat angles C4'-P-C4' energy: -180.253 flat angles P-C4'-P energy: -113.315 tors. eta vs tors. theta energy: -213.395 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2365.781521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.781521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.213392 (E_RNA) where: Base-Base interactions energy: -1634.134 where: short stacking energy: -704.685 Base-Backbone interact. energy: 1.559 local terms energy: -737.638386 where: bonds (distance) C4'-P energy: -119.488 bonds (distance) P-C4' energy: -150.908 flat angles C4'-P-C4' energy: -158.673 flat angles P-C4'-P energy: -102.513 tors. eta vs tors. theta energy: -206.056 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2232.774717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.774717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.608194 (E_RNA) where: Base-Base interactions energy: -1500.957 where: short stacking energy: -613.410 Base-Backbone interact. energy: -1.288 local terms energy: -736.363053 where: bonds (distance) C4'-P energy: -144.146 bonds (distance) P-C4' energy: -139.874 flat angles C4'-P-C4' energy: -165.035 flat angles P-C4'-P energy: -117.903 tors. eta vs tors. theta energy: -169.405 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2162.485222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.485222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.258287 (E_RNA) where: Base-Base interactions energy: -1481.077 where: short stacking energy: -632.552 Base-Backbone interact. energy: 4.493 local terms energy: -693.673931 where: bonds (distance) C4'-P energy: -139.526 bonds (distance) P-C4' energy: -155.484 flat angles C4'-P-C4' energy: -129.337 flat angles P-C4'-P energy: -106.051 tors. eta vs tors. theta energy: -163.276 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1960.698567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.588114 (E_RNA) where: Base-Base interactions energy: -1342.294 where: short stacking energy: -540.766 Base-Backbone interact. energy: -1.929 local terms energy: -628.365411 where: bonds (distance) C4'-P energy: -131.485 bonds (distance) P-C4' energy: -140.469 flat angles C4'-P-C4' energy: -126.788 flat angles P-C4'-P energy: -78.475 tors. eta vs tors. theta energy: -151.148 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3019.763776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.763776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.707158 (E_RNA) where: Base-Base interactions energy: -2100.137 where: short stacking energy: -872.357 Base-Backbone interact. energy: -0.024 local terms energy: -921.545892 where: bonds (distance) C4'-P energy: -167.570 bonds (distance) P-C4' energy: -184.747 flat angles C4'-P-C4' energy: -195.522 flat angles P-C4'-P energy: -126.339 tors. eta vs tors. theta energy: -247.369 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2906.237512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.779626 (E_RNA) where: Base-Base interactions energy: -2022.554 where: short stacking energy: -876.811 Base-Backbone interact. energy: 0.001 local terms energy: -889.226252 where: bonds (distance) C4'-P energy: -167.781 bonds (distance) P-C4' energy: -169.457 flat angles C4'-P-C4' energy: -186.681 flat angles P-C4'-P energy: -112.096 tors. eta vs tors. theta energy: -253.211 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2735.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.569922 (E_RNA) where: Base-Base interactions energy: -1902.517 where: short stacking energy: -819.654 Base-Backbone interact. energy: -3.510 local terms energy: -831.542862 where: bonds (distance) C4'-P energy: -127.718 bonds (distance) P-C4' energy: -158.099 flat angles C4'-P-C4' energy: -182.536 flat angles P-C4'-P energy: -135.089 tors. eta vs tors. theta energy: -228.100 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2692.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.794277 (E_RNA) where: Base-Base interactions energy: -1849.018 where: short stacking energy: -803.899 Base-Backbone interact. energy: 0.495 local terms energy: -846.271456 where: bonds (distance) C4'-P energy: -149.538 bonds (distance) P-C4' energy: -163.406 flat angles C4'-P-C4' energy: -176.406 flat angles P-C4'-P energy: -117.596 tors. eta vs tors. theta energy: -239.325 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2503.148529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.148529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.519282 (E_RNA) where: Base-Base interactions energy: -1742.660 where: short stacking energy: -731.014 Base-Backbone interact. energy: 2.968 local terms energy: -767.827613 where: bonds (distance) C4'-P energy: -132.458 bonds (distance) P-C4' energy: -129.991 flat angles C4'-P-C4' energy: -171.556 flat angles P-C4'-P energy: -111.027 tors. eta vs tors. theta energy: -222.795 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2439.097536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.097536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.222198 (E_RNA) where: Base-Base interactions energy: -1645.152 where: short stacking energy: -690.635 Base-Backbone interact. energy: 1.007 local terms energy: -797.076779 where: bonds (distance) C4'-P energy: -166.829 bonds (distance) P-C4' energy: -156.052 flat angles C4'-P-C4' energy: -170.609 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -208.766 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2348.735791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.735791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.814295 (E_RNA) where: Base-Base interactions energy: -1586.466 where: short stacking energy: -660.076 Base-Backbone interact. energy: -0.039 local terms energy: -765.309959 where: bonds (distance) C4'-P energy: -151.966 bonds (distance) P-C4' energy: -155.873 flat angles C4'-P-C4' energy: -179.135 flat angles P-C4'-P energy: -93.309 tors. eta vs tors. theta energy: -185.026 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2217.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.958836 (E_RNA) where: Base-Base interactions energy: -1505.021 where: short stacking energy: -600.504 Base-Backbone interact. energy: -0.489 local terms energy: -717.449333 where: bonds (distance) C4'-P energy: -143.438 bonds (distance) P-C4' energy: -150.131 flat angles C4'-P-C4' energy: -172.802 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -166.664 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2180.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.060313 (E_RNA) where: Base-Base interactions energy: -1480.137 where: short stacking energy: -624.076 Base-Backbone interact. energy: 0.115 local terms energy: -705.037777 where: bonds (distance) C4'-P energy: -135.836 bonds (distance) P-C4' energy: -142.360 flat angles C4'-P-C4' energy: -144.828 flat angles P-C4'-P energy: -111.854 tors. eta vs tors. theta energy: -170.160 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1953.799086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.799086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.724582 (E_RNA) where: Base-Base interactions energy: -1352.124 where: short stacking energy: -541.771 Base-Backbone interact. energy: -1.441 local terms energy: -605.159249 where: bonds (distance) C4'-P energy: -130.903 bonds (distance) P-C4' energy: -144.374 flat angles C4'-P-C4' energy: -131.586 flat angles P-C4'-P energy: -86.098 tors. eta vs tors. theta energy: -112.198 Dist. restrs. and SS energy: 4.925 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3018.020558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.020558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.539834 (E_RNA) where: Base-Base interactions energy: -2109.444 where: short stacking energy: -893.531 Base-Backbone interact. energy: 2.869 local terms energy: -912.964648 where: bonds (distance) C4'-P energy: -157.663 bonds (distance) P-C4' energy: -170.374 flat angles C4'-P-C4' energy: -195.985 flat angles P-C4'-P energy: -135.085 tors. eta vs tors. theta energy: -253.858 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2884.836218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.836218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.004762 (E_RNA) where: Base-Base interactions energy: -1996.332 where: short stacking energy: -857.033 Base-Backbone interact. energy: -0.071 local terms energy: -893.601854 where: bonds (distance) C4'-P energy: -154.690 bonds (distance) P-C4' energy: -158.282 flat angles C4'-P-C4' energy: -196.145 flat angles P-C4'-P energy: -119.125 tors. eta vs tors. theta energy: -265.360 Dist. restrs. and SS energy: 5.169 (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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2734.701404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.701404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.440436 (E_RNA) where: Base-Base interactions energy: -1869.984 where: short stacking energy: -827.439 Base-Backbone interact. energy: -3.200 local terms energy: -865.256593 where: bonds (distance) C4'-P energy: -147.831 bonds (distance) P-C4' energy: -157.961 flat angles C4'-P-C4' energy: -190.390 flat angles P-C4'-P energy: -127.737 tors. eta vs tors. theta energy: -241.338 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2703.346273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.346273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.450726 (E_RNA) where: Base-Base interactions energy: -1877.576 where: short stacking energy: -812.323 Base-Backbone interact. energy: -3.259 local terms energy: -824.615396 where: bonds (distance) C4'-P energy: -136.815 bonds (distance) P-C4' energy: -147.817 flat angles C4'-P-C4' energy: -175.485 flat angles P-C4'-P energy: -121.319 tors. eta vs tors. theta energy: -243.180 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2513.549758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.549758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.960885 (E_RNA) where: Base-Base interactions energy: -1709.841 where: short stacking energy: -741.457 Base-Backbone interact. energy: -1.400 local terms energy: -806.720450 where: bonds (distance) C4'-P energy: -156.689 bonds (distance) P-C4' energy: -155.626 flat angles C4'-P-C4' energy: -176.961 flat angles P-C4'-P energy: -108.529 tors. eta vs tors. theta energy: -208.915 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2424.371442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.371442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.713536 (E_RNA) where: Base-Base interactions energy: -1647.249 where: short stacking energy: -669.263 Base-Backbone interact. energy: -1.299 local terms energy: -778.165383 where: bonds (distance) C4'-P energy: -150.720 bonds (distance) P-C4' energy: -151.165 flat angles C4'-P-C4' energy: -155.193 flat angles P-C4'-P energy: -126.268 tors. eta vs tors. theta energy: -194.818 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2415.660675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.660675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.440688 (E_RNA) where: Base-Base interactions energy: -1660.154 where: short stacking energy: -724.512 Base-Backbone interact. energy: -0.297 local terms energy: -758.989686 where: bonds (distance) C4'-P energy: -114.913 bonds (distance) P-C4' energy: -149.329 flat angles C4'-P-C4' energy: -168.298 flat angles P-C4'-P energy: -113.603 tors. eta vs tors. theta energy: -212.847 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2233.252703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.252703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.549999 (E_RNA) where: Base-Base interactions energy: -1535.118 where: short stacking energy: -635.575 Base-Backbone interact. energy: 0.256 local terms energy: -708.687531 where: bonds (distance) C4'-P energy: -148.148 bonds (distance) P-C4' energy: -122.436 flat angles C4'-P-C4' energy: -170.754 flat angles P-C4'-P energy: -93.233 tors. eta vs tors. theta energy: -174.115 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2154.705338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.705338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.600196 (E_RNA) where: Base-Base interactions energy: -1474.641 where: short stacking energy: -594.793 Base-Backbone interact. energy: -5.942 local terms energy: -678.017968 where: bonds (distance) C4'-P energy: -126.646 bonds (distance) P-C4' energy: -150.642 flat angles C4'-P-C4' energy: -160.311 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -162.067 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1967.863766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.863766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.328806 (E_RNA) where: Base-Base interactions energy: -1395.477 where: short stacking energy: -528.972 Base-Backbone interact. energy: 1.396 local terms energy: -591.248078 where: bonds (distance) C4'-P energy: -107.389 bonds (distance) P-C4' energy: -127.831 flat angles C4'-P-C4' energy: -137.853 flat angles P-C4'-P energy: -96.012 tors. eta vs tors. theta energy: -122.164 Dist. restrs. and SS energy: 17.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3029.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.522143 (E_RNA) where: Base-Base interactions energy: -2075.673 where: short stacking energy: -885.845 Base-Backbone interact. energy: -1.659 local terms energy: -954.190784 where: bonds (distance) C4'-P energy: -178.643 bonds (distance) P-C4' energy: -174.207 flat angles C4'-P-C4' energy: -192.301 flat angles P-C4'-P energy: -146.303 tors. eta vs tors. theta energy: -262.737 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2949.693829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.693829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.297701 (E_RNA) where: Base-Base interactions energy: -2037.184 where: short stacking energy: -904.165 Base-Backbone interact. energy: 0.040 local terms energy: -919.153775 where: bonds (distance) C4'-P energy: -169.971 bonds (distance) P-C4' energy: -151.945 flat angles C4'-P-C4' energy: -180.158 flat angles P-C4'-P energy: -144.816 tors. eta vs tors. theta energy: -272.264 Dist. restrs. and SS energy: 6.604 (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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2764.006879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.006879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.006231 (E_RNA) where: Base-Base interactions energy: -1883.448 where: short stacking energy: -806.900 Base-Backbone interact. energy: -2.256 local terms energy: -882.301690 where: bonds (distance) C4'-P energy: -152.116 bonds (distance) P-C4' energy: -161.862 flat angles C4'-P-C4' energy: -192.799 flat angles P-C4'-P energy: -124.944 tors. eta vs tors. theta energy: -250.582 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2639.578497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.578497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.454782 (E_RNA) where: Base-Base interactions energy: -1788.694 where: short stacking energy: -761.915 Base-Backbone interact. energy: 0.139 local terms energy: -853.899385 where: bonds (distance) C4'-P energy: -156.113 bonds (distance) P-C4' energy: -181.625 flat angles C4'-P-C4' energy: -180.260 flat angles P-C4'-P energy: -120.687 tors. eta vs tors. theta energy: -215.215 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2471.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.065809 (E_RNA) where: Base-Base interactions energy: -1704.043 where: short stacking energy: -717.793 Base-Backbone interact. energy: -3.292 local terms energy: -767.730802 where: bonds (distance) C4'-P energy: -150.514 bonds (distance) P-C4' energy: -148.981 flat angles C4'-P-C4' energy: -171.337 flat angles P-C4'-P energy: -101.333 tors. eta vs tors. theta energy: -195.565 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2456.166539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.166539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.188682 (E_RNA) where: Base-Base interactions energy: -1674.156 where: short stacking energy: -711.884 Base-Backbone interact. energy: 0.509 local terms energy: -787.541201 where: bonds (distance) C4'-P energy: -160.030 bonds (distance) P-C4' energy: -138.537 flat angles C4'-P-C4' energy: -177.767 flat angles P-C4'-P energy: -122.043 tors. eta vs tors. theta energy: -189.166 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2322.353326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.353326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.912672 (E_RNA) where: Base-Base interactions energy: -1582.458 where: short stacking energy: -656.223 Base-Backbone interact. energy: -2.297 local terms energy: -741.157400 where: bonds (distance) C4'-P energy: -155.776 bonds (distance) P-C4' energy: -114.249 flat angles C4'-P-C4' energy: -170.753 flat angles P-C4'-P energy: -110.082 tors. eta vs tors. theta energy: -190.297 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2181.695608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.695608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.328771 (E_RNA) where: Base-Base interactions energy: -1524.413 where: short stacking energy: -627.490 Base-Backbone interact. energy: -2.883 local terms energy: -659.033124 where: bonds (distance) C4'-P energy: -109.771 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -145.779 flat angles P-C4'-P energy: -92.618 tors. eta vs tors. theta energy: -178.123 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2079.355990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.355990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.275886 (E_RNA) where: Base-Base interactions energy: -1417.752 where: short stacking energy: -556.905 Base-Backbone interact. energy: 3.083 local terms energy: -668.606845 where: bonds (distance) C4'-P energy: -152.743 bonds (distance) P-C4' energy: -145.276 flat angles C4'-P-C4' energy: -150.539 flat angles P-C4'-P energy: -75.894 tors. eta vs tors. theta energy: -144.155 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1998.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.634948 (E_RNA) where: Base-Base interactions energy: -1404.616 where: short stacking energy: -561.417 Base-Backbone interact. energy: 10.353 local terms energy: -609.372031 where: bonds (distance) C4'-P energy: -109.873 bonds (distance) P-C4' energy: -148.119 flat angles C4'-P-C4' energy: -150.269 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -119.615 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3036.393819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.393819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.189888 (E_RNA) where: Base-Base interactions energy: -2101.389 where: short stacking energy: -885.177 Base-Backbone interact. energy: 1.174 local terms energy: -939.974430 where: bonds (distance) C4'-P energy: -180.839 bonds (distance) P-C4' energy: -167.939 flat angles C4'-P-C4' energy: -188.131 flat angles P-C4'-P energy: -138.233 tors. eta vs tors. theta energy: -264.832 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2921.617244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.617244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.092947 (E_RNA) where: Base-Base interactions energy: -1998.578 where: short stacking energy: -888.839 Base-Backbone interact. energy: -2.654 local terms energy: -925.860481 where: bonds (distance) C4'-P energy: -159.600 bonds (distance) P-C4' energy: -172.524 flat angles C4'-P-C4' energy: -195.878 flat angles P-C4'-P energy: -119.036 tors. eta vs tors. theta energy: -278.822 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2768.959748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.959748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.904600 (E_RNA) where: Base-Base interactions energy: -1894.803 where: short stacking energy: -836.810 Base-Backbone interact. energy: -2.687 local terms energy: -874.414641 where: bonds (distance) C4'-P energy: -166.434 bonds (distance) P-C4' energy: -167.995 flat angles C4'-P-C4' energy: -175.302 flat angles P-C4'-P energy: -123.151 tors. eta vs tors. theta energy: -241.533 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2631.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.613263 (E_RNA) where: Base-Base interactions energy: -1806.588 where: short stacking energy: -775.399 Base-Backbone interact. energy: 2.001 local terms energy: -830.026789 where: bonds (distance) C4'-P energy: -143.055 bonds (distance) P-C4' energy: -156.395 flat angles C4'-P-C4' energy: -184.732 flat angles P-C4'-P energy: -118.139 tors. eta vs tors. theta energy: -227.705 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2473.065590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.065590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.145511 (E_RNA) where: Base-Base interactions energy: -1717.471 where: short stacking energy: -741.266 Base-Backbone interact. energy: 4.965 local terms energy: -765.639780 where: bonds (distance) C4'-P energy: -160.683 bonds (distance) P-C4' energy: -128.076 flat angles C4'-P-C4' energy: -173.333 flat angles P-C4'-P energy: -109.091 tors. eta vs tors. theta energy: -194.457 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2411.719040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.719040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.821397 (E_RNA) where: Base-Base interactions energy: -1656.534 where: short stacking energy: -695.216 Base-Backbone interact. energy: -1.612 local terms energy: -758.675334 where: bonds (distance) C4'-P energy: -137.435 bonds (distance) P-C4' energy: -139.666 flat angles C4'-P-C4' energy: -173.392 flat angles P-C4'-P energy: -113.203 tors. eta vs tors. theta energy: -194.979 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2366.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.491710 (E_RNA) where: Base-Base interactions energy: -1619.457 where: short stacking energy: -671.034 Base-Backbone interact. energy: -4.396 local terms energy: -745.638107 where: bonds (distance) C4'-P energy: -152.423 bonds (distance) P-C4' energy: -138.582 flat angles C4'-P-C4' energy: -171.468 flat angles P-C4'-P energy: -103.796 tors. eta vs tors. theta energy: -179.369 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2220.381387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.381387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.029629 (E_RNA) where: Base-Base interactions energy: -1537.759 where: short stacking energy: -627.344 Base-Backbone interact. energy: -1.069 local terms energy: -689.200958 where: bonds (distance) C4'-P energy: -145.333 bonds (distance) P-C4' energy: -138.810 flat angles C4'-P-C4' energy: -158.687 flat angles P-C4'-P energy: -86.892 tors. eta vs tors. theta energy: -159.478 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2070.650449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.650449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.842875 (E_RNA) where: Base-Base interactions energy: -1435.475 where: short stacking energy: -593.237 Base-Backbone interact. energy: -2.411 local terms energy: -643.957627 where: bonds (distance) C4'-P energy: -135.985 bonds (distance) P-C4' energy: -142.654 flat angles C4'-P-C4' energy: -146.559 flat angles P-C4'-P energy: -82.831 tors. eta vs tors. theta energy: -135.929 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1930.520682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.520682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.370660 (E_RNA) where: Base-Base interactions energy: -1336.695 where: short stacking energy: -521.125 Base-Backbone interact. energy: -2.240 local terms energy: -602.436377 where: bonds (distance) C4'-P energy: -126.674 bonds (distance) P-C4' energy: -144.467 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -83.508 tors. eta vs tors. theta energy: -124.872 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3005.860995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.860995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.565771 (E_RNA) where: Base-Base interactions energy: -2091.383 where: short stacking energy: -874.312 Base-Backbone interact. energy: -4.819 local terms energy: -912.364329 where: bonds (distance) C4'-P energy: -159.701 bonds (distance) P-C4' energy: -165.091 flat angles C4'-P-C4' energy: -195.816 flat angles P-C4'-P energy: -132.333 tors. eta vs tors. theta energy: -259.423 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2933.619753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.619753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.128953 (E_RNA) where: Base-Base interactions energy: -2017.933 where: short stacking energy: -875.815 Base-Backbone interact. energy: -5.685 local terms energy: -919.511166 where: bonds (distance) C4'-P energy: -153.840 bonds (distance) P-C4' energy: -166.756 flat angles C4'-P-C4' energy: -204.912 flat angles P-C4'-P energy: -132.493 tors. eta vs tors. theta energy: -261.511 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2805.235707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.235707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.474275 (E_RNA) where: Base-Base interactions energy: -1894.083 where: short stacking energy: -844.658 Base-Backbone interact. energy: -2.101 local terms energy: -912.290831 where: bonds (distance) C4'-P energy: -174.590 bonds (distance) P-C4' energy: -160.437 flat angles C4'-P-C4' energy: -183.566 flat angles P-C4'-P energy: -130.679 tors. eta vs tors. theta energy: -263.019 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2638.843953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.843953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.159003 (E_RNA) where: Base-Base interactions energy: -1799.451 where: short stacking energy: -773.638 Base-Backbone interact. energy: -2.014 local terms energy: -839.693895 where: bonds (distance) C4'-P energy: -148.785 bonds (distance) P-C4' energy: -164.111 flat angles C4'-P-C4' energy: -185.908 flat angles P-C4'-P energy: -105.476 tors. eta vs tors. theta energy: -235.414 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2509.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.573591 (E_RNA) where: Base-Base interactions energy: -1675.909 where: short stacking energy: -714.789 Base-Backbone interact. energy: 0.434 local terms energy: -837.097793 where: bonds (distance) C4'-P energy: -151.797 bonds (distance) P-C4' energy: -161.885 flat angles C4'-P-C4' energy: -188.859 flat angles P-C4'-P energy: -126.998 tors. eta vs tors. theta energy: -207.559 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2415.847510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.847510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.113899 (E_RNA) where: Base-Base interactions energy: -1638.719 where: short stacking energy: -693.352 Base-Backbone interact. energy: -2.699 local terms energy: -778.695778 where: bonds (distance) C4'-P energy: -139.769 bonds (distance) P-C4' energy: -160.945 flat angles C4'-P-C4' energy: -160.573 flat angles P-C4'-P energy: -117.163 tors. eta vs tors. theta energy: -200.245 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2372.631350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.631350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.388406 (E_RNA) where: Base-Base interactions energy: -1650.799 where: short stacking energy: -687.975 Base-Backbone interact. energy: -0.170 local terms energy: -730.419574 where: bonds (distance) C4'-P energy: -149.663 bonds (distance) P-C4' energy: -145.378 flat angles C4'-P-C4' energy: -158.759 flat angles P-C4'-P energy: -96.337 tors. eta vs tors. theta energy: -180.282 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2195.042538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.042538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.690281 (E_RNA) where: Base-Base interactions energy: -1475.775 where: short stacking energy: -594.415 Base-Backbone interact. energy: -4.183 local terms energy: -720.733102 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -157.361 flat angles C4'-P-C4' energy: -151.116 flat angles P-C4'-P energy: -102.435 tors. eta vs tors. theta energy: -170.353 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2117.971218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.971218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.837609 (E_RNA) where: Base-Base interactions energy: -1458.998 where: short stacking energy: -596.150 Base-Backbone interact. energy: 1.295 local terms energy: -667.134448 where: bonds (distance) C4'-P energy: -131.502 bonds (distance) P-C4' energy: -139.093 flat angles C4'-P-C4' energy: -142.018 flat angles P-C4'-P energy: -96.860 tors. eta vs tors. theta energy: -157.661 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1979.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.411887 (E_RNA) where: Base-Base interactions energy: -1368.813 where: short stacking energy: -547.495 Base-Backbone interact. energy: 3.649 local terms energy: -625.247152 where: bonds (distance) C4'-P energy: -125.131 bonds (distance) P-C4' energy: -150.469 flat angles C4'-P-C4' energy: -137.111 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -128.820 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -3037.359350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.359350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.978741 (E_RNA) where: Base-Base interactions energy: -2104.784 where: short stacking energy: -908.436 Base-Backbone interact. energy: -2.725 local terms energy: -932.470323 where: bonds (distance) C4'-P energy: -177.869 bonds (distance) P-C4' energy: -155.821 flat angles C4'-P-C4' energy: -196.775 flat angles P-C4'-P energy: -129.946 tors. eta vs tors. theta energy: -272.060 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2913.141656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.640645 (E_RNA) where: Base-Base interactions energy: -1991.434 where: short stacking energy: -859.349 Base-Backbone interact. energy: -3.005 local terms energy: -929.201127 where: bonds (distance) C4'-P energy: -163.207 bonds (distance) P-C4' energy: -171.378 flat angles C4'-P-C4' energy: -188.823 flat angles P-C4'-P energy: -131.843 tors. eta vs tors. theta energy: -273.950 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2825.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.158940 (E_RNA) where: Base-Base interactions energy: -1948.964 where: short stacking energy: -834.629 Base-Backbone interact. energy: -1.390 local terms energy: -879.805528 where: bonds (distance) C4'-P energy: -157.943 bonds (distance) P-C4' energy: -172.312 flat angles C4'-P-C4' energy: -183.148 flat angles P-C4'-P energy: -121.101 tors. eta vs tors. theta energy: -245.302 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2629.090892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.090892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.246660 (E_RNA) where: Base-Base interactions energy: -1775.680 where: short stacking energy: -805.961 Base-Backbone interact. energy: -1.708 local terms energy: -854.857850 where: bonds (distance) C4'-P energy: -148.559 bonds (distance) P-C4' energy: -166.283 flat angles C4'-P-C4' energy: -173.095 flat angles P-C4'-P energy: -126.695 tors. eta vs tors. theta energy: -240.225 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2594.581158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.125425 (E_RNA) where: Base-Base interactions energy: -1799.456 where: short stacking energy: -787.024 Base-Backbone interact. energy: -4.406 local terms energy: -793.263101 where: bonds (distance) C4'-P energy: -138.684 bonds (distance) P-C4' energy: -144.959 flat angles C4'-P-C4' energy: -184.096 flat angles P-C4'-P energy: -103.064 tors. eta vs tors. theta energy: -222.460 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2426.113353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.435747 (E_RNA) where: Base-Base interactions energy: -1660.487 where: short stacking energy: -673.221 Base-Backbone interact. energy: -3.579 local terms energy: -769.369232 where: bonds (distance) C4'-P energy: -133.809 bonds (distance) P-C4' energy: -150.785 flat angles C4'-P-C4' energy: -166.274 flat angles P-C4'-P energy: -113.863 tors. eta vs tors. theta energy: -204.638 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2355.541847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.541847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.948828 (E_RNA) where: Base-Base interactions energy: -1610.886 where: short stacking energy: -670.246 Base-Backbone interact. energy: -3.180 local terms energy: -745.882465 where: bonds (distance) C4'-P energy: -145.899 bonds (distance) P-C4' energy: -153.153 flat angles C4'-P-C4' energy: -165.397 flat angles P-C4'-P energy: -94.932 tors. eta vs tors. theta energy: -186.501 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2238.245157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.245157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.815101 (E_RNA) where: Base-Base interactions energy: -1541.934 where: short stacking energy: -602.150 Base-Backbone interact. energy: -3.268 local terms energy: -697.612677 where: bonds (distance) C4'-P energy: -137.459 bonds (distance) P-C4' energy: -147.432 flat angles C4'-P-C4' energy: -131.556 flat angles P-C4'-P energy: -116.253 tors. eta vs tors. theta energy: -164.912 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2077.819319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.819319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.167330 (E_RNA) where: Base-Base interactions energy: -1419.745 where: short stacking energy: -589.588 Base-Backbone interact. energy: 0.328 local terms energy: -665.749887 where: bonds (distance) C4'-P energy: -132.751 bonds (distance) P-C4' energy: -144.681 flat angles C4'-P-C4' energy: -158.936 flat angles P-C4'-P energy: -90.889 tors. eta vs tors. theta energy: -138.493 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1912.535244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.535244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.587774 (E_RNA) where: Base-Base interactions energy: -1327.534 where: short stacking energy: -538.694 Base-Backbone interact. energy: -4.213 local terms energy: -588.840919 where: bonds (distance) C4'-P energy: -134.542 bonds (distance) P-C4' energy: -109.070 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -92.710 tors. eta vs tors. theta energy: -133.420 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3058.012548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.012548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.364821 (E_RNA) where: Base-Base interactions energy: -2097.019 where: short stacking energy: -898.488 Base-Backbone interact. energy: -3.199 local terms energy: -959.147188 where: bonds (distance) C4'-P energy: -170.891 bonds (distance) P-C4' energy: -169.662 flat angles C4'-P-C4' energy: -208.818 flat angles P-C4'-P energy: -140.487 tors. eta vs tors. theta energy: -269.289 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2919.123192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.123192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.451340 (E_RNA) where: Base-Base interactions energy: -1982.980 where: short stacking energy: -863.117 Base-Backbone interact. energy: 6.071 local terms energy: -949.542075 where: bonds (distance) C4'-P energy: -174.284 bonds (distance) P-C4' energy: -173.522 flat angles C4'-P-C4' energy: -198.348 flat angles P-C4'-P energy: -131.500 tors. eta vs tors. theta energy: -271.888 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2818.125023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.125023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.936235 (E_RNA) where: Base-Base interactions energy: -1932.573 where: short stacking energy: -835.434 Base-Backbone interact. energy: -1.717 local terms energy: -888.646995 where: bonds (distance) C4'-P energy: -150.047 bonds (distance) P-C4' energy: -169.552 flat angles C4'-P-C4' energy: -199.273 flat angles P-C4'-P energy: -120.037 tors. eta vs tors. theta energy: -249.738 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2694.174985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.174985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.564196 (E_RNA) where: Base-Base interactions energy: -1833.234 where: short stacking energy: -811.216 Base-Backbone interact. energy: -2.910 local terms energy: -859.419546 where: bonds (distance) C4'-P energy: -166.857 bonds (distance) P-C4' energy: -147.094 flat angles C4'-P-C4' energy: -186.400 flat angles P-C4'-P energy: -128.323 tors. eta vs tors. theta energy: -230.745 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2597.872823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.872823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.609575 (E_RNA) where: Base-Base interactions energy: -1795.151 where: short stacking energy: -785.490 Base-Backbone interact. energy: -1.485 local terms energy: -803.973132 where: bonds (distance) C4'-P energy: -139.034 bonds (distance) P-C4' energy: -157.192 flat angles C4'-P-C4' energy: -191.003 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -222.421 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2429.124343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.124343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.694489 (E_RNA) where: Base-Base interactions energy: -1649.068 where: short stacking energy: -695.716 Base-Backbone interact. energy: -3.619 local terms energy: -782.006989 where: bonds (distance) C4'-P energy: -140.078 bonds (distance) P-C4' energy: -159.874 flat angles C4'-P-C4' energy: -179.621 flat angles P-C4'-P energy: -107.828 tors. eta vs tors. theta energy: -194.606 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2299.974593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.008586 (E_RNA) where: Base-Base interactions energy: -1550.912 where: short stacking energy: -648.593 Base-Backbone interact. energy: -0.097 local terms energy: -755.999968 where: bonds (distance) C4'-P energy: -155.597 bonds (distance) P-C4' energy: -135.987 flat angles C4'-P-C4' energy: -161.664 flat angles P-C4'-P energy: -125.755 tors. eta vs tors. theta energy: -176.996 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2205.469567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.275505 (E_RNA) where: Base-Base interactions energy: -1503.273 where: short stacking energy: -638.979 Base-Backbone interact. energy: -3.006 local terms energy: -710.996647 where: bonds (distance) C4'-P energy: -90.604 bonds (distance) P-C4' energy: -162.102 flat angles C4'-P-C4' energy: -177.779 flat angles P-C4'-P energy: -109.217 tors. eta vs tors. theta energy: -171.295 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2006.040795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.040795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.507483 (E_RNA) where: Base-Base interactions energy: -1408.461 where: short stacking energy: -540.801 Base-Backbone interact. energy: 0.816 local terms energy: -604.862426 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -128.218 flat angles C4'-P-C4' energy: -129.864 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -132.860 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1940.730070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.730070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.922594 (E_RNA) where: Base-Base interactions energy: -1331.082 where: short stacking energy: -526.667 Base-Backbone interact. energy: -0.319 local terms energy: -618.521337 where: bonds (distance) C4'-P energy: -123.231 bonds (distance) P-C4' energy: -140.248 flat angles C4'-P-C4' energy: -147.486 flat angles P-C4'-P energy: -66.086 tors. eta vs tors. theta energy: -141.470 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3016.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.443812 (E_RNA) where: Base-Base interactions energy: -2059.194 where: short stacking energy: -876.358 Base-Backbone interact. energy: -2.894 local terms energy: -957.355898 where: bonds (distance) C4'-P energy: -162.426 bonds (distance) P-C4' energy: -183.888 flat angles C4'-P-C4' energy: -210.512 flat angles P-C4'-P energy: -145.153 tors. eta vs tors. theta energy: -255.378 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2907.278326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.278326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.628547 (E_RNA) where: Base-Base interactions energy: -2026.114 where: short stacking energy: -897.034 Base-Backbone interact. energy: -2.288 local terms energy: -886.226879 where: bonds (distance) C4'-P energy: -164.682 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -184.739 flat angles P-C4'-P energy: -109.589 tors. eta vs tors. theta energy: -267.738 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2853.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.883483 (E_RNA) where: Base-Base interactions energy: -1955.519 where: short stacking energy: -853.711 Base-Backbone interact. energy: 1.305 local terms energy: -903.669547 where: bonds (distance) C4'-P energy: -163.251 bonds (distance) P-C4' energy: -167.185 flat angles C4'-P-C4' energy: -197.229 flat angles P-C4'-P energy: -125.680 tors. eta vs tors. theta energy: -250.325 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2640.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.819971 (E_RNA) where: Base-Base interactions energy: -1780.970 where: short stacking energy: -799.539 Base-Backbone interact. energy: -3.793 local terms energy: -858.057087 where: bonds (distance) C4'-P energy: -143.882 bonds (distance) P-C4' energy: -163.495 flat angles C4'-P-C4' energy: -179.680 flat angles P-C4'-P energy: -127.356 tors. eta vs tors. theta energy: -243.643 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2540.565254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.565254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.165571 (E_RNA) where: Base-Base interactions energy: -1726.010 where: short stacking energy: -746.941 Base-Backbone interact. energy: -2.040 local terms energy: -815.115805 where: bonds (distance) C4'-P energy: -159.002 bonds (distance) P-C4' energy: -162.957 flat angles C4'-P-C4' energy: -180.063 flat angles P-C4'-P energy: -91.481 tors. eta vs tors. theta energy: -221.613 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2425.946417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.946417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.058025 (E_RNA) where: Base-Base interactions energy: -1691.603 where: short stacking energy: -713.747 Base-Backbone interact. energy: -3.720 local terms energy: -735.734594 where: bonds (distance) C4'-P energy: -136.179 bonds (distance) P-C4' energy: -146.568 flat angles C4'-P-C4' energy: -163.815 flat angles P-C4'-P energy: -94.136 tors. eta vs tors. theta energy: -195.036 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2338.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.335557 (E_RNA) where: Base-Base interactions energy: -1609.115 where: short stacking energy: -660.895 Base-Backbone interact. energy: 0.667 local terms energy: -738.887403 where: bonds (distance) C4'-P energy: -112.585 bonds (distance) P-C4' energy: -149.109 flat angles C4'-P-C4' energy: -177.766 flat angles P-C4'-P energy: -103.318 tors. eta vs tors. theta energy: -196.109 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2174.460484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.904710 (E_RNA) where: Base-Base interactions energy: -1499.732 where: short stacking energy: -631.062 Base-Backbone interact. energy: 0.518 local terms energy: -683.690656 where: bonds (distance) C4'-P energy: -127.414 bonds (distance) P-C4' energy: -132.458 flat angles C4'-P-C4' energy: -144.945 flat angles P-C4'-P energy: -109.693 tors. eta vs tors. theta energy: -169.181 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2035.010872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.010872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.852023 (E_RNA) where: Base-Base interactions energy: -1411.665 where: short stacking energy: -585.068 Base-Backbone interact. energy: -0.161 local terms energy: -628.025582 where: bonds (distance) C4'-P energy: -105.882 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -142.569 flat angles P-C4'-P energy: -101.591 tors. eta vs tors. theta energy: -143.266 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -2013.050815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.050815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.443973 (E_RNA) where: Base-Base interactions energy: -1402.204 where: short stacking energy: -544.127 Base-Backbone interact. energy: -3.262 local terms energy: -614.977320 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -127.730 flat angles C4'-P-C4' energy: -126.650 flat angles P-C4'-P energy: -109.480 tors. eta vs tors. theta energy: -149.163 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3018.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.666512 (E_RNA) where: Base-Base interactions energy: -2080.676 where: short stacking energy: -905.886 Base-Backbone interact. energy: -1.364 local terms energy: -939.626135 where: bonds (distance) C4'-P energy: -170.360 bonds (distance) P-C4' energy: -173.202 flat angles C4'-P-C4' energy: -193.686 flat angles P-C4'-P energy: -141.785 tors. eta vs tors. theta energy: -260.593 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2911.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.723553 (E_RNA) where: Base-Base interactions energy: -2007.190 where: short stacking energy: -849.717 Base-Backbone interact. energy: -2.598 local terms energy: -910.935682 where: bonds (distance) C4'-P energy: -158.222 bonds (distance) P-C4' energy: -172.498 flat angles C4'-P-C4' energy: -184.047 flat angles P-C4'-P energy: -131.936 tors. eta vs tors. theta energy: -264.232 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2853.467190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.467190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.640834 (E_RNA) where: Base-Base interactions energy: -1950.634 where: short stacking energy: -850.512 Base-Backbone interact. energy: -0.548 local terms energy: -905.458904 where: bonds (distance) C4'-P energy: -161.881 bonds (distance) P-C4' energy: -164.794 flat angles C4'-P-C4' energy: -185.273 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -271.029 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2623.264409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.264409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.453797 (E_RNA) where: Base-Base interactions energy: -1802.579 where: short stacking energy: -780.812 Base-Backbone interact. energy: -0.451 local terms energy: -824.423351 where: bonds (distance) C4'-P energy: -150.500 bonds (distance) P-C4' energy: -142.351 flat angles C4'-P-C4' energy: -183.913 flat angles P-C4'-P energy: -119.406 tors. eta vs tors. theta energy: -228.254 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2548.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.355967 (E_RNA) where: Base-Base interactions energy: -1717.936 where: short stacking energy: -736.820 Base-Backbone interact. energy: -5.312 local terms energy: -828.108649 where: bonds (distance) C4'-P energy: -148.370 bonds (distance) P-C4' energy: -153.416 flat angles C4'-P-C4' energy: -178.028 flat angles P-C4'-P energy: -117.508 tors. eta vs tors. theta energy: -230.787 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2439.775291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.775291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.027660 (E_RNA) where: Base-Base interactions energy: -1693.830 where: short stacking energy: -724.775 Base-Backbone interact. energy: 1.604 local terms energy: -753.801434 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -149.970 flat angles C4'-P-C4' energy: -172.760 flat angles P-C4'-P energy: -88.391 tors. eta vs tors. theta energy: -211.425 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2342.803102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.803102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.855563 (E_RNA) where: Base-Base interactions energy: -1586.188 where: short stacking energy: -656.427 Base-Backbone interact. energy: 4.258 local terms energy: -770.925312 where: bonds (distance) C4'-P energy: -149.396 bonds (distance) P-C4' energy: -169.830 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -108.329 tors. eta vs tors. theta energy: -186.283 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2211.581344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.581344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.261087 (E_RNA) where: Base-Base interactions energy: -1524.036 where: short stacking energy: -626.364 Base-Backbone interact. energy: -1.267 local terms energy: -694.957971 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -144.685 flat angles C4'-P-C4' energy: -172.191 flat angles P-C4'-P energy: -79.506 tors. eta vs tors. theta energy: -170.312 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2047.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.561938 (E_RNA) where: Base-Base interactions energy: -1381.966 where: short stacking energy: -568.427 Base-Backbone interact. energy: 1.513 local terms energy: -676.109209 where: bonds (distance) C4'-P energy: -124.350 bonds (distance) P-C4' energy: -143.071 flat angles C4'-P-C4' energy: -159.558 flat angles P-C4'-P energy: -105.957 tors. eta vs tors. theta energy: -143.174 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -2036.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.119347 (E_RNA) where: Base-Base interactions energy: -1407.092 where: short stacking energy: -562.825 Base-Backbone interact. energy: -0.971 local terms energy: -640.056316 where: bonds (distance) C4'-P energy: -118.274 bonds (distance) P-C4' energy: -147.794 flat angles C4'-P-C4' energy: -142.862 flat angles P-C4'-P energy: -95.216 tors. eta vs tors. theta energy: -135.911 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3007.237652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.237652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.729484 (E_RNA) where: Base-Base interactions energy: -2076.981 where: short stacking energy: -892.682 Base-Backbone interact. energy: -0.776 local terms energy: -931.972068 where: bonds (distance) C4'-P energy: -175.943 bonds (distance) P-C4' energy: -171.410 flat angles C4'-P-C4' energy: -199.544 flat angles P-C4'-P energy: -122.588 tors. eta vs tors. theta energy: -262.487 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2903.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.532006 (E_RNA) where: Base-Base interactions energy: -2011.131 where: short stacking energy: -855.883 Base-Backbone interact. energy: -1.378 local terms energy: -901.022814 where: bonds (distance) C4'-P energy: -174.990 bonds (distance) P-C4' energy: -162.179 flat angles C4'-P-C4' energy: -188.103 flat angles P-C4'-P energy: -124.374 tors. eta vs tors. theta energy: -251.377 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2820.043737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.043737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.194657 (E_RNA) where: Base-Base interactions energy: -1937.602 where: short stacking energy: -848.559 Base-Backbone interact. energy: -2.590 local terms energy: -882.002402 where: bonds (distance) C4'-P energy: -143.226 bonds (distance) P-C4' energy: -168.931 flat angles C4'-P-C4' energy: -189.246 flat angles P-C4'-P energy: -123.474 tors. eta vs tors. theta energy: -257.126 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2610.878681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.878681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.111608 (E_RNA) where: Base-Base interactions energy: -1792.729 where: short stacking energy: -783.506 Base-Backbone interact. energy: 0.202 local terms energy: -821.584515 where: bonds (distance) C4'-P energy: -154.980 bonds (distance) P-C4' energy: -137.350 flat angles C4'-P-C4' energy: -171.863 flat angles P-C4'-P energy: -114.850 tors. eta vs tors. theta energy: -242.542 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2563.185744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.934377 (E_RNA) where: Base-Base interactions energy: -1794.347 where: short stacking energy: -764.846 Base-Backbone interact. energy: -0.969 local terms energy: -771.619229 where: bonds (distance) C4'-P energy: -132.011 bonds (distance) P-C4' energy: -141.781 flat angles C4'-P-C4' energy: -173.577 flat angles P-C4'-P energy: -102.911 tors. eta vs tors. theta energy: -221.338 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2416.598905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.147351 (E_RNA) where: Base-Base interactions energy: -1651.418 where: short stacking energy: -700.142 Base-Backbone interact. energy: -0.942 local terms energy: -770.787299 where: bonds (distance) C4'-P energy: -154.401 bonds (distance) P-C4' energy: -153.460 flat angles C4'-P-C4' energy: -153.181 flat angles P-C4'-P energy: -101.164 tors. eta vs tors. theta energy: -208.582 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2274.199945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.199945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.025579 (E_RNA) where: Base-Base interactions energy: -1549.623 where: short stacking energy: -633.728 Base-Backbone interact. energy: -0.459 local terms energy: -731.943503 where: bonds (distance) C4'-P energy: -143.462 bonds (distance) P-C4' energy: -142.729 flat angles C4'-P-C4' energy: -164.583 flat angles P-C4'-P energy: -107.251 tors. eta vs tors. theta energy: -173.918 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2166.606183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.606183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.576834 (E_RNA) where: Base-Base interactions energy: -1526.900 where: short stacking energy: -611.397 Base-Backbone interact. energy: 3.115 local terms energy: -645.791766 where: bonds (distance) C4'-P energy: -138.354 bonds (distance) P-C4' energy: -113.944 flat angles C4'-P-C4' energy: -152.827 flat angles P-C4'-P energy: -93.020 tors. eta vs tors. theta energy: -147.646 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2067.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.090287 (E_RNA) where: Base-Base interactions energy: -1419.019 where: short stacking energy: -601.691 Base-Backbone interact. energy: -2.469 local terms energy: -651.602112 where: bonds (distance) C4'-P energy: -118.986 bonds (distance) P-C4' energy: -144.506 flat angles C4'-P-C4' energy: -142.195 flat angles P-C4'-P energy: -92.823 tors. eta vs tors. theta energy: -153.093 Dist. restrs. and SS energy: 5.979 (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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -2033.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.858339 (E_RNA) where: Base-Base interactions energy: -1399.225 where: short stacking energy: -560.193 Base-Backbone interact. energy: -0.806 local terms energy: -647.827497 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -139.427 flat angles C4'-P-C4' energy: -158.554 flat angles P-C4'-P energy: -83.695 tors. eta vs tors. theta energy: -146.620 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2960.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.124973 (E_RNA) where: Base-Base interactions energy: -2053.841 where: short stacking energy: -858.029 Base-Backbone interact. energy: -0.515 local terms energy: -907.768336 where: bonds (distance) C4'-P energy: -154.892 bonds (distance) P-C4' energy: -176.134 flat angles C4'-P-C4' energy: -193.672 flat angles P-C4'-P energy: -135.483 tors. eta vs tors. theta energy: -247.588 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2946.651989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.972860 (E_RNA) where: Base-Base interactions energy: -1989.439 where: short stacking energy: -853.623 Base-Backbone interact. energy: -1.921 local terms energy: -963.612852 where: bonds (distance) C4'-P energy: -171.535 bonds (distance) P-C4' energy: -189.276 flat angles C4'-P-C4' energy: -199.731 flat angles P-C4'-P energy: -125.683 tors. eta vs tors. theta energy: -277.388 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2808.090314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.090314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.114697 (E_RNA) where: Base-Base interactions energy: -1924.795 where: short stacking energy: -850.958 Base-Backbone interact. energy: -2.952 local terms energy: -883.367751 where: bonds (distance) C4'-P energy: -166.975 bonds (distance) P-C4' energy: -154.175 flat angles C4'-P-C4' energy: -187.154 flat angles P-C4'-P energy: -127.148 tors. eta vs tors. theta energy: -247.916 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2637.724136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.724136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.938112 (E_RNA) where: Base-Base interactions energy: -1810.281 where: short stacking energy: -771.211 Base-Backbone interact. energy: -3.864 local terms energy: -825.793177 where: bonds (distance) C4'-P energy: -151.594 bonds (distance) P-C4' energy: -150.374 flat angles C4'-P-C4' energy: -187.342 flat angles P-C4'-P energy: -118.923 tors. eta vs tors. theta energy: -217.561 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2557.179044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.179044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.435721 (E_RNA) where: Base-Base interactions energy: -1769.391 where: short stacking energy: -757.206 Base-Backbone interact. energy: -2.876 local terms energy: -788.169381 where: bonds (distance) C4'-P energy: -136.622 bonds (distance) P-C4' energy: -138.869 flat angles C4'-P-C4' energy: -179.131 flat angles P-C4'-P energy: -108.428 tors. eta vs tors. theta energy: -225.119 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2388.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.240095 (E_RNA) where: Base-Base interactions energy: -1621.152 where: short stacking energy: -701.332 Base-Backbone interact. energy: -1.289 local terms energy: -773.799046 where: bonds (distance) C4'-P energy: -132.912 bonds (distance) P-C4' energy: -146.578 flat angles C4'-P-C4' energy: -178.677 flat angles P-C4'-P energy: -116.828 tors. eta vs tors. theta energy: -198.804 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2270.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.383473 (E_RNA) where: Base-Base interactions energy: -1555.959 where: short stacking energy: -621.711 Base-Backbone interact. energy: -1.568 local terms energy: -722.856496 where: bonds (distance) C4'-P energy: -134.485 bonds (distance) P-C4' energy: -136.822 flat angles C4'-P-C4' energy: -170.681 flat angles P-C4'-P energy: -107.528 tors. eta vs tors. theta energy: -173.341 Dist. restrs. and SS energy: 9.554 (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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2149.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.333904 (E_RNA) where: Base-Base interactions energy: -1500.292 where: short stacking energy: -601.258 Base-Backbone interact. energy: -0.031 local terms energy: -664.011227 where: bonds (distance) C4'-P energy: -129.493 bonds (distance) P-C4' energy: -147.325 flat angles C4'-P-C4' energy: -151.045 flat angles P-C4'-P energy: -85.700 tors. eta vs tors. theta energy: -150.447 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2083.771813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.771813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.838395 (E_RNA) where: Base-Base interactions energy: -1450.175 where: short stacking energy: -588.551 Base-Backbone interact. energy: -0.136 local terms energy: -638.527583 where: bonds (distance) C4'-P energy: -108.514 bonds (distance) P-C4' energy: -131.422 flat angles C4'-P-C4' energy: -162.224 flat angles P-C4'-P energy: -91.156 tors. eta vs tors. theta energy: -145.212 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2015.914683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.914683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.423948 (E_RNA) where: Base-Base interactions energy: -1380.574 where: short stacking energy: -549.416 Base-Backbone interact. energy: -1.556 local terms energy: -650.293623 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -147.980 flat angles C4'-P-C4' energy: -131.141 flat angles P-C4'-P energy: -112.819 tors. eta vs tors. theta energy: -136.440 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -3013.286428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.286428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.755905 (E_RNA) where: Base-Base interactions energy: -2096.152 where: short stacking energy: -883.558 Base-Backbone interact. energy: -5.600 local terms energy: -913.003989 where: bonds (distance) C4'-P energy: -157.309 bonds (distance) P-C4' energy: -172.123 flat angles C4'-P-C4' energy: -203.045 flat angles P-C4'-P energy: -128.268 tors. eta vs tors. theta energy: -252.258 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2921.510112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.510112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.101693 (E_RNA) where: Base-Base interactions energy: -2017.245 where: short stacking energy: -876.845 Base-Backbone interact. energy: -2.792 local terms energy: -912.064713 where: bonds (distance) C4'-P energy: -164.146 bonds (distance) P-C4' energy: -169.454 flat angles C4'-P-C4' energy: -186.464 flat angles P-C4'-P energy: -128.428 tors. eta vs tors. theta energy: -263.573 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2809.400979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.400979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.307002 (E_RNA) where: Base-Base interactions energy: -1912.519 where: short stacking energy: -845.031 Base-Backbone interact. energy: -3.231 local terms energy: -897.557606 where: bonds (distance) C4'-P energy: -159.047 bonds (distance) P-C4' energy: -159.787 flat angles C4'-P-C4' energy: -192.629 flat angles P-C4'-P energy: -128.014 tors. eta vs tors. theta energy: -258.081 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2650.355903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.355903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.833148 (E_RNA) where: Base-Base interactions energy: -1799.323 where: short stacking energy: -734.033 Base-Backbone interact. energy: -3.575 local terms energy: -850.934669 where: bonds (distance) C4'-P energy: -153.913 bonds (distance) P-C4' energy: -170.166 flat angles C4'-P-C4' energy: -179.693 flat angles P-C4'-P energy: -125.191 tors. eta vs tors. theta energy: -221.972 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2583.464373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.464373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.437680 (E_RNA) where: Base-Base interactions energy: -1788.074 where: short stacking energy: -765.871 Base-Backbone interact. energy: -0.500 local terms energy: -796.863327 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -138.792 flat angles C4'-P-C4' energy: -177.060 flat angles P-C4'-P energy: -119.722 tors. eta vs tors. theta energy: -230.921 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2369.049657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.049657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.811215 (E_RNA) where: Base-Base interactions energy: -1598.459 where: short stacking energy: -653.437 Base-Backbone interact. energy: -3.484 local terms energy: -768.868679 where: bonds (distance) C4'-P energy: -138.825 bonds (distance) P-C4' energy: -149.287 flat angles C4'-P-C4' energy: -179.835 flat angles P-C4'-P energy: -111.689 tors. eta vs tors. theta energy: -189.233 Dist. restrs. and SS energy: 1.762 (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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2354.581040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.581040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.992395 (E_RNA) where: Base-Base interactions energy: -1621.790 where: short stacking energy: -663.138 Base-Backbone interact. energy: -1.762 local terms energy: -737.439954 where: bonds (distance) C4'-P energy: -129.053 bonds (distance) P-C4' energy: -139.268 flat angles C4'-P-C4' energy: -174.612 flat angles P-C4'-P energy: -124.123 tors. eta vs tors. theta energy: -170.385 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2152.325390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.325390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.175893 (E_RNA) where: Base-Base interactions energy: -1521.053 where: short stacking energy: -629.835 Base-Backbone interact. energy: 1.391 local terms energy: -637.513125 where: bonds (distance) C4'-P energy: -114.125 bonds (distance) P-C4' energy: -128.647 flat angles C4'-P-C4' energy: -162.307 flat angles P-C4'-P energy: -73.234 tors. eta vs tors. theta energy: -159.200 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2126.875314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.875314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.897297 (E_RNA) where: Base-Base interactions energy: -1471.171 where: short stacking energy: -611.739 Base-Backbone interact. energy: -2.834 local terms energy: -663.892328 where: bonds (distance) C4'-P energy: -145.138 bonds (distance) P-C4' energy: -125.920 flat angles C4'-P-C4' energy: -137.000 flat angles P-C4'-P energy: -96.371 tors. eta vs tors. theta energy: -159.463 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -2037.637844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.637844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.658970 (E_RNA) where: Base-Base interactions energy: -1376.559 where: short stacking energy: -571.569 Base-Backbone interact. energy: 1.248 local terms energy: -678.347155 where: bonds (distance) C4'-P energy: -153.432 bonds (distance) P-C4' energy: -144.944 flat angles C4'-P-C4' energy: -141.072 flat angles P-C4'-P energy: -93.750 tors. eta vs tors. theta energy: -145.149 Dist. restrs. and SS energy: 16.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -3038.029307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.029307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.269557 (E_RNA) where: Base-Base interactions energy: -2094.048 where: short stacking energy: -903.090 Base-Backbone interact. energy: -1.330 local terms energy: -943.891591 where: bonds (distance) C4'-P energy: -166.828 bonds (distance) P-C4' energy: -168.391 flat angles C4'-P-C4' energy: -196.655 flat angles P-C4'-P energy: -149.281 tors. eta vs tors. theta energy: -262.736 Dist. restrs. and SS energy: 1.240 (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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2913.483595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.483595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.421874 (E_RNA) where: Base-Base interactions energy: -2030.114 where: short stacking energy: -868.708 Base-Backbone interact. energy: -5.125 local terms energy: -883.181999 where: bonds (distance) C4'-P energy: -153.177 bonds (distance) P-C4' energy: -161.904 flat angles C4'-P-C4' energy: -190.232 flat angles P-C4'-P energy: -113.400 tors. eta vs tors. theta energy: -264.469 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2786.647344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.647344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.881982 (E_RNA) where: Base-Base interactions energy: -1889.492 where: short stacking energy: -814.040 Base-Backbone interact. energy: -1.065 local terms energy: -899.324756 where: bonds (distance) C4'-P energy: -167.730 bonds (distance) P-C4' energy: -164.277 flat angles C4'-P-C4' energy: -190.938 flat angles P-C4'-P energy: -128.242 tors. eta vs tors. theta energy: -248.139 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2662.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.808283 (E_RNA) where: Base-Base interactions energy: -1862.714 where: short stacking energy: -788.622 Base-Backbone interact. energy: -4.358 local terms energy: -798.736246 where: bonds (distance) C4'-P energy: -149.570 bonds (distance) P-C4' energy: -142.978 flat angles C4'-P-C4' energy: -165.078 flat angles P-C4'-P energy: -106.556 tors. eta vs tors. theta energy: -234.554 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2622.759658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.759658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.257062 (E_RNA) where: Base-Base interactions energy: -1795.686 where: short stacking energy: -790.219 Base-Backbone interact. energy: -2.051 local terms energy: -827.520830 where: bonds (distance) C4'-P energy: -153.234 bonds (distance) P-C4' energy: -148.775 flat angles C4'-P-C4' energy: -168.317 flat angles P-C4'-P energy: -125.093 tors. eta vs tors. theta energy: -232.102 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2361.921020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.921020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.130132 (E_RNA) where: Base-Base interactions energy: -1605.614 where: short stacking energy: -662.956 Base-Backbone interact. energy: -3.932 local terms energy: -754.584701 where: bonds (distance) C4'-P energy: -147.910 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -167.157 flat angles P-C4'-P energy: -119.325 tors. eta vs tors. theta energy: -176.070 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2335.413936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.413936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.977264 (E_RNA) where: Base-Base interactions energy: -1620.352 where: short stacking energy: -661.493 Base-Backbone interact. energy: -2.640 local terms energy: -718.985079 where: bonds (distance) C4'-P energy: -134.746 bonds (distance) P-C4' energy: -156.953 flat angles C4'-P-C4' energy: -159.591 flat angles P-C4'-P energy: -100.394 tors. eta vs tors. theta energy: -167.302 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2181.079696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.079696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.041167 (E_RNA) where: Base-Base interactions energy: -1490.166 where: short stacking energy: -629.107 Base-Backbone interact. energy: -3.920 local terms energy: -697.955183 where: bonds (distance) C4'-P energy: -123.357 bonds (distance) P-C4' energy: -143.400 flat angles C4'-P-C4' energy: -163.789 flat angles P-C4'-P energy: -104.131 tors. eta vs tors. theta energy: -163.278 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2059.566429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.566429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.138567 (E_RNA) where: Base-Base interactions energy: -1375.299 where: short stacking energy: -593.069 Base-Backbone interact. energy: 5.735 local terms energy: -699.574690 where: bonds (distance) C4'-P energy: -149.312 bonds (distance) P-C4' energy: -124.605 flat angles C4'-P-C4' energy: -152.297 flat angles P-C4'-P energy: -125.437 tors. eta vs tors. theta energy: -147.923 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -2026.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.938766 (E_RNA) where: Base-Base interactions energy: -1400.115 where: short stacking energy: -566.712 Base-Backbone interact. energy: 3.676 local terms energy: -638.499701 where: bonds (distance) C4'-P energy: -106.124 bonds (distance) P-C4' energy: -119.137 flat angles C4'-P-C4' energy: -164.961 flat angles P-C4'-P energy: -94.201 tors. eta vs tors. theta energy: -154.077 Dist. restrs. and SS energy: 8.044 (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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3046.166183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.166183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.695537 (E_RNA) where: Base-Base interactions energy: -2125.191 where: short stacking energy: -901.386 Base-Backbone interact. energy: -3.081 local terms energy: -920.423463 where: bonds (distance) C4'-P energy: -149.627 bonds (distance) P-C4' energy: -182.940 flat angles C4'-P-C4' energy: -198.757 flat angles P-C4'-P energy: -124.586 tors. eta vs tors. theta energy: -264.514 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2909.756406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.756406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.323213 (E_RNA) where: Base-Base interactions energy: -2003.802 where: short stacking energy: -850.336 Base-Backbone interact. energy: -1.057 local terms energy: -910.464280 where: bonds (distance) C4'-P energy: -161.306 bonds (distance) P-C4' energy: -161.927 flat angles C4'-P-C4' energy: -190.926 flat angles P-C4'-P energy: -130.642 tors. eta vs tors. theta energy: -265.663 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2803.544784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.544784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.350270 (E_RNA) where: Base-Base interactions energy: -1904.973 where: short stacking energy: -850.010 Base-Backbone interact. energy: 1.468 local terms energy: -902.844728 where: bonds (distance) C4'-P energy: -154.735 bonds (distance) P-C4' energy: -161.418 flat angles C4'-P-C4' energy: -188.018 flat angles P-C4'-P energy: -134.487 tors. eta vs tors. theta energy: -264.187 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2663.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.429204 (E_RNA) where: Base-Base interactions energy: -1843.867 where: short stacking energy: -774.584 Base-Backbone interact. energy: -1.173 local terms energy: -821.388742 where: bonds (distance) C4'-P energy: -137.654 bonds (distance) P-C4' energy: -171.389 flat angles C4'-P-C4' energy: -173.755 flat angles P-C4'-P energy: -113.029 tors. eta vs tors. theta energy: -225.562 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2599.226647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.226647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.426971 (E_RNA) where: Base-Base interactions energy: -1752.248 where: short stacking energy: -753.654 Base-Backbone interact. energy: -5.017 local terms energy: -845.162302 where: bonds (distance) C4'-P energy: -156.267 bonds (distance) P-C4' energy: -156.914 flat angles C4'-P-C4' energy: -183.183 flat angles P-C4'-P energy: -112.508 tors. eta vs tors. theta energy: -236.291 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2362.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.249348 (E_RNA) where: Base-Base interactions energy: -1625.286 where: short stacking energy: -701.120 Base-Backbone interact. energy: 1.346 local terms energy: -741.309220 where: bonds (distance) C4'-P energy: -115.788 bonds (distance) P-C4' energy: -136.628 flat angles C4'-P-C4' energy: -177.058 flat angles P-C4'-P energy: -122.372 tors. eta vs tors. theta energy: -189.463 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2331.378013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.378013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.689927 (E_RNA) where: Base-Base interactions energy: -1591.609 where: short stacking energy: -677.139 Base-Backbone interact. energy: 1.356 local terms energy: -744.436526 where: bonds (distance) C4'-P energy: -138.081 bonds (distance) P-C4' energy: -139.063 flat angles C4'-P-C4' energy: -165.787 flat angles P-C4'-P energy: -109.599 tors. eta vs tors. theta energy: -191.907 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2230.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.800721 (E_RNA) where: Base-Base interactions energy: -1532.835 where: short stacking energy: -645.511 Base-Backbone interact. energy: -0.440 local terms energy: -704.525889 where: bonds (distance) C4'-P energy: -137.824 bonds (distance) P-C4' energy: -147.301 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -109.117 tors. eta vs tors. theta energy: -174.577 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2097.553720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.553720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.609320 (E_RNA) where: Base-Base interactions energy: -1462.916 where: short stacking energy: -589.469 Base-Backbone interact. energy: -0.078 local terms energy: -640.615025 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -141.465 flat angles C4'-P-C4' energy: -129.352 flat angles P-C4'-P energy: -90.273 tors. eta vs tors. theta energy: -159.740 Dist. restrs. and SS energy: 6.056 (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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -2052.289379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.289379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.518874 (E_RNA) where: Base-Base interactions energy: -1411.278 where: short stacking energy: -580.612 Base-Backbone interact. energy: -4.473 local terms energy: -640.767723 where: bonds (distance) C4'-P energy: -111.566 bonds (distance) P-C4' energy: -155.392 flat angles C4'-P-C4' energy: -142.805 flat angles P-C4'-P energy: -86.572 tors. eta vs tors. theta energy: -144.432 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -3045.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.953804 (E_RNA) where: Base-Base interactions energy: -2084.751 where: short stacking energy: -911.879 Base-Backbone interact. energy: -4.417 local terms energy: -958.786340 where: bonds (distance) C4'-P energy: -159.030 bonds (distance) P-C4' energy: -181.495 flat angles C4'-P-C4' energy: -207.935 flat angles P-C4'-P energy: -141.521 tors. eta vs tors. theta energy: -268.805 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2891.276858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.276858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.640761 (E_RNA) where: Base-Base interactions energy: -1988.328 where: short stacking energy: -841.120 Base-Backbone interact. energy: -3.916 local terms energy: -904.396581 where: bonds (distance) C4'-P energy: -153.271 bonds (distance) P-C4' energy: -172.249 flat angles C4'-P-C4' energy: -198.772 flat angles P-C4'-P energy: -127.255 tors. eta vs tors. theta energy: -252.849 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2813.727357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.727357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.187995 (E_RNA) where: Base-Base interactions energy: -1956.168 where: short stacking energy: -856.266 Base-Backbone interact. energy: -2.054 local terms energy: -857.966395 where: bonds (distance) C4'-P energy: -156.371 bonds (distance) P-C4' energy: -165.308 flat angles C4'-P-C4' energy: -183.973 flat angles P-C4'-P energy: -106.468 tors. eta vs tors. theta energy: -245.846 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2634.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.730964 (E_RNA) where: Base-Base interactions energy: -1814.653 where: short stacking energy: -782.627 Base-Backbone interact. energy: 3.335 local terms energy: -835.413818 where: bonds (distance) C4'-P energy: -137.674 bonds (distance) P-C4' energy: -151.248 flat angles C4'-P-C4' energy: -186.883 flat angles P-C4'-P energy: -127.947 tors. eta vs tors. theta energy: -231.662 Dist. restrs. and SS energy: 12.447 (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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2636.001533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.001533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.407319 (E_RNA) where: Base-Base interactions energy: -1781.582 where: short stacking energy: -768.152 Base-Backbone interact. energy: -2.377 local terms energy: -854.448038 where: bonds (distance) C4'-P energy: -147.916 bonds (distance) P-C4' energy: -144.109 flat angles C4'-P-C4' energy: -198.662 flat angles P-C4'-P energy: -121.298 tors. eta vs tors. theta energy: -242.463 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2377.821549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.821549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.242407 (E_RNA) where: Base-Base interactions energy: -1594.874 where: short stacking energy: -689.540 Base-Backbone interact. energy: 0.011 local terms energy: -786.379171 where: bonds (distance) C4'-P energy: -140.855 bonds (distance) P-C4' energy: -145.934 flat angles C4'-P-C4' energy: -182.559 flat angles P-C4'-P energy: -105.601 tors. eta vs tors. theta energy: -211.431 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2293.093502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.093502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.758336 (E_RNA) where: Base-Base interactions energy: -1604.640 where: short stacking energy: -639.504 Base-Backbone interact. energy: -3.001 local terms energy: -694.117417 where: bonds (distance) C4'-P energy: -137.968 bonds (distance) P-C4' energy: -140.263 flat angles C4'-P-C4' energy: -149.244 flat angles P-C4'-P energy: -109.611 tors. eta vs tors. theta energy: -157.032 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2187.867727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.269794 (E_RNA) where: Base-Base interactions energy: -1484.892 where: short stacking energy: -599.907 Base-Backbone interact. energy: 0.489 local terms energy: -706.866258 where: bonds (distance) C4'-P energy: -156.135 bonds (distance) P-C4' energy: -134.219 flat angles C4'-P-C4' energy: -169.170 flat angles P-C4'-P energy: -75.000 tors. eta vs tors. theta energy: -172.343 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2027.233009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.233009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.575300 (E_RNA) where: Base-Base interactions energy: -1420.071 where: short stacking energy: -578.140 Base-Backbone interact. energy: -0.596 local terms energy: -618.908179 where: bonds (distance) C4'-P energy: -122.339 bonds (distance) P-C4' energy: -144.559 flat angles C4'-P-C4' energy: -138.869 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -142.730 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1980.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.398168 (E_RNA) where: Base-Base interactions energy: -1340.662 where: short stacking energy: -595.409 Base-Backbone interact. energy: 9.976 local terms energy: -668.712708 where: bonds (distance) C4'-P energy: -123.279 bonds (distance) P-C4' energy: -133.925 flat angles C4'-P-C4' energy: -157.581 flat angles P-C4'-P energy: -102.142 tors. eta vs tors. theta energy: -151.787 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3015.611613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.611613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.574339 (E_RNA) where: Base-Base interactions energy: -2105.979 where: short stacking energy: -885.569 Base-Backbone interact. energy: -0.831 local terms energy: -911.764547 where: bonds (distance) C4'-P energy: -161.875 bonds (distance) P-C4' energy: -181.349 flat angles C4'-P-C4' energy: -194.380 flat angles P-C4'-P energy: -112.562 tors. eta vs tors. theta energy: -261.599 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2942.986618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.986618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.325069 (E_RNA) where: Base-Base interactions energy: -2036.897 where: short stacking energy: -875.216 Base-Backbone interact. energy: -3.767 local terms energy: -908.661229 where: bonds (distance) C4'-P energy: -168.001 bonds (distance) P-C4' energy: -156.244 flat angles C4'-P-C4' energy: -200.433 flat angles P-C4'-P energy: -129.923 tors. eta vs tors. theta energy: -254.060 Dist. restrs. and SS energy: 6.338 (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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2742.433968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.433968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.980179 (E_RNA) where: Base-Base interactions energy: -1922.206 where: short stacking energy: -807.462 Base-Backbone interact. energy: -3.809 local terms energy: -819.964937 where: bonds (distance) C4'-P energy: -144.417 bonds (distance) P-C4' energy: -153.652 flat angles C4'-P-C4' energy: -164.868 flat angles P-C4'-P energy: -114.564 tors. eta vs tors. theta energy: -242.464 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2601.203581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.203581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.048607 (E_RNA) where: Base-Base interactions energy: -1762.380 where: short stacking energy: -777.632 Base-Backbone interact. energy: -2.135 local terms energy: -839.533481 where: bonds (distance) C4'-P energy: -161.935 bonds (distance) P-C4' energy: -171.828 flat angles C4'-P-C4' energy: -180.059 flat angles P-C4'-P energy: -106.362 tors. eta vs tors. theta energy: -219.350 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2561.952493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.952493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.211214 (E_RNA) where: Base-Base interactions energy: -1776.548 where: short stacking energy: -720.042 Base-Backbone interact. energy: -2.490 local terms energy: -787.173244 where: bonds (distance) C4'-P energy: -140.725 bonds (distance) P-C4' energy: -147.289 flat angles C4'-P-C4' energy: -180.639 flat angles P-C4'-P energy: -100.402 tors. eta vs tors. theta energy: -218.118 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2382.815525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.815525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.167946 (E_RNA) where: Base-Base interactions energy: -1648.089 where: short stacking energy: -706.981 Base-Backbone interact. energy: -0.639 local terms energy: -736.440046 where: bonds (distance) C4'-P energy: -132.598 bonds (distance) P-C4' energy: -149.727 flat angles C4'-P-C4' energy: -162.316 flat angles P-C4'-P energy: -99.446 tors. eta vs tors. theta energy: -192.354 Dist. restrs. and SS energy: 2.352 (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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2276.636941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.636941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.734681 (E_RNA) where: Base-Base interactions energy: -1563.914 where: short stacking energy: -648.582 Base-Backbone interact. energy: -0.051 local terms energy: -718.769691 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -130.349 flat angles C4'-P-C4' energy: -164.579 flat angles P-C4'-P energy: -108.727 tors. eta vs tors. theta energy: -185.967 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2247.349381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.349381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.709569 (E_RNA) where: Base-Base interactions energy: -1501.773 where: short stacking energy: -623.372 Base-Backbone interact. energy: -0.383 local terms energy: -749.553950 where: bonds (distance) C4'-P energy: -143.737 bonds (distance) P-C4' energy: -156.054 flat angles C4'-P-C4' energy: -165.689 flat angles P-C4'-P energy: -110.994 tors. eta vs tors. theta energy: -173.079 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2041.385157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.385157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.102000 (E_RNA) where: Base-Base interactions energy: -1417.268 where: short stacking energy: -592.530 Base-Backbone interact. energy: 10.399 local terms energy: -648.232610 where: bonds (distance) C4'-P energy: -127.651 bonds (distance) P-C4' energy: -145.956 flat angles C4'-P-C4' energy: -123.162 flat angles P-C4'-P energy: -103.954 tors. eta vs tors. theta energy: -147.510 Dist. restrs. and SS energy: 13.717 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1935.422409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.422409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.029483 (E_RNA) where: Base-Base interactions energy: -1335.376 where: short stacking energy: -535.821 Base-Backbone interact. energy: -3.881 local terms energy: -610.772195 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -134.958 flat angles C4'-P-C4' energy: -149.477 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -121.783 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3030.222837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.222837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.868979 (E_RNA) where: Base-Base interactions energy: -2129.571 where: short stacking energy: -919.103 Base-Backbone interact. energy: 0.095 local terms energy: -903.393000 where: bonds (distance) C4'-P energy: -149.781 bonds (distance) P-C4' energy: -166.060 flat angles C4'-P-C4' energy: -196.192 flat angles P-C4'-P energy: -126.519 tors. eta vs tors. theta energy: -264.840 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2961.653586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.987650 (E_RNA) where: Base-Base interactions energy: -2018.854 where: short stacking energy: -860.276 Base-Backbone interact. energy: -5.832 local terms energy: -943.301080 where: bonds (distance) C4'-P energy: -157.032 bonds (distance) P-C4' energy: -179.042 flat angles C4'-P-C4' energy: -202.568 flat angles P-C4'-P energy: -134.145 tors. eta vs tors. theta energy: -270.514 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2778.694244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.694244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.608995 (E_RNA) where: Base-Base interactions energy: -1882.705 where: short stacking energy: -817.352 Base-Backbone interact. energy: -5.008 local terms energy: -893.895118 where: bonds (distance) C4'-P energy: -157.448 bonds (distance) P-C4' energy: -181.034 flat angles C4'-P-C4' energy: -174.732 flat angles P-C4'-P energy: -135.237 tors. eta vs tors. theta energy: -245.445 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2669.109781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.109781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.530925 (E_RNA) where: Base-Base interactions energy: -1848.967 where: short stacking energy: -816.585 Base-Backbone interact. energy: -3.486 local terms energy: -819.077988 where: bonds (distance) C4'-P energy: -138.685 bonds (distance) P-C4' energy: -135.591 flat angles C4'-P-C4' energy: -171.143 flat angles P-C4'-P energy: -121.845 tors. eta vs tors. theta energy: -251.814 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2532.859189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.859189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.984389 (E_RNA) where: Base-Base interactions energy: -1708.176 where: short stacking energy: -713.862 Base-Backbone interact. energy: 1.239 local terms energy: -828.047354 where: bonds (distance) C4'-P energy: -159.121 bonds (distance) P-C4' energy: -154.378 flat angles C4'-P-C4' energy: -176.061 flat angles P-C4'-P energy: -127.126 tors. eta vs tors. theta energy: -211.361 Dist. restrs. and SS energy: 2.125 (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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2400.355954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.265140 (E_RNA) where: Base-Base interactions energy: -1668.863 where: short stacking energy: -720.331 Base-Backbone interact. energy: -2.482 local terms energy: -731.919465 where: bonds (distance) C4'-P energy: -139.609 bonds (distance) P-C4' energy: -142.882 flat angles C4'-P-C4' energy: -156.663 flat angles P-C4'-P energy: -88.842 tors. eta vs tors. theta energy: -203.923 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2248.833023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.833023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.047201 (E_RNA) where: Base-Base interactions energy: -1563.234 where: short stacking energy: -646.651 Base-Backbone interact. energy: -4.414 local terms energy: -686.399343 where: bonds (distance) C4'-P energy: -124.910 bonds (distance) P-C4' energy: -142.193 flat angles C4'-P-C4' energy: -145.629 flat angles P-C4'-P energy: -92.113 tors. eta vs tors. theta energy: -181.554 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2233.404901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.404901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.919333 (E_RNA) where: Base-Base interactions energy: -1492.401 where: short stacking energy: -621.021 Base-Backbone interact. energy: -3.380 local terms energy: -742.138744 where: bonds (distance) C4'-P energy: -154.092 bonds (distance) P-C4' energy: -137.702 flat angles C4'-P-C4' energy: -166.084 flat angles P-C4'-P energy: -102.810 tors. eta vs tors. theta energy: -181.451 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2055.284549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.284549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.176048 (E_RNA) where: Base-Base interactions energy: -1430.148 where: short stacking energy: -576.765 Base-Backbone interact. energy: -0.953 local terms energy: -635.075505 where: bonds (distance) C4'-P energy: -130.646 bonds (distance) P-C4' energy: -132.645 flat angles C4'-P-C4' energy: -138.498 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -139.112 Dist. restrs. and SS energy: 10.891 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1941.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.962294 (E_RNA) where: Base-Base interactions energy: -1359.016 where: short stacking energy: -538.212 Base-Backbone interact. energy: 0.444 local terms energy: -599.390434 where: bonds (distance) C4'-P energy: -102.130 bonds (distance) P-C4' energy: -143.569 flat angles C4'-P-C4' energy: -143.008 flat angles P-C4'-P energy: -73.953 tors. eta vs tors. theta energy: -136.730 Dist. restrs. and SS energy: 16.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3004.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.191276 (E_RNA) where: Base-Base interactions energy: -2078.270 where: short stacking energy: -867.352 Base-Backbone interact. energy: -3.065 local terms energy: -925.856485 where: bonds (distance) C4'-P energy: -174.080 bonds (distance) P-C4' energy: -159.608 flat angles C4'-P-C4' energy: -201.689 flat angles P-C4'-P energy: -140.291 tors. eta vs tors. theta energy: -250.189 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2942.377029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.377029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.568780 (E_RNA) where: Base-Base interactions energy: -2038.937 where: short stacking energy: -879.726 Base-Backbone interact. energy: 0.306 local terms energy: -909.937461 where: bonds (distance) C4'-P energy: -173.050 bonds (distance) P-C4' energy: -142.588 flat angles C4'-P-C4' energy: -191.500 flat angles P-C4'-P energy: -126.031 tors. eta vs tors. theta energy: -276.768 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2767.109061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.770824 (E_RNA) where: Base-Base interactions energy: -1907.613 where: short stacking energy: -812.141 Base-Backbone interact. energy: -3.663 local terms energy: -858.495018 where: bonds (distance) C4'-P energy: -143.388 bonds (distance) P-C4' energy: -168.271 flat angles C4'-P-C4' energy: -181.928 flat angles P-C4'-P energy: -122.678 tors. eta vs tors. theta energy: -242.230 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2673.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.025650 (E_RNA) where: Base-Base interactions energy: -1849.942 where: short stacking energy: -814.716 Base-Backbone interact. energy: 4.113 local terms energy: -831.197071 where: bonds (distance) C4'-P energy: -140.555 bonds (distance) P-C4' energy: -158.475 flat angles C4'-P-C4' energy: -184.827 flat angles P-C4'-P energy: -113.603 tors. eta vs tors. theta energy: -233.737 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2539.896845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.896845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.733301 (E_RNA) where: Base-Base interactions energy: -1781.780 where: short stacking energy: -760.059 Base-Backbone interact. energy: -2.306 local terms energy: -757.647147 where: bonds (distance) C4'-P energy: -137.887 bonds (distance) P-C4' energy: -151.778 flat angles C4'-P-C4' energy: -154.822 flat angles P-C4'-P energy: -98.275 tors. eta vs tors. theta energy: -214.885 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2370.868995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.868995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.272453 (E_RNA) where: Base-Base interactions energy: -1591.678 where: short stacking energy: -682.917 Base-Backbone interact. energy: -0.464 local terms energy: -781.130396 where: bonds (distance) C4'-P energy: -160.004 bonds (distance) P-C4' energy: -159.393 flat angles C4'-P-C4' energy: -160.703 flat angles P-C4'-P energy: -111.347 tors. eta vs tors. theta energy: -189.682 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2277.352299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.352299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.814122 (E_RNA) where: Base-Base interactions energy: -1525.727 where: short stacking energy: -619.321 Base-Backbone interact. energy: -5.652 local terms energy: -752.434763 where: bonds (distance) C4'-P energy: -143.983 bonds (distance) P-C4' energy: -157.472 flat angles C4'-P-C4' energy: -170.500 flat angles P-C4'-P energy: -109.095 tors. eta vs tors. theta energy: -171.385 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2199.770870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.770870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.214489 (E_RNA) where: Base-Base interactions energy: -1517.194 where: short stacking energy: -643.324 Base-Backbone interact. energy: 2.533 local terms energy: -689.552760 where: bonds (distance) C4'-P energy: -127.059 bonds (distance) P-C4' energy: -139.424 flat angles C4'-P-C4' energy: -156.537 flat angles P-C4'-P energy: -90.911 tors. eta vs tors. theta energy: -175.621 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2067.924272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.924272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.278178 (E_RNA) where: Base-Base interactions energy: -1400.553 where: short stacking energy: -557.926 Base-Backbone interact. energy: 0.954 local terms energy: -679.678535 where: bonds (distance) C4'-P energy: -145.779 bonds (distance) P-C4' energy: -135.247 flat angles C4'-P-C4' energy: -144.261 flat angles P-C4'-P energy: -108.730 tors. eta vs tors. theta energy: -145.662 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1973.459508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.459508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.830908 (E_RNA) where: Base-Base interactions energy: -1406.328 where: short stacking energy: -549.272 Base-Backbone interact. energy: -0.052 local terms energy: -578.450847 where: bonds (distance) C4'-P energy: -118.140 bonds (distance) P-C4' energy: -117.238 flat angles C4'-P-C4' energy: -137.165 flat angles P-C4'-P energy: -92.859 tors. eta vs tors. theta energy: -113.048 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -3007.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.529208 (E_RNA) where: Base-Base interactions energy: -2115.278 where: short stacking energy: -876.018 Base-Backbone interact. energy: 0.364 local terms energy: -899.615983 where: bonds (distance) C4'-P energy: -169.077 bonds (distance) P-C4' energy: -170.439 flat angles C4'-P-C4' energy: -186.982 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -254.690 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2998.566028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.566028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.951360 (E_RNA) where: Base-Base interactions energy: -2055.617 where: short stacking energy: -883.821 Base-Backbone interact. energy: -1.979 local terms energy: -947.355861 where: bonds (distance) C4'-P energy: -160.257 bonds (distance) P-C4' energy: -171.302 flat angles C4'-P-C4' energy: -204.354 flat angles P-C4'-P energy: -140.353 tors. eta vs tors. theta energy: -271.090 Dist. restrs. and SS energy: 6.385 (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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2766.706931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.706931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.454949 (E_RNA) where: Base-Base interactions energy: -1862.324 where: short stacking energy: -799.574 Base-Backbone interact. energy: -7.507 local terms energy: -898.624295 where: bonds (distance) C4'-P energy: -169.600 bonds (distance) P-C4' energy: -154.461 flat angles C4'-P-C4' energy: -195.095 flat angles P-C4'-P energy: -125.308 tors. eta vs tors. theta energy: -254.160 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2629.814682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.814682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.356522 (E_RNA) where: Base-Base interactions energy: -1808.191 where: short stacking energy: -792.751 Base-Backbone interact. energy: -1.316 local terms energy: -824.850127 where: bonds (distance) C4'-P energy: -153.583 bonds (distance) P-C4' energy: -158.919 flat angles C4'-P-C4' energy: -169.021 flat angles P-C4'-P energy: -124.590 tors. eta vs tors. theta energy: -218.736 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2545.202482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.202482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.672379 (E_RNA) where: Base-Base interactions energy: -1762.719 where: short stacking energy: -749.193 Base-Backbone interact. energy: 0.108 local terms energy: -786.061684 where: bonds (distance) C4'-P energy: -142.868 bonds (distance) P-C4' energy: -155.713 flat angles C4'-P-C4' energy: -158.254 flat angles P-C4'-P energy: -113.043 tors. eta vs tors. theta energy: -216.184 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2390.262455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.262455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.230444 (E_RNA) where: Base-Base interactions energy: -1653.921 where: short stacking energy: -729.966 Base-Backbone interact. energy: -1.933 local terms energy: -738.376596 where: bonds (distance) C4'-P energy: -139.364 bonds (distance) P-C4' energy: -152.835 flat angles C4'-P-C4' energy: -147.852 flat angles P-C4'-P energy: -93.462 tors. eta vs tors. theta energy: -204.864 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2303.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.956233 (E_RNA) where: Base-Base interactions energy: -1574.243 where: short stacking energy: -664.807 Base-Backbone interact. energy: 1.220 local terms energy: -733.933345 where: bonds (distance) C4'-P energy: -142.318 bonds (distance) P-C4' energy: -157.928 flat angles C4'-P-C4' energy: -153.683 flat angles P-C4'-P energy: -96.448 tors. eta vs tors. theta energy: -183.556 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2300.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.082841 (E_RNA) where: Base-Base interactions energy: -1569.720 where: short stacking energy: -644.317 Base-Backbone interact. energy: 0.803 local terms energy: -740.166343 where: bonds (distance) C4'-P energy: -131.545 bonds (distance) P-C4' energy: -132.827 flat angles C4'-P-C4' energy: -183.075 flat angles P-C4'-P energy: -105.188 tors. eta vs tors. theta energy: -187.532 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2055.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.106638 (E_RNA) where: Base-Base interactions energy: -1389.067 where: short stacking energy: -568.101 Base-Backbone interact. energy: 0.443 local terms energy: -677.483052 where: bonds (distance) C4'-P energy: -150.138 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -145.041 flat angles P-C4'-P energy: -93.965 tors. eta vs tors. theta energy: -147.988 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1921.006147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.006147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.858628 (E_RNA) where: Base-Base interactions energy: -1341.122 where: short stacking energy: -543.096 Base-Backbone interact. energy: 3.067 local terms energy: -593.803561 where: bonds (distance) C4'-P energy: -122.785 bonds (distance) P-C4' energy: -123.521 flat angles C4'-P-C4' energy: -129.681 flat angles P-C4'-P energy: -93.452 tors. eta vs tors. theta energy: -124.365 Dist. restrs. and SS energy: 10.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -3021.934402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.845525 (E_RNA) where: Base-Base interactions energy: -2085.744 where: short stacking energy: -881.678 Base-Backbone interact. energy: -5.396 local terms energy: -933.704804 where: bonds (distance) C4'-P energy: -171.047 bonds (distance) P-C4' energy: -174.906 flat angles C4'-P-C4' energy: -192.459 flat angles P-C4'-P energy: -139.248 tors. eta vs tors. theta energy: -256.045 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2966.320835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.320835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.409011 (E_RNA) where: Base-Base interactions energy: -2033.930 where: short stacking energy: -899.669 Base-Backbone interact. energy: 4.185 local terms energy: -943.663549 where: bonds (distance) C4'-P energy: -173.365 bonds (distance) P-C4' energy: -173.207 flat angles C4'-P-C4' energy: -187.301 flat angles P-C4'-P energy: -131.718 tors. eta vs tors. theta energy: -278.072 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2742.091298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.091298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.389085 (E_RNA) where: Base-Base interactions energy: -1847.803 where: short stacking energy: -821.849 Base-Backbone interact. energy: -4.181 local terms energy: -892.405382 where: bonds (distance) C4'-P energy: -163.006 bonds (distance) P-C4' energy: -153.222 flat angles C4'-P-C4' energy: -185.639 flat angles P-C4'-P energy: -134.314 tors. eta vs tors. theta energy: -256.225 Dist. restrs. and SS energy: 2.298 (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: 367 Temperature: 1.050000 Total energy: -2629.698591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.698591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.211991 (E_RNA) where: Base-Base interactions energy: -1830.328 where: short stacking energy: -758.730 Base-Backbone interact. energy: -1.653 local terms energy: -801.231050 where: bonds (distance) C4'-P energy: -157.256 bonds (distance) P-C4' energy: -163.101 flat angles C4'-P-C4' energy: -169.017 flat angles P-C4'-P energy: -107.099 tors. eta vs tors. theta energy: -204.757 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2568.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.744166 (E_RNA) where: Base-Base interactions energy: -1759.812 where: short stacking energy: -750.892 Base-Backbone interact. energy: -2.377 local terms energy: -809.555166 where: bonds (distance) C4'-P energy: -144.040 bonds (distance) P-C4' energy: -171.862 flat angles C4'-P-C4' energy: -174.013 flat angles P-C4'-P energy: -105.964 tors. eta vs tors. theta energy: -213.675 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2405.169593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.169593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.279033 (E_RNA) where: Base-Base interactions energy: -1625.070 where: short stacking energy: -699.439 Base-Backbone interact. energy: -2.697 local terms energy: -780.512380 where: bonds (distance) C4'-P energy: -158.587 bonds (distance) P-C4' energy: -153.597 flat angles C4'-P-C4' energy: -160.832 flat angles P-C4'-P energy: -100.516 tors. eta vs tors. theta energy: -206.980 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2304.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.961646 (E_RNA) where: Base-Base interactions energy: -1593.664 where: short stacking energy: -673.874 Base-Backbone interact. energy: -0.652 local terms energy: -713.645523 where: bonds (distance) C4'-P energy: -137.310 bonds (distance) P-C4' energy: -134.519 flat angles C4'-P-C4' energy: -169.514 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -188.015 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2273.815933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.815933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.263933 (E_RNA) where: Base-Base interactions energy: -1569.870 where: short stacking energy: -633.611 Base-Backbone interact. energy: 3.455 local terms energy: -712.848413 where: bonds (distance) C4'-P energy: -126.424 bonds (distance) P-C4' energy: -137.516 flat angles C4'-P-C4' energy: -170.772 flat angles P-C4'-P energy: -108.244 tors. eta vs tors. theta energy: -169.893 Dist. restrs. and SS energy: 5.448 (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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2110.033593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.033593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.379318 (E_RNA) where: Base-Base interactions energy: -1466.974 where: short stacking energy: -610.366 Base-Backbone interact. energy: 0.578 local terms energy: -651.983443 where: bonds (distance) C4'-P energy: -123.487 bonds (distance) P-C4' energy: -132.130 flat angles C4'-P-C4' energy: -163.927 flat angles P-C4'-P energy: -83.164 tors. eta vs tors. theta energy: -149.276 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1962.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.948981 (E_RNA) where: Base-Base interactions energy: -1332.990 where: short stacking energy: -543.311 Base-Backbone interact. energy: -3.132 local terms energy: -637.827354 where: bonds (distance) C4'-P energy: -120.696 bonds (distance) P-C4' energy: -145.246 flat angles C4'-P-C4' energy: -142.264 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -161.769 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2994.448648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.448648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.196615 (E_RNA) where: Base-Base interactions energy: -2076.505 where: short stacking energy: -886.389 Base-Backbone interact. energy: -3.392 local terms energy: -919.299437 where: bonds (distance) C4'-P energy: -168.894 bonds (distance) P-C4' energy: -162.956 flat angles C4'-P-C4' energy: -188.697 flat angles P-C4'-P energy: -127.483 tors. eta vs tors. theta energy: -271.268 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2939.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.447885 (E_RNA) where: Base-Base interactions energy: -2051.188 where: short stacking energy: -874.729 Base-Backbone interact. energy: 3.578 local terms energy: -894.838522 where: bonds (distance) C4'-P energy: -166.532 bonds (distance) P-C4' energy: -167.691 flat angles C4'-P-C4' energy: -182.883 flat angles P-C4'-P energy: -128.111 tors. eta vs tors. theta energy: -249.621 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2713.166371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.166371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.127645 (E_RNA) where: Base-Base interactions energy: -1841.688 where: short stacking energy: -789.897 Base-Backbone interact. energy: -1.620 local terms energy: -871.819351 where: bonds (distance) C4'-P energy: -163.718 bonds (distance) P-C4' energy: -181.908 flat angles C4'-P-C4' energy: -177.981 flat angles P-C4'-P energy: -110.644 tors. eta vs tors. theta energy: -237.569 Dist. restrs. and SS energy: 1.961 (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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2689.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.004184 (E_RNA) where: Base-Base interactions energy: -1852.113 where: short stacking energy: -797.040 Base-Backbone interact. energy: 0.347 local terms energy: -841.238222 where: bonds (distance) C4'-P energy: -145.243 bonds (distance) P-C4' energy: -171.238 flat angles C4'-P-C4' energy: -173.468 flat angles P-C4'-P energy: -114.030 tors. eta vs tors. theta energy: -237.259 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2534.733907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.733907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.418505 (E_RNA) where: Base-Base interactions energy: -1731.722 where: short stacking energy: -737.500 Base-Backbone interact. energy: 0.039 local terms energy: -806.735761 where: bonds (distance) C4'-P energy: -138.323 bonds (distance) P-C4' energy: -165.001 flat angles C4'-P-C4' energy: -176.097 flat angles P-C4'-P energy: -107.501 tors. eta vs tors. theta energy: -219.814 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2453.185342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.185342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.952371 (E_RNA) where: Base-Base interactions energy: -1696.855 where: short stacking energy: -732.012 Base-Backbone interact. energy: -2.185 local terms energy: -760.912470 where: bonds (distance) C4'-P energy: -147.830 bonds (distance) P-C4' energy: -150.490 flat angles C4'-P-C4' energy: -147.002 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -208.734 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2370.382402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.382402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.507983 (E_RNA) where: Base-Base interactions energy: -1637.423 where: short stacking energy: -685.949 Base-Backbone interact. energy: 0.393 local terms energy: -744.478235 where: bonds (distance) C4'-P energy: -139.390 bonds (distance) P-C4' energy: -154.542 flat angles C4'-P-C4' energy: -174.716 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -183.861 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2202.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.243433 (E_RNA) where: Base-Base interactions energy: -1515.436 where: short stacking energy: -647.050 Base-Backbone interact. energy: 0.312 local terms energy: -694.119031 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -132.654 flat angles C4'-P-C4' energy: -145.539 flat angles P-C4'-P energy: -100.383 tors. eta vs tors. theta energy: -180.836 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2129.231888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.231888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.517659 (E_RNA) where: Base-Base interactions energy: -1468.700 where: short stacking energy: -613.638 Base-Backbone interact. energy: 3.214 local terms energy: -667.032181 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -124.997 flat angles C4'-P-C4' energy: -155.644 flat angles P-C4'-P energy: -107.186 tors. eta vs tors. theta energy: -153.380 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -2032.891485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.891485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.227296 (E_RNA) where: Base-Base interactions energy: -1411.524 where: short stacking energy: -590.589 Base-Backbone interact. energy: -1.198 local terms energy: -632.505245 where: bonds (distance) C4'-P energy: -126.036 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -145.772 flat angles P-C4'-P energy: -79.991 tors. eta vs tors. theta energy: -152.494 Dist. restrs. and SS energy: 12.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -3022.610260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.610260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.984730 (E_RNA) where: Base-Base interactions energy: -2088.864 where: short stacking energy: -894.477 Base-Backbone interact. energy: -3.257 local terms energy: -936.864182 where: bonds (distance) C4'-P energy: -158.415 bonds (distance) P-C4' energy: -164.470 flat angles C4'-P-C4' energy: -192.599 flat angles P-C4'-P energy: -148.915 tors. eta vs tors. theta energy: -272.466 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2982.489830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.489830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.651741 (E_RNA) where: Base-Base interactions energy: -2080.560 where: short stacking energy: -895.252 Base-Backbone interact. energy: 2.356 local terms energy: -906.447225 where: bonds (distance) C4'-P energy: -165.902 bonds (distance) P-C4' energy: -154.597 flat angles C4'-P-C4' energy: -198.315 flat angles P-C4'-P energy: -120.638 tors. eta vs tors. theta energy: -266.996 Dist. restrs. and SS energy: 2.162 (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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2767.427004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.427004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.798315 (E_RNA) where: Base-Base interactions energy: -1879.143 where: short stacking energy: -828.425 Base-Backbone interact. energy: -3.090 local terms energy: -886.565326 where: bonds (distance) C4'-P energy: -165.127 bonds (distance) P-C4' energy: -169.827 flat angles C4'-P-C4' energy: -172.209 flat angles P-C4'-P energy: -121.072 tors. eta vs tors. theta energy: -258.330 Dist. restrs. and SS energy: 1.371 (S_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: 369 Temperature: 1.050000 Total energy: -2655.428806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.428806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.011636 (E_RNA) where: Base-Base interactions energy: -1831.800 where: short stacking energy: -768.780 Base-Backbone interact. energy: -1.348 local terms energy: -826.864106 where: bonds (distance) C4'-P energy: -145.565 bonds (distance) P-C4' energy: -149.126 flat angles C4'-P-C4' energy: -179.299 flat angles P-C4'-P energy: -126.927 tors. eta vs tors. theta energy: -225.948 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2556.121920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.121920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.059561 (E_RNA) where: Base-Base interactions energy: -1753.735 where: short stacking energy: -759.430 Base-Backbone interact. energy: -2.385 local terms energy: -801.939534 where: bonds (distance) C4'-P energy: -141.419 bonds (distance) P-C4' energy: -145.545 flat angles C4'-P-C4' energy: -175.117 flat angles P-C4'-P energy: -112.240 tors. eta vs tors. theta energy: -227.618 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2456.859643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.859643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.332056 (E_RNA) where: Base-Base interactions energy: -1661.499 where: short stacking energy: -727.094 Base-Backbone interact. energy: 1.221 local terms energy: -799.053744 where: bonds (distance) C4'-P energy: -144.876 bonds (distance) P-C4' energy: -147.073 flat angles C4'-P-C4' energy: -169.645 flat angles P-C4'-P energy: -118.504 tors. eta vs tors. theta energy: -218.955 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2330.104633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.104633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.823159 (E_RNA) where: Base-Base interactions energy: -1591.350 where: short stacking energy: -642.703 Base-Backbone interact. energy: 0.315 local terms energy: -749.788300 where: bonds (distance) C4'-P energy: -141.723 bonds (distance) P-C4' energy: -144.919 flat angles C4'-P-C4' energy: -171.388 flat angles P-C4'-P energy: -96.179 tors. eta vs tors. theta energy: -195.580 Dist. restrs. and SS energy: 10.719 (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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2174.774895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.774895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.077608 (E_RNA) where: Base-Base interactions energy: -1474.402 where: short stacking energy: -603.810 Base-Backbone interact. energy: -0.019 local terms energy: -702.657021 where: bonds (distance) C4'-P energy: -145.655 bonds (distance) P-C4' energy: -136.091 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -105.363 tors. eta vs tors. theta energy: -177.765 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2106.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.545918 (E_RNA) where: Base-Base interactions energy: -1437.951 where: short stacking energy: -585.225 Base-Backbone interact. energy: 0.106 local terms energy: -674.700884 where: bonds (distance) C4'-P energy: -128.457 bonds (distance) P-C4' energy: -146.393 flat angles C4'-P-C4' energy: -163.722 flat angles P-C4'-P energy: -84.830 tors. eta vs tors. theta energy: -151.298 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1991.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.049747 (E_RNA) where: Base-Base interactions energy: -1368.918 where: short stacking energy: -542.728 Base-Backbone interact. energy: -0.361 local terms energy: -630.770372 where: bonds (distance) C4'-P energy: -122.611 bonds (distance) P-C4' energy: -154.544 flat angles C4'-P-C4' energy: -136.612 flat angles P-C4'-P energy: -64.101 tors. eta vs tors. theta energy: -152.902 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -3041.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.260074 (E_RNA) where: Base-Base interactions energy: -2116.321 where: short stacking energy: -891.468 Base-Backbone interact. energy: -0.691 local terms energy: -926.247917 where: bonds (distance) C4'-P energy: -164.863 bonds (distance) P-C4' energy: -169.869 flat angles C4'-P-C4' energy: -198.984 flat angles P-C4'-P energy: -131.472 tors. eta vs tors. theta energy: -261.060 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2962.323451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.323451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.691723 (E_RNA) where: Base-Base interactions energy: -2055.131 where: short stacking energy: -897.900 Base-Backbone interact. energy: -5.166 local terms energy: -908.394420 where: bonds (distance) C4'-P energy: -149.949 bonds (distance) P-C4' energy: -164.767 flat angles C4'-P-C4' energy: -189.500 flat angles P-C4'-P energy: -121.849 tors. eta vs tors. theta energy: -282.330 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2679.488307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.488307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.118850 (E_RNA) where: Base-Base interactions energy: -1811.376 where: short stacking energy: -761.448 Base-Backbone interact. energy: -0.571 local terms energy: -869.171989 where: bonds (distance) C4'-P energy: -144.700 bonds (distance) P-C4' energy: -166.402 flat angles C4'-P-C4' energy: -197.439 flat angles P-C4'-P energy: -128.897 tors. eta vs tors. theta energy: -231.734 Dist. restrs. and SS energy: 1.631 (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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2651.476839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.476839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.934278 (E_RNA) where: Base-Base interactions energy: -1799.846 where: short stacking energy: -786.674 Base-Backbone interact. energy: -4.709 local terms energy: -851.379219 where: bonds (distance) C4'-P energy: -145.719 bonds (distance) P-C4' energy: -162.461 flat angles C4'-P-C4' energy: -187.286 flat angles P-C4'-P energy: -116.752 tors. eta vs tors. theta energy: -239.162 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2554.016443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.200689 (E_RNA) where: Base-Base interactions energy: -1743.532 where: short stacking energy: -727.548 Base-Backbone interact. energy: -1.762 local terms energy: -813.906858 where: bonds (distance) C4'-P energy: -150.701 bonds (distance) P-C4' energy: -147.023 flat angles C4'-P-C4' energy: -182.738 flat angles P-C4'-P energy: -120.535 tors. eta vs tors. theta energy: -212.909 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2390.801729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.801729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.713779 (E_RNA) where: Base-Base interactions energy: -1613.741 where: short stacking energy: -688.353 Base-Backbone interact. energy: -2.038 local terms energy: -776.934455 where: bonds (distance) C4'-P energy: -145.629 bonds (distance) P-C4' energy: -146.788 flat angles C4'-P-C4' energy: -184.668 flat angles P-C4'-P energy: -107.145 tors. eta vs tors. theta energy: -192.704 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2337.225389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.225389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.096252 (E_RNA) where: Base-Base interactions energy: -1607.631 where: short stacking energy: -669.099 Base-Backbone interact. energy: -1.737 local terms energy: -734.728987 where: bonds (distance) C4'-P energy: -130.488 bonds (distance) P-C4' energy: -144.027 flat angles C4'-P-C4' energy: -163.863 flat angles P-C4'-P energy: -110.294 tors. eta vs tors. theta energy: -186.057 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2137.497137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.497137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.523994 (E_RNA) where: Base-Base interactions energy: -1431.953 where: short stacking energy: -600.980 Base-Backbone interact. energy: -4.225 local terms energy: -706.346105 where: bonds (distance) C4'-P energy: -156.453 bonds (distance) P-C4' energy: -119.462 flat angles C4'-P-C4' energy: -165.839 flat angles P-C4'-P energy: -109.325 tors. eta vs tors. theta energy: -155.267 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2105.396475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.396475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.527622 (E_RNA) where: Base-Base interactions energy: -1433.722 where: short stacking energy: -570.939 Base-Backbone interact. energy: -2.765 local terms energy: -672.040714 where: bonds (distance) C4'-P energy: -135.978 bonds (distance) P-C4' energy: -143.091 flat angles C4'-P-C4' energy: -149.298 flat angles P-C4'-P energy: -89.001 tors. eta vs tors. theta energy: -154.672 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1989.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.775166 (E_RNA) where: Base-Base interactions energy: -1402.020 where: short stacking energy: -553.128 Base-Backbone interact. energy: 0.661 local terms energy: -593.416866 where: bonds (distance) C4'-P energy: -120.979 bonds (distance) P-C4' energy: -121.340 flat angles C4'-P-C4' energy: -142.654 flat angles P-C4'-P energy: -66.882 tors. eta vs tors. theta energy: -141.562 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -3045.095947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.095947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.419475 (E_RNA) where: Base-Base interactions energy: -2109.647 where: short stacking energy: -899.305 Base-Backbone interact. energy: 1.316 local terms energy: -940.089025 where: bonds (distance) C4'-P energy: -168.731 bonds (distance) P-C4' energy: -171.342 flat angles C4'-P-C4' energy: -212.505 flat angles P-C4'-P energy: -133.069 tors. eta vs tors. theta energy: -254.442 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2990.942034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.942034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.018660 (E_RNA) where: Base-Base interactions energy: -2066.555 where: short stacking energy: -879.599 Base-Backbone interact. energy: -3.700 local terms energy: -926.763170 where: bonds (distance) C4'-P energy: -164.259 bonds (distance) P-C4' energy: -178.328 flat angles C4'-P-C4' energy: -200.188 flat angles P-C4'-P energy: -118.857 tors. eta vs tors. theta energy: -265.131 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2759.115789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.115789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.741626 (E_RNA) where: Base-Base interactions energy: -1867.118 where: short stacking energy: -829.352 Base-Backbone interact. energy: -0.784 local terms energy: -892.839482 where: bonds (distance) C4'-P energy: -176.796 bonds (distance) P-C4' energy: -163.411 flat angles C4'-P-C4' energy: -176.668 flat angles P-C4'-P energy: -133.236 tors. eta vs tors. theta energy: -242.728 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2647.225988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.225988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.245245 (E_RNA) where: Base-Base interactions energy: -1822.245 where: short stacking energy: -778.802 Base-Backbone interact. energy: -2.482 local terms energy: -827.517739 where: bonds (distance) C4'-P energy: -155.641 bonds (distance) P-C4' energy: -142.278 flat angles C4'-P-C4' energy: -187.344 flat angles P-C4'-P energy: -101.958 tors. eta vs tors. theta energy: -240.296 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2571.296702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.296702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.207113 (E_RNA) where: Base-Base interactions energy: -1790.503 where: short stacking energy: -763.672 Base-Backbone interact. energy: -3.239 local terms energy: -780.465673 where: bonds (distance) C4'-P energy: -134.334 bonds (distance) P-C4' energy: -147.505 flat angles C4'-P-C4' energy: -170.427 flat angles P-C4'-P energy: -102.432 tors. eta vs tors. theta energy: -225.768 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2398.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.506460 (E_RNA) where: Base-Base interactions energy: -1625.924 where: short stacking energy: -697.739 Base-Backbone interact. energy: 1.712 local terms energy: -777.293863 where: bonds (distance) C4'-P energy: -152.210 bonds (distance) P-C4' energy: -148.451 flat angles C4'-P-C4' energy: -170.595 flat angles P-C4'-P energy: -102.852 tors. eta vs tors. theta energy: -203.185 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2302.903162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.903162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.419767 (E_RNA) where: Base-Base interactions energy: -1588.892 where: short stacking energy: -617.570 Base-Backbone interact. energy: -3.240 local terms energy: -717.287654 where: bonds (distance) C4'-P energy: -125.913 bonds (distance) P-C4' energy: -136.959 flat angles C4'-P-C4' energy: -171.384 flat angles P-C4'-P energy: -99.999 tors. eta vs tors. theta energy: -183.032 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2134.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.134123 (E_RNA) where: Base-Base interactions energy: -1450.824 where: short stacking energy: -597.242 Base-Backbone interact. energy: -1.766 local terms energy: -688.544918 where: bonds (distance) C4'-P energy: -139.138 bonds (distance) P-C4' energy: -151.315 flat angles C4'-P-C4' energy: -143.553 flat angles P-C4'-P energy: -90.836 tors. eta vs tors. theta energy: -163.702 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2130.056449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.056449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.184681 (E_RNA) where: Base-Base interactions energy: -1469.877 where: short stacking energy: -616.985 Base-Backbone interact. energy: -2.214 local terms energy: -663.092962 where: bonds (distance) C4'-P energy: -134.611 bonds (distance) P-C4' energy: -159.613 flat angles C4'-P-C4' energy: -151.156 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -155.007 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1940.022266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.022266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.388933 (E_RNA) where: Base-Base interactions energy: -1373.565 where: short stacking energy: -545.413 Base-Backbone interact. energy: -3.020 local terms energy: -582.803315 where: bonds (distance) C4'-P energy: -129.985 bonds (distance) P-C4' energy: -109.068 flat angles C4'-P-C4' energy: -140.045 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -118.626 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -3039.239648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.239648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.210993 (E_RNA) where: Base-Base interactions energy: -2102.385 where: short stacking energy: -885.722 Base-Backbone interact. energy: -3.044 local terms energy: -936.781895 where: bonds (distance) C4'-P energy: -164.608 bonds (distance) P-C4' energy: -190.823 flat angles C4'-P-C4' energy: -185.293 flat angles P-C4'-P energy: -141.404 tors. eta vs tors. theta energy: -254.653 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2927.823445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.823445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.604284 (E_RNA) where: Base-Base interactions energy: -2043.801 where: short stacking energy: -881.306 Base-Backbone interact. energy: -0.441 local terms energy: -890.361821 where: bonds (distance) C4'-P energy: -166.177 bonds (distance) P-C4' energy: -156.940 flat angles C4'-P-C4' energy: -193.414 flat angles P-C4'-P energy: -109.965 tors. eta vs tors. theta energy: -263.866 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2774.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.035433 (E_RNA) where: Base-Base interactions energy: -1868.800 where: short stacking energy: -835.603 Base-Backbone interact. energy: -6.708 local terms energy: -901.527144 where: bonds (distance) C4'-P energy: -149.173 bonds (distance) P-C4' energy: -175.801 flat angles C4'-P-C4' energy: -199.518 flat angles P-C4'-P energy: -120.917 tors. eta vs tors. theta energy: -256.118 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2683.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.095933 (E_RNA) where: Base-Base interactions energy: -1836.193 where: short stacking energy: -798.786 Base-Backbone interact. energy: -3.594 local terms energy: -846.309220 where: bonds (distance) C4'-P energy: -128.997 bonds (distance) P-C4' energy: -160.209 flat angles C4'-P-C4' energy: -192.345 flat angles P-C4'-P energy: -119.626 tors. eta vs tors. theta energy: -245.132 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2550.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.057682 (E_RNA) where: Base-Base interactions energy: -1732.419 where: short stacking energy: -745.295 Base-Backbone interact. energy: -0.175 local terms energy: -823.463724 where: bonds (distance) C4'-P energy: -169.257 bonds (distance) P-C4' energy: -165.858 flat angles C4'-P-C4' energy: -163.137 flat angles P-C4'-P energy: -104.718 tors. eta vs tors. theta energy: -220.495 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2429.120181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.120181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.573431 (E_RNA) where: Base-Base interactions energy: -1687.817 where: short stacking energy: -716.107 Base-Backbone interact. energy: -1.353 local terms energy: -742.403179 where: bonds (distance) C4'-P energy: -151.027 bonds (distance) P-C4' energy: -130.499 flat angles C4'-P-C4' energy: -166.011 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -201.117 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2339.770181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.770181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.791574 (E_RNA) where: Base-Base interactions energy: -1603.159 where: short stacking energy: -680.924 Base-Backbone interact. energy: -2.105 local terms energy: -739.527363 where: bonds (distance) C4'-P energy: -124.144 bonds (distance) P-C4' energy: -159.443 flat angles C4'-P-C4' energy: -171.691 flat angles P-C4'-P energy: -100.928 tors. eta vs tors. theta energy: -183.322 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2159.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.040323 (E_RNA) where: Base-Base interactions energy: -1494.150 where: short stacking energy: -625.614 Base-Backbone interact. energy: -2.725 local terms energy: -667.165467 where: bonds (distance) C4'-P energy: -134.266 bonds (distance) P-C4' energy: -120.105 flat angles C4'-P-C4' energy: -154.729 flat angles P-C4'-P energy: -81.453 tors. eta vs tors. theta energy: -176.613 Dist. restrs. and SS energy: 4.392 (S_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: 372 Temperature: 1.300000 Total energy: -2096.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.464864 (E_RNA) where: Base-Base interactions energy: -1445.308 where: short stacking energy: -595.079 Base-Backbone interact. energy: 0.995 local terms energy: -656.152366 where: bonds (distance) C4'-P energy: -114.024 bonds (distance) P-C4' energy: -147.554 flat angles C4'-P-C4' energy: -145.456 flat angles P-C4'-P energy: -100.977 tors. eta vs tors. theta energy: -148.142 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1975.709572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.709572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.092788 (E_RNA) where: Base-Base interactions energy: -1355.367 where: short stacking energy: -541.802 Base-Backbone interact. energy: -0.891 local terms energy: -626.834691 where: bonds (distance) C4'-P energy: -126.136 bonds (distance) P-C4' energy: -145.081 flat angles C4'-P-C4' energy: -129.550 flat angles P-C4'-P energy: -94.266 tors. eta vs tors. theta energy: -131.802 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3081.511811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.511811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.303097 (E_RNA) where: Base-Base interactions energy: -2144.672 where: short stacking energy: -917.518 Base-Backbone interact. energy: 0.663 local terms energy: -939.294110 where: bonds (distance) C4'-P energy: -170.103 bonds (distance) P-C4' energy: -172.133 flat angles C4'-P-C4' energy: -198.371 flat angles P-C4'-P energy: -136.292 tors. eta vs tors. theta energy: -262.395 Dist. restrs. and SS energy: 1.791 (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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2921.658065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.658065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.418553 (E_RNA) where: Base-Base interactions energy: -2001.048 where: short stacking energy: -878.414 Base-Backbone interact. energy: -4.142 local terms energy: -924.228679 where: bonds (distance) C4'-P energy: -157.653 bonds (distance) P-C4' energy: -174.027 flat angles C4'-P-C4' energy: -195.114 flat angles P-C4'-P energy: -127.973 tors. eta vs tors. theta energy: -269.462 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2727.799850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.058812 (E_RNA) where: Base-Base interactions energy: -1871.479 where: short stacking energy: -820.202 Base-Backbone interact. energy: 2.492 local terms energy: -863.072377 where: bonds (distance) C4'-P energy: -155.295 bonds (distance) P-C4' energy: -165.570 flat angles C4'-P-C4' energy: -174.598 flat angles P-C4'-P energy: -127.413 tors. eta vs tors. theta energy: -240.197 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2751.809360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.809360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.715382 (E_RNA) where: Base-Base interactions energy: -1840.548 where: short stacking energy: -812.700 Base-Backbone interact. energy: -1.866 local terms energy: -911.301896 where: bonds (distance) C4'-P energy: -158.236 bonds (distance) P-C4' energy: -175.491 flat angles C4'-P-C4' energy: -202.562 flat angles P-C4'-P energy: -118.865 tors. eta vs tors. theta energy: -256.148 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2549.333708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.333708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.045135 (E_RNA) where: Base-Base interactions energy: -1730.128 where: short stacking energy: -756.540 Base-Backbone interact. energy: -0.714 local terms energy: -823.202882 where: bonds (distance) C4'-P energy: -148.546 bonds (distance) P-C4' energy: -173.398 flat angles C4'-P-C4' energy: -169.922 flat angles P-C4'-P energy: -113.599 tors. eta vs tors. theta energy: -217.738 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2434.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.939537 (E_RNA) where: Base-Base interactions energy: -1628.062 where: short stacking energy: -674.771 Base-Backbone interact. energy: -1.385 local terms energy: -807.492911 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -177.530 flat angles C4'-P-C4' energy: -167.134 flat angles P-C4'-P energy: -116.385 tors. eta vs tors. theta energy: -201.255 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2303.827410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.827410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.668358 (E_RNA) where: Base-Base interactions energy: -1574.477 where: short stacking energy: -639.406 Base-Backbone interact. energy: 3.870 local terms energy: -741.061521 where: bonds (distance) C4'-P energy: -151.536 bonds (distance) P-C4' energy: -148.848 flat angles C4'-P-C4' energy: -162.190 flat angles P-C4'-P energy: -99.328 tors. eta vs tors. theta energy: -179.161 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2136.576680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.576680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.792030 (E_RNA) where: Base-Base interactions energy: -1426.719 where: short stacking energy: -586.898 Base-Backbone interact. energy: -2.395 local terms energy: -713.678220 where: bonds (distance) C4'-P energy: -135.210 bonds (distance) P-C4' energy: -155.468 flat angles C4'-P-C4' energy: -172.098 flat angles P-C4'-P energy: -89.561 tors. eta vs tors. theta energy: -161.342 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2069.294891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.294891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.744439 (E_RNA) where: Base-Base interactions energy: -1405.026 where: short stacking energy: -544.259 Base-Backbone interact. energy: -1.164 local terms energy: -668.553721 where: bonds (distance) C4'-P energy: -132.645 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -160.346 flat angles P-C4'-P energy: -102.755 tors. eta vs tors. theta energy: -142.974 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1961.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.642881 (E_RNA) where: Base-Base interactions energy: -1331.254 where: short stacking energy: -543.931 Base-Backbone interact. energy: -1.489 local terms energy: -642.899877 where: bonds (distance) C4'-P energy: -130.744 bonds (distance) P-C4' energy: -137.689 flat angles C4'-P-C4' energy: -148.117 flat angles P-C4'-P energy: -82.934 tors. eta vs tors. theta energy: -143.416 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3069.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.028223 (E_RNA) where: Base-Base interactions energy: -2136.242 where: short stacking energy: -919.713 Base-Backbone interact. energy: -2.249 local terms energy: -933.536763 where: bonds (distance) C4'-P energy: -180.541 bonds (distance) P-C4' energy: -157.995 flat angles C4'-P-C4' energy: -198.672 flat angles P-C4'-P energy: -128.278 tors. eta vs tors. theta energy: -268.050 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2916.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.046344 (E_RNA) where: Base-Base interactions energy: -2004.999 where: short stacking energy: -881.467 Base-Backbone interact. energy: 0.351 local terms energy: -918.398247 where: bonds (distance) C4'-P energy: -160.680 bonds (distance) P-C4' energy: -171.563 flat angles C4'-P-C4' energy: -187.257 flat angles P-C4'-P energy: -133.097 tors. eta vs tors. theta energy: -265.801 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2747.815230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.815230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.936386 (E_RNA) where: Base-Base interactions energy: -1876.823 where: short stacking energy: -808.565 Base-Backbone interact. energy: -0.319 local terms energy: -873.793966 where: bonds (distance) C4'-P energy: -148.257 bonds (distance) P-C4' energy: -169.941 flat angles C4'-P-C4' energy: -185.297 flat angles P-C4'-P energy: -130.370 tors. eta vs tors. theta energy: -239.930 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2700.523786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.523786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.931906 (E_RNA) where: Base-Base interactions energy: -1835.233 where: short stacking energy: -815.293 Base-Backbone interact. energy: -4.155 local terms energy: -863.543289 where: bonds (distance) C4'-P energy: -156.491 bonds (distance) P-C4' energy: -157.716 flat angles C4'-P-C4' energy: -191.912 flat angles P-C4'-P energy: -109.708 tors. eta vs tors. theta energy: -247.717 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2512.752612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.752612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.304652 (E_RNA) where: Base-Base interactions energy: -1720.232 where: short stacking energy: -734.404 Base-Backbone interact. energy: 1.813 local terms energy: -797.885853 where: bonds (distance) C4'-P energy: -131.393 bonds (distance) P-C4' energy: -172.488 flat angles C4'-P-C4' energy: -172.954 flat angles P-C4'-P energy: -105.928 tors. eta vs tors. theta energy: -215.123 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2404.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.655312 (E_RNA) where: Base-Base interactions energy: -1664.928 where: short stacking energy: -700.060 Base-Backbone interact. energy: -0.185 local terms energy: -743.542589 where: bonds (distance) C4'-P energy: -135.126 bonds (distance) P-C4' energy: -135.658 flat angles C4'-P-C4' energy: -164.833 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -213.189 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2322.038462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.038462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.098682 (E_RNA) where: Base-Base interactions energy: -1576.774 where: short stacking energy: -626.211 Base-Backbone interact. energy: -2.069 local terms energy: -753.255245 where: bonds (distance) C4'-P energy: -157.259 bonds (distance) P-C4' energy: -145.204 flat angles C4'-P-C4' energy: -168.304 flat angles P-C4'-P energy: -109.367 tors. eta vs tors. theta energy: -173.122 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2151.902451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.616402 (E_RNA) where: Base-Base interactions energy: -1468.692 where: short stacking energy: -591.711 Base-Backbone interact. energy: -1.478 local terms energy: -692.446407 where: bonds (distance) C4'-P energy: -140.661 bonds (distance) P-C4' energy: -150.074 flat angles C4'-P-C4' energy: -146.859 flat angles P-C4'-P energy: -105.721 tors. eta vs tors. theta energy: -149.131 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2063.419318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.419318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.644021 (E_RNA) where: Base-Base interactions energy: -1420.834 where: short stacking energy: -584.455 Base-Backbone interact. energy: 1.440 local terms energy: -655.250366 where: bonds (distance) C4'-P energy: -142.000 bonds (distance) P-C4' energy: -139.442 flat angles C4'-P-C4' energy: -140.290 flat angles P-C4'-P energy: -94.061 tors. eta vs tors. theta energy: -139.457 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1977.097945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.097945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.293506 (E_RNA) where: Base-Base interactions energy: -1378.222 where: short stacking energy: -545.521 Base-Backbone interact. energy: -2.546 local terms energy: -601.525514 where: bonds (distance) C4'-P energy: -111.011 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -94.267 tors. eta vs tors. theta energy: -124.432 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3057.137000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.137000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.261247 (E_RNA) where: Base-Base interactions energy: -2134.880 where: short stacking energy: -908.794 Base-Backbone interact. energy: -1.099 local terms energy: -922.282155 where: bonds (distance) C4'-P energy: -162.990 bonds (distance) P-C4' energy: -171.322 flat angles C4'-P-C4' energy: -195.834 flat angles P-C4'-P energy: -143.670 tors. eta vs tors. theta energy: -248.466 Dist. restrs. and SS energy: 1.124 (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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2946.267232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.267232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.190329 (E_RNA) where: Base-Base interactions energy: -2024.902 where: short stacking energy: -872.442 Base-Backbone interact. energy: -1.804 local terms energy: -926.484443 where: bonds (distance) C4'-P energy: -165.370 bonds (distance) P-C4' energy: -155.048 flat angles C4'-P-C4' energy: -201.110 flat angles P-C4'-P energy: -133.334 tors. eta vs tors. theta energy: -271.623 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: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2757.794962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.794962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.518630 (E_RNA) where: Base-Base interactions energy: -1858.691 where: short stacking energy: -795.634 Base-Backbone interact. energy: 3.014 local terms energy: -902.841657 where: bonds (distance) C4'-P energy: -175.194 bonds (distance) P-C4' energy: -163.257 flat angles C4'-P-C4' energy: -191.815 flat angles P-C4'-P energy: -139.457 tors. eta vs tors. theta energy: -233.119 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2696.975191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.975191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.361676 (E_RNA) where: Base-Base interactions energy: -1857.448 where: short stacking energy: -816.709 Base-Backbone interact. energy: 1.309 local terms energy: -842.223243 where: bonds (distance) C4'-P energy: -158.949 bonds (distance) P-C4' energy: -140.127 flat angles C4'-P-C4' energy: -182.191 flat angles P-C4'-P energy: -118.910 tors. eta vs tors. theta energy: -242.045 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2560.151994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.151994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.339777 (E_RNA) where: Base-Base interactions energy: -1757.480 where: short stacking energy: -758.174 Base-Backbone interact. energy: -1.315 local terms energy: -803.545026 where: bonds (distance) C4'-P energy: -132.370 bonds (distance) P-C4' energy: -164.604 flat angles C4'-P-C4' energy: -167.451 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -223.900 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2469.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.191918 (E_RNA) where: Base-Base interactions energy: -1684.499 where: short stacking energy: -742.810 Base-Backbone interact. energy: 0.001 local terms energy: -788.693907 where: bonds (distance) C4'-P energy: -136.444 bonds (distance) P-C4' energy: -153.815 flat angles C4'-P-C4' energy: -180.622 flat angles P-C4'-P energy: -92.245 tors. eta vs tors. theta energy: -225.566 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2381.976124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.976124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.706772 (E_RNA) where: Base-Base interactions energy: -1650.242 where: short stacking energy: -687.097 Base-Backbone interact. energy: 1.427 local terms energy: -740.891679 where: bonds (distance) C4'-P energy: -114.589 bonds (distance) P-C4' energy: -149.849 flat angles C4'-P-C4' energy: -178.836 flat angles P-C4'-P energy: -103.820 tors. eta vs tors. theta energy: -193.797 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2129.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.864495 (E_RNA) where: Base-Base interactions energy: -1440.634 where: short stacking energy: -599.595 Base-Backbone interact. energy: 1.594 local terms energy: -697.824455 where: bonds (distance) C4'-P energy: -120.080 bonds (distance) P-C4' energy: -157.079 flat angles C4'-P-C4' energy: -152.015 flat angles P-C4'-P energy: -106.137 tors. eta vs tors. theta energy: -162.513 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2101.971757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.971757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.243592 (E_RNA) where: Base-Base interactions energy: -1448.398 where: short stacking energy: -602.382 Base-Backbone interact. energy: -1.497 local terms energy: -658.348812 where: bonds (distance) C4'-P energy: -125.446 bonds (distance) P-C4' energy: -153.287 flat angles C4'-P-C4' energy: -144.538 flat angles P-C4'-P energy: -77.497 tors. eta vs tors. theta energy: -157.580 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -2012.781749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.781749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.626824 (E_RNA) where: Base-Base interactions energy: -1436.192 where: short stacking energy: -553.273 Base-Backbone interact. energy: 3.925 local terms energy: -586.359909 where: bonds (distance) C4'-P energy: -107.257 bonds (distance) P-C4' energy: -129.633 flat angles C4'-P-C4' energy: -122.856 flat angles P-C4'-P energy: -71.582 tors. eta vs tors. theta energy: -155.031 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3039.486815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.486815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.039008 (E_RNA) where: Base-Base interactions energy: -2091.435 where: short stacking energy: -913.309 Base-Backbone interact. energy: -1.693 local terms energy: -948.910631 where: bonds (distance) C4'-P energy: -176.115 bonds (distance) P-C4' energy: -179.648 flat angles C4'-P-C4' energy: -192.340 flat angles P-C4'-P energy: -135.688 tors. eta vs tors. theta energy: -265.120 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2933.713520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.713520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.786677 (E_RNA) where: Base-Base interactions energy: -2030.718 where: short stacking energy: -887.777 Base-Backbone interact. energy: -3.184 local terms energy: -905.885273 where: bonds (distance) C4'-P energy: -169.161 bonds (distance) P-C4' energy: -159.047 flat angles C4'-P-C4' energy: -175.841 flat angles P-C4'-P energy: -138.519 tors. eta vs tors. theta energy: -263.318 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2755.984959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.984959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.954755 (E_RNA) where: Base-Base interactions energy: -1890.479 where: short stacking energy: -804.464 Base-Backbone interact. energy: -2.743 local terms energy: -864.732852 where: bonds (distance) C4'-P energy: -151.179 bonds (distance) P-C4' energy: -160.677 flat angles C4'-P-C4' energy: -185.494 flat angles P-C4'-P energy: -122.623 tors. eta vs tors. theta energy: -244.759 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2683.140701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.140701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.408050 (E_RNA) where: Base-Base interactions energy: -1808.654 where: short stacking energy: -765.782 Base-Backbone interact. energy: -0.186 local terms energy: -877.567866 where: bonds (distance) C4'-P energy: -172.966 bonds (distance) P-C4' energy: -182.063 flat angles C4'-P-C4' energy: -177.871 flat angles P-C4'-P energy: -122.462 tors. eta vs tors. theta energy: -222.206 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2524.718442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.718442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.612875 (E_RNA) where: Base-Base interactions energy: -1715.660 where: short stacking energy: -749.723 Base-Backbone interact. energy: -1.086 local terms energy: -809.866665 where: bonds (distance) C4'-P energy: -166.571 bonds (distance) P-C4' energy: -134.564 flat angles C4'-P-C4' energy: -167.649 flat angles P-C4'-P energy: -117.394 tors. eta vs tors. theta energy: -223.689 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2461.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.162522 (E_RNA) where: Base-Base interactions energy: -1695.738 where: short stacking energy: -728.018 Base-Backbone interact. energy: -7.177 local terms energy: -763.247256 where: bonds (distance) C4'-P energy: -141.214 bonds (distance) P-C4' energy: -143.837 flat angles C4'-P-C4' energy: -167.580 flat angles P-C4'-P energy: -106.026 tors. eta vs tors. theta energy: -204.591 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2365.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.743772 (E_RNA) where: Base-Base interactions energy: -1624.041 where: short stacking energy: -653.458 Base-Backbone interact. energy: -2.976 local terms energy: -746.726276 where: bonds (distance) C4'-P energy: -121.810 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -176.686 flat angles P-C4'-P energy: -116.290 tors. eta vs tors. theta energy: -189.926 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2162.097950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.097950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.086801 (E_RNA) where: Base-Base interactions energy: -1472.048 where: short stacking energy: -631.052 Base-Backbone interact. energy: 0.302 local terms energy: -699.340324 where: bonds (distance) C4'-P energy: -131.889 bonds (distance) P-C4' energy: -158.655 flat angles C4'-P-C4' energy: -145.994 flat angles P-C4'-P energy: -95.170 tors. eta vs tors. theta energy: -167.633 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2104.813915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.813915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.352690 (E_RNA) where: Base-Base interactions energy: -1462.056 where: short stacking energy: -599.410 Base-Backbone interact. energy: 1.477 local terms energy: -649.774015 where: bonds (distance) C4'-P energy: -127.881 bonds (distance) P-C4' energy: -144.393 flat angles C4'-P-C4' energy: -149.171 flat angles P-C4'-P energy: -70.276 tors. eta vs tors. theta energy: -158.053 Dist. restrs. and SS energy: 5.539 (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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1992.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.648792 (E_RNA) where: Base-Base interactions energy: -1394.613 where: short stacking energy: -574.239 Base-Backbone interact. energy: 2.662 local terms energy: -611.697763 where: bonds (distance) C4'-P energy: -127.122 bonds (distance) P-C4' energy: -128.587 flat angles C4'-P-C4' energy: -141.598 flat angles P-C4'-P energy: -88.009 tors. eta vs tors. theta energy: -126.381 Dist. restrs. and SS energy: 11.451 (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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3041.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.041360 (E_RNA) where: Base-Base interactions energy: -2114.729 where: short stacking energy: -899.384 Base-Backbone interact. energy: -1.800 local terms energy: -928.512119 where: bonds (distance) C4'-P energy: -167.301 bonds (distance) P-C4' energy: -163.434 flat angles C4'-P-C4' energy: -192.007 flat angles P-C4'-P energy: -140.923 tors. eta vs tors. theta energy: -264.847 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2930.971606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.971606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.464169 (E_RNA) where: Base-Base interactions energy: -1998.303 where: short stacking energy: -860.471 Base-Backbone interact. energy: -5.340 local terms energy: -931.821012 where: bonds (distance) C4'-P energy: -175.017 bonds (distance) P-C4' energy: -154.781 flat angles C4'-P-C4' energy: -192.688 flat angles P-C4'-P energy: -137.590 tors. eta vs tors. theta energy: -271.744 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2762.181205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.181205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.613978 (E_RNA) where: Base-Base interactions energy: -1914.097 where: short stacking energy: -818.955 Base-Backbone interact. energy: -0.790 local terms energy: -851.727738 where: bonds (distance) C4'-P energy: -151.313 bonds (distance) P-C4' energy: -156.469 flat angles C4'-P-C4' energy: -177.680 flat angles P-C4'-P energy: -129.311 tors. eta vs tors. theta energy: -236.954 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2709.634662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.634662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.847420 (E_RNA) where: Base-Base interactions energy: -1877.153 where: short stacking energy: -784.894 Base-Backbone interact. energy: -0.297 local terms energy: -836.397638 where: bonds (distance) C4'-P energy: -152.568 bonds (distance) P-C4' energy: -151.425 flat angles C4'-P-C4' energy: -175.429 flat angles P-C4'-P energy: -119.913 tors. eta vs tors. theta energy: -237.062 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2512.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.107844 (E_RNA) where: Base-Base interactions energy: -1702.115 where: short stacking energy: -754.814 Base-Backbone interact. energy: -1.528 local terms energy: -812.465407 where: bonds (distance) C4'-P energy: -131.593 bonds (distance) P-C4' energy: -163.475 flat angles C4'-P-C4' energy: -174.046 flat angles P-C4'-P energy: -107.433 tors. eta vs tors. theta energy: -235.918 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2435.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.298810 (E_RNA) where: Base-Base interactions energy: -1651.924 where: short stacking energy: -690.237 Base-Backbone interact. energy: -4.371 local terms energy: -784.003297 where: bonds (distance) C4'-P energy: -152.553 bonds (distance) P-C4' energy: -156.918 flat angles C4'-P-C4' energy: -177.485 flat angles P-C4'-P energy: -98.318 tors. eta vs tors. theta energy: -198.729 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2347.006147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.006147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.665868 (E_RNA) where: Base-Base interactions energy: -1632.916 where: short stacking energy: -692.606 Base-Backbone interact. energy: -1.290 local terms energy: -720.460404 where: bonds (distance) C4'-P energy: -131.439 bonds (distance) P-C4' energy: -113.988 flat angles C4'-P-C4' energy: -173.167 flat angles P-C4'-P energy: -88.547 tors. eta vs tors. theta energy: -213.319 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2136.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.730115 (E_RNA) where: Base-Base interactions energy: -1460.799 where: short stacking energy: -587.959 Base-Backbone interact. energy: 0.417 local terms energy: -682.347903 where: bonds (distance) C4'-P energy: -120.136 bonds (distance) P-C4' energy: -151.502 flat angles C4'-P-C4' energy: -150.457 flat angles P-C4'-P energy: -107.213 tors. eta vs tors. theta energy: -153.040 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2092.195329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.195329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.542602 (E_RNA) where: Base-Base interactions energy: -1431.537 where: short stacking energy: -565.542 Base-Backbone interact. energy: -3.562 local terms energy: -665.443335 where: bonds (distance) C4'-P energy: -136.456 bonds (distance) P-C4' energy: -150.285 flat angles C4'-P-C4' energy: -142.134 flat angles P-C4'-P energy: -77.298 tors. eta vs tors. theta energy: -159.271 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2068.210302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.210302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.868544 (E_RNA) where: Base-Base interactions energy: -1479.686 where: short stacking energy: -571.579 Base-Backbone interact. energy: -2.825 local terms energy: -590.358116 where: bonds (distance) C4'-P energy: -114.906 bonds (distance) P-C4' energy: -120.725 flat angles C4'-P-C4' energy: -135.128 flat angles P-C4'-P energy: -74.855 tors. eta vs tors. theta energy: -144.744 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3063.894584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.894584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.687899 (E_RNA) where: Base-Base interactions energy: -2119.100 where: short stacking energy: -883.368 Base-Backbone interact. energy: -2.660 local terms energy: -943.928503 where: bonds (distance) C4'-P energy: -168.360 bonds (distance) P-C4' energy: -172.142 flat angles C4'-P-C4' energy: -212.111 flat angles P-C4'-P energy: -137.709 tors. eta vs tors. theta energy: -253.606 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2919.535506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.535506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.448482 (E_RNA) where: Base-Base interactions energy: -2009.126 where: short stacking energy: -865.231 Base-Backbone interact. energy: -0.185 local terms energy: -914.137615 where: bonds (distance) C4'-P energy: -171.145 bonds (distance) P-C4' energy: -154.358 flat angles C4'-P-C4' energy: -195.129 flat angles P-C4'-P energy: -132.519 tors. eta vs tors. theta energy: -260.986 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2778.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.739898 (E_RNA) where: Base-Base interactions energy: -1915.300 where: short stacking energy: -795.121 Base-Backbone interact. energy: -2.753 local terms energy: -861.685994 where: bonds (distance) C4'-P energy: -151.121 bonds (distance) P-C4' energy: -144.054 flat angles C4'-P-C4' energy: -192.824 flat angles P-C4'-P energy: -129.301 tors. eta vs tors. theta energy: -244.385 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2665.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.581566 (E_RNA) where: Base-Base interactions energy: -1822.173 where: short stacking energy: -739.845 Base-Backbone interact. energy: -2.283 local terms energy: -845.125477 where: bonds (distance) C4'-P energy: -161.662 bonds (distance) P-C4' energy: -160.090 flat angles C4'-P-C4' energy: -185.473 flat angles P-C4'-P energy: -116.538 tors. eta vs tors. theta energy: -221.363 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2535.259675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.259675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.893425 (E_RNA) where: Base-Base interactions energy: -1737.981 where: short stacking energy: -741.705 Base-Backbone interact. energy: -0.215 local terms energy: -800.698185 where: bonds (distance) C4'-P energy: -145.404 bonds (distance) P-C4' energy: -167.408 flat angles C4'-P-C4' energy: -171.509 flat angles P-C4'-P energy: -98.804 tors. eta vs tors. theta energy: -217.573 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2398.148900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.148900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.659832 (E_RNA) where: Base-Base interactions energy: -1649.957 where: short stacking energy: -698.797 Base-Backbone interact. energy: -1.238 local terms energy: -751.464885 where: bonds (distance) C4'-P energy: -148.572 bonds (distance) P-C4' energy: -141.365 flat angles C4'-P-C4' energy: -149.598 flat angles P-C4'-P energy: -110.718 tors. eta vs tors. theta energy: -201.212 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2404.040982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.040982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.483915 (E_RNA) where: Base-Base interactions energy: -1659.765 where: short stacking energy: -679.188 Base-Backbone interact. energy: -2.019 local terms energy: -748.700324 where: bonds (distance) C4'-P energy: -133.791 bonds (distance) P-C4' energy: -123.528 flat angles C4'-P-C4' energy: -166.402 flat angles P-C4'-P energy: -113.620 tors. eta vs tors. theta energy: -211.360 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2167.373920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.373920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.278264 (E_RNA) where: Base-Base interactions energy: -1481.272 where: short stacking energy: -596.514 Base-Backbone interact. energy: -3.645 local terms energy: -687.360770 where: bonds (distance) C4'-P energy: -127.754 bonds (distance) P-C4' energy: -142.130 flat angles C4'-P-C4' energy: -156.785 flat angles P-C4'-P energy: -108.786 tors. eta vs tors. theta energy: -151.905 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2097.868144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.868144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.755642 (E_RNA) where: Base-Base interactions energy: -1400.296 where: short stacking energy: -566.798 Base-Backbone interact. energy: 0.097 local terms energy: -707.556545 where: bonds (distance) C4'-P energy: -138.458 bonds (distance) P-C4' energy: -151.630 flat angles C4'-P-C4' energy: -153.884 flat angles P-C4'-P energy: -107.596 tors. eta vs tors. theta energy: -155.988 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1995.617746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.617746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.335000 (E_RNA) where: Base-Base interactions energy: -1437.226 where: short stacking energy: -580.167 Base-Backbone interact. energy: 3.582 local terms energy: -576.691311 where: bonds (distance) C4'-P energy: -114.298 bonds (distance) P-C4' energy: -105.840 flat angles C4'-P-C4' energy: -143.328 flat angles P-C4'-P energy: -66.227 tors. eta vs tors. theta energy: -146.998 Dist. restrs. and SS energy: 14.717 (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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3043.879281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.879281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.143515 (E_RNA) where: Base-Base interactions energy: -2116.858 where: short stacking energy: -863.343 Base-Backbone interact. energy: -3.394 local terms energy: -926.891996 where: bonds (distance) C4'-P energy: -176.954 bonds (distance) P-C4' energy: -165.967 flat angles C4'-P-C4' energy: -194.816 flat angles P-C4'-P energy: -135.443 tors. eta vs tors. theta energy: -253.713 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2983.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.861036 (E_RNA) where: Base-Base interactions energy: -2038.187 where: short stacking energy: -886.169 Base-Backbone interact. energy: -3.439 local terms energy: -947.234788 where: bonds (distance) C4'-P energy: -155.661 bonds (distance) P-C4' energy: -181.515 flat angles C4'-P-C4' energy: -188.807 flat angles P-C4'-P energy: -138.313 tors. eta vs tors. theta energy: -282.939 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2754.480412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.480412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.515465 (E_RNA) where: Base-Base interactions energy: -1887.463 where: short stacking energy: -821.087 Base-Backbone interact. energy: -2.921 local terms energy: -867.130714 where: bonds (distance) C4'-P energy: -146.916 bonds (distance) P-C4' energy: -162.185 flat angles C4'-P-C4' energy: -188.050 flat angles P-C4'-P energy: -132.072 tors. eta vs tors. theta energy: -237.908 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2710.692447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.692447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.111467 (E_RNA) where: Base-Base interactions energy: -1862.490 where: short stacking energy: -785.188 Base-Backbone interact. energy: -3.206 local terms energy: -847.415505 where: bonds (distance) C4'-P energy: -156.226 bonds (distance) P-C4' energy: -161.033 flat angles C4'-P-C4' energy: -181.263 flat angles P-C4'-P energy: -112.239 tors. eta vs tors. theta energy: -236.655 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2531.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.544649 (E_RNA) where: Base-Base interactions energy: -1721.802 where: short stacking energy: -735.323 Base-Backbone interact. energy: -1.828 local terms energy: -810.914022 where: bonds (distance) C4'-P energy: -147.143 bonds (distance) P-C4' energy: -144.826 flat angles C4'-P-C4' energy: -181.991 flat angles P-C4'-P energy: -116.783 tors. eta vs tors. theta energy: -220.171 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2466.404168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.404168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.157531 (E_RNA) where: Base-Base interactions energy: -1690.628 where: short stacking energy: -679.437 Base-Backbone interact. energy: -2.004 local terms energy: -782.525840 where: bonds (distance) C4'-P energy: -147.133 bonds (distance) P-C4' energy: -149.418 flat angles C4'-P-C4' energy: -174.134 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -196.621 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2292.380604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.380604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.706024 (E_RNA) where: Base-Base interactions energy: -1546.312 where: short stacking energy: -632.520 Base-Backbone interact. energy: 2.336 local terms energy: -752.730018 where: bonds (distance) C4'-P energy: -145.761 bonds (distance) P-C4' energy: -153.626 flat angles C4'-P-C4' energy: -153.583 flat angles P-C4'-P energy: -110.547 tors. eta vs tors. theta energy: -189.213 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2158.931621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.931621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.722987 (E_RNA) where: Base-Base interactions energy: -1481.268 where: short stacking energy: -633.597 Base-Backbone interact. energy: 5.048 local terms energy: -689.503119 where: bonds (distance) C4'-P energy: -141.468 bonds (distance) P-C4' energy: -132.292 flat angles C4'-P-C4' energy: -159.841 flat angles P-C4'-P energy: -88.310 tors. eta vs tors. theta energy: -167.593 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2121.340980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.340980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.880124 (E_RNA) where: Base-Base interactions energy: -1425.804 where: short stacking energy: -603.849 Base-Backbone interact. energy: 0.665 local terms energy: -705.740569 where: bonds (distance) C4'-P energy: -149.141 bonds (distance) P-C4' energy: -143.445 flat angles C4'-P-C4' energy: -162.201 flat angles P-C4'-P energy: -85.180 tors. eta vs tors. theta energy: -165.774 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1959.366051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.366051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.051808 (E_RNA) where: Base-Base interactions energy: -1337.307 where: short stacking energy: -553.598 Base-Backbone interact. energy: -5.985 local terms energy: -624.760167 where: bonds (distance) C4'-P energy: -133.227 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -139.965 flat angles P-C4'-P energy: -97.535 tors. eta vs tors. theta energy: -123.648 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -3051.335634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.335634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.289036 (E_RNA) where: Base-Base interactions energy: -2106.764 where: short stacking energy: -899.426 Base-Backbone interact. energy: 0.110 local terms energy: -947.635711 where: bonds (distance) C4'-P energy: -177.994 bonds (distance) P-C4' energy: -166.202 flat angles C4'-P-C4' energy: -208.206 flat angles P-C4'-P energy: -131.982 tors. eta vs tors. theta energy: -263.252 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2917.323295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.323295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.720738 (E_RNA) where: Base-Base interactions energy: -2012.433 where: short stacking energy: -872.669 Base-Backbone interact. energy: -1.655 local terms energy: -910.632825 where: bonds (distance) C4'-P energy: -163.979 bonds (distance) P-C4' energy: -152.776 flat angles C4'-P-C4' energy: -198.420 flat angles P-C4'-P energy: -119.214 tors. eta vs tors. theta energy: -276.244 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2774.260919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.260919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.491853 (E_RNA) where: Base-Base interactions energy: -1912.767 where: short stacking energy: -828.432 Base-Backbone interact. energy: -4.311 local terms energy: -860.413233 where: bonds (distance) C4'-P energy: -168.436 bonds (distance) P-C4' energy: -145.695 flat angles C4'-P-C4' energy: -175.650 flat angles P-C4'-P energy: -118.444 tors. eta vs tors. theta energy: -252.188 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2674.243937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.243937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.342093 (E_RNA) where: Base-Base interactions energy: -1836.347 where: short stacking energy: -766.107 Base-Backbone interact. energy: -1.704 local terms energy: -839.290987 where: bonds (distance) C4'-P energy: -152.487 bonds (distance) P-C4' energy: -170.442 flat angles C4'-P-C4' energy: -167.474 flat angles P-C4'-P energy: -126.243 tors. eta vs tors. theta energy: -222.645 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2550.372021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.372021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.601746 (E_RNA) where: Base-Base interactions energy: -1745.255 where: short stacking energy: -748.015 Base-Backbone interact. energy: 0.554 local terms energy: -809.900995 where: bonds (distance) C4'-P energy: -143.428 bonds (distance) P-C4' energy: -159.982 flat angles C4'-P-C4' energy: -174.973 flat angles P-C4'-P energy: -114.675 tors. eta vs tors. theta energy: -216.842 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2427.050391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.050391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.314648 (E_RNA) where: Base-Base interactions energy: -1687.744 where: short stacking energy: -685.698 Base-Backbone interact. energy: 3.447 local terms energy: -749.018142 where: bonds (distance) C4'-P energy: -140.778 bonds (distance) P-C4' energy: -130.168 flat angles C4'-P-C4' energy: -163.201 flat angles P-C4'-P energy: -123.458 tors. eta vs tors. theta energy: -191.413 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2305.071739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.071739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.658490 (E_RNA) where: Base-Base interactions energy: -1578.520 where: short stacking energy: -651.334 Base-Backbone interact. energy: 0.803 local terms energy: -731.941574 where: bonds (distance) C4'-P energy: -137.164 bonds (distance) P-C4' energy: -153.493 flat angles C4'-P-C4' energy: -167.779 flat angles P-C4'-P energy: -98.903 tors. eta vs tors. theta energy: -174.602 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2138.717662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.717662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.800029 (E_RNA) where: Base-Base interactions energy: -1449.807 where: short stacking energy: -612.861 Base-Backbone interact. energy: -1.947 local terms energy: -700.046730 where: bonds (distance) C4'-P energy: -137.050 bonds (distance) P-C4' energy: -155.032 flat angles C4'-P-C4' energy: -148.947 flat angles P-C4'-P energy: -95.175 tors. eta vs tors. theta energy: -163.842 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2109.428598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.428598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.804900 (E_RNA) where: Base-Base interactions energy: -1475.354 where: short stacking energy: -617.005 Base-Backbone interact. energy: -0.554 local terms energy: -646.896730 where: bonds (distance) C4'-P energy: -139.980 bonds (distance) P-C4' energy: -115.342 flat angles C4'-P-C4' energy: -156.978 flat angles P-C4'-P energy: -77.585 tors. eta vs tors. theta energy: -157.012 Dist. restrs. and SS energy: 13.376 (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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1941.754519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.754519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.692230 (E_RNA) where: Base-Base interactions energy: -1333.149 where: short stacking energy: -531.744 Base-Backbone interact. energy: 4.474 local terms energy: -623.017206 where: bonds (distance) C4'-P energy: -147.427 bonds (distance) P-C4' energy: -121.017 flat angles C4'-P-C4' energy: -150.248 flat angles P-C4'-P energy: -78.773 tors. eta vs tors. theta energy: -125.553 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -3067.629237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.629237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.336683 (E_RNA) where: Base-Base interactions energy: -2119.545 where: short stacking energy: -890.306 Base-Backbone interact. energy: -5.006 local terms energy: -944.785552 where: bonds (distance) C4'-P energy: -176.010 bonds (distance) P-C4' energy: -170.580 flat angles C4'-P-C4' energy: -193.557 flat angles P-C4'-P energy: -131.708 tors. eta vs tors. theta energy: -272.931 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2898.104559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.104559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.808003 (E_RNA) where: Base-Base interactions energy: -1988.709 where: short stacking energy: -866.584 Base-Backbone interact. energy: -1.888 local terms energy: -914.211151 where: bonds (distance) C4'-P energy: -152.623 bonds (distance) P-C4' energy: -164.853 flat angles C4'-P-C4' energy: -205.130 flat angles P-C4'-P energy: -118.737 tors. eta vs tors. theta energy: -272.867 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2784.315148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.315148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.119860 (E_RNA) where: Base-Base interactions energy: -1914.734 where: short stacking energy: -835.495 Base-Backbone interact. energy: 0.711 local terms energy: -873.096598 where: bonds (distance) C4'-P energy: -152.135 bonds (distance) P-C4' energy: -176.392 flat angles C4'-P-C4' energy: -194.065 flat angles P-C4'-P energy: -114.584 tors. eta vs tors. theta energy: -235.922 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: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2636.958277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.958277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.226687 (E_RNA) where: Base-Base interactions energy: -1827.790 where: short stacking energy: -745.699 Base-Backbone interact. energy: -0.969 local terms energy: -810.468355 where: bonds (distance) C4'-P energy: -151.117 bonds (distance) P-C4' energy: -152.690 flat angles C4'-P-C4' energy: -185.442 flat angles P-C4'-P energy: -108.446 tors. eta vs tors. theta energy: -212.774 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2559.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.596724 (E_RNA) where: Base-Base interactions energy: -1763.219 where: short stacking energy: -770.018 Base-Backbone interact. energy: -1.087 local terms energy: -799.290438 where: bonds (distance) C4'-P energy: -122.046 bonds (distance) P-C4' energy: -164.051 flat angles C4'-P-C4' energy: -169.409 flat angles P-C4'-P energy: -117.161 tors. eta vs tors. theta energy: -226.624 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2376.513437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.513437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.874843 (E_RNA) where: Base-Base interactions energy: -1623.268 where: short stacking energy: -701.966 Base-Backbone interact. energy: -0.412 local terms energy: -771.194768 where: bonds (distance) C4'-P energy: -131.374 bonds (distance) P-C4' energy: -155.617 flat angles C4'-P-C4' energy: -165.810 flat angles P-C4'-P energy: -120.929 tors. eta vs tors. theta energy: -197.465 Dist. restrs. and SS energy: 18.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2329.194794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.194794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.485214 (E_RNA) where: Base-Base interactions energy: -1616.858 where: short stacking energy: -667.212 Base-Backbone interact. energy: 0.514 local terms energy: -719.140515 where: bonds (distance) C4'-P energy: -137.536 bonds (distance) P-C4' energy: -149.581 flat angles C4'-P-C4' energy: -145.778 flat angles P-C4'-P energy: -101.223 tors. eta vs tors. theta energy: -185.023 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2219.966459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.966459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.378575 (E_RNA) where: Base-Base interactions energy: -1530.128 where: short stacking energy: -655.789 Base-Backbone interact. energy: 1.026 local terms energy: -697.276891 where: bonds (distance) C4'-P energy: -125.475 bonds (distance) P-C4' energy: -129.677 flat angles C4'-P-C4' energy: -159.541 flat angles P-C4'-P energy: -106.124 tors. eta vs tors. theta energy: -176.459 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -2046.553798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.553798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.275646 (E_RNA) where: Base-Base interactions energy: -1393.168 where: short stacking energy: -573.330 Base-Backbone interact. energy: 1.634 local terms energy: -662.741291 where: bonds (distance) C4'-P energy: -129.854 bonds (distance) P-C4' energy: -165.066 flat angles C4'-P-C4' energy: -129.130 flat angles P-C4'-P energy: -105.266 tors. eta vs tors. theta energy: -133.425 Dist. restrs. and SS energy: 7.722 (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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1971.920118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.920118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.324653 (E_RNA) where: Base-Base interactions energy: -1365.833 where: short stacking energy: -554.527 Base-Backbone interact. energy: -1.264 local terms energy: -618.228110 where: bonds (distance) C4'-P energy: -128.900 bonds (distance) P-C4' energy: -135.111 flat angles C4'-P-C4' energy: -145.593 flat angles P-C4'-P energy: -78.593 tors. eta vs tors. theta energy: -130.031 Dist. restrs. and SS energy: 13.405 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -3063.143835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.143835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.214153 (E_RNA) where: Base-Base interactions energy: -2128.931 where: short stacking energy: -917.578 Base-Backbone interact. energy: 2.829 local terms energy: -939.112071 where: bonds (distance) C4'-P energy: -162.782 bonds (distance) P-C4' energy: -169.677 flat angles C4'-P-C4' energy: -199.886 flat angles P-C4'-P energy: -144.029 tors. eta vs tors. theta energy: -262.737 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2896.537295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.537295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.858363 (E_RNA) where: Base-Base interactions energy: -1998.819 where: short stacking energy: -871.745 Base-Backbone interact. energy: -1.277 local terms energy: -901.762604 where: bonds (distance) C4'-P energy: -162.020 bonds (distance) P-C4' energy: -174.431 flat angles C4'-P-C4' energy: -185.494 flat angles P-C4'-P energy: -123.455 tors. eta vs tors. theta energy: -256.362 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2794.125698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.125698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.291021 (E_RNA) where: Base-Base interactions energy: -1902.901 where: short stacking energy: -838.682 Base-Backbone interact. energy: 0.725 local terms energy: -895.114320 where: bonds (distance) C4'-P energy: -151.207 bonds (distance) P-C4' energy: -166.494 flat angles C4'-P-C4' energy: -197.714 flat angles P-C4'-P energy: -126.091 tors. eta vs tors. theta energy: -253.608 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2655.609391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.609391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.445957 (E_RNA) where: Base-Base interactions energy: -1839.451 where: short stacking energy: -783.336 Base-Backbone interact. energy: -0.034 local terms energy: -819.960683 where: bonds (distance) C4'-P energy: -161.696 bonds (distance) P-C4' energy: -157.203 flat angles C4'-P-C4' energy: -181.796 flat angles P-C4'-P energy: -91.921 tors. eta vs tors. theta energy: -227.346 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2584.459595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.459595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.290071 (E_RNA) where: Base-Base interactions energy: -1753.523 where: short stacking energy: -773.923 Base-Backbone interact. energy: -4.272 local terms energy: -833.495685 where: bonds (distance) C4'-P energy: -138.383 bonds (distance) P-C4' energy: -159.570 flat angles C4'-P-C4' energy: -184.430 flat angles P-C4'-P energy: -120.686 tors. eta vs tors. theta energy: -230.427 Dist. restrs. and SS energy: 6.830 (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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2414.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.121360 (E_RNA) where: Base-Base interactions energy: -1679.802 where: short stacking energy: -737.051 Base-Backbone interact. energy: -1.079 local terms energy: -745.240296 where: bonds (distance) C4'-P energy: -143.642 bonds (distance) P-C4' energy: -139.306 flat angles C4'-P-C4' energy: -150.802 flat angles P-C4'-P energy: -103.520 tors. eta vs tors. theta energy: -207.970 Dist. restrs. and SS energy: 11.995 (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: 382 Temperature: 1.200000 Total energy: -2319.010141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.010141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.761118 (E_RNA) where: Base-Base interactions energy: -1598.486 where: short stacking energy: -646.154 Base-Backbone interact. energy: -3.364 local terms energy: -724.910624 where: bonds (distance) C4'-P energy: -152.046 bonds (distance) P-C4' energy: -151.104 flat angles C4'-P-C4' energy: -145.915 flat angles P-C4'-P energy: -100.012 tors. eta vs tors. theta energy: -175.834 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2178.819541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.819541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.462490 (E_RNA) where: Base-Base interactions energy: -1492.059 where: short stacking energy: -626.782 Base-Backbone interact. energy: 1.166 local terms energy: -692.569703 where: bonds (distance) C4'-P energy: -152.730 bonds (distance) P-C4' energy: -126.311 flat angles C4'-P-C4' energy: -157.887 flat angles P-C4'-P energy: -91.411 tors. eta vs tors. theta energy: -164.231 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2071.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.385933 (E_RNA) where: Base-Base interactions energy: -1431.568 where: short stacking energy: -584.855 Base-Backbone interact. energy: -0.474 local terms energy: -645.343656 where: bonds (distance) C4'-P energy: -133.978 bonds (distance) P-C4' energy: -128.721 flat angles C4'-P-C4' energy: -139.069 flat angles P-C4'-P energy: -96.503 tors. eta vs tors. theta energy: -147.072 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -2011.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.497786 (E_RNA) where: Base-Base interactions energy: -1407.865 where: short stacking energy: -546.940 Base-Backbone interact. energy: 2.286 local terms energy: -610.919111 where: bonds (distance) C4'-P energy: -145.865 bonds (distance) P-C4' energy: -134.300 flat angles C4'-P-C4' energy: -126.615 flat angles P-C4'-P energy: -60.239 tors. eta vs tors. theta energy: -143.899 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3048.886219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.886219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.727616 (E_RNA) where: Base-Base interactions energy: -2128.681 where: short stacking energy: -896.078 Base-Backbone interact. energy: -0.457 local terms energy: -922.589825 where: bonds (distance) C4'-P energy: -160.631 bonds (distance) P-C4' energy: -161.425 flat angles C4'-P-C4' energy: -196.029 flat angles P-C4'-P energy: -137.414 tors. eta vs tors. theta energy: -267.091 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2916.728063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.524702 (E_RNA) where: Base-Base interactions energy: -2004.557 where: short stacking energy: -854.372 Base-Backbone interact. energy: -3.534 local terms energy: -913.433294 where: bonds (distance) C4'-P energy: -163.191 bonds (distance) P-C4' energy: -168.188 flat angles C4'-P-C4' energy: -191.152 flat angles P-C4'-P energy: -124.893 tors. eta vs tors. theta energy: -266.008 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2738.388509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.388509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.193443 (E_RNA) where: Base-Base interactions energy: -1863.634 where: short stacking energy: -824.177 Base-Backbone interact. energy: -1.572 local terms energy: -875.987476 where: bonds (distance) C4'-P energy: -165.504 bonds (distance) P-C4' energy: -157.655 flat angles C4'-P-C4' energy: -178.932 flat angles P-C4'-P energy: -117.714 tors. eta vs tors. theta energy: -256.183 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2652.938064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.938064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.397587 (E_RNA) where: Base-Base interactions energy: -1802.793 where: short stacking energy: -785.071 Base-Backbone interact. energy: -1.881 local terms energy: -851.723525 where: bonds (distance) C4'-P energy: -156.207 bonds (distance) P-C4' energy: -149.302 flat angles C4'-P-C4' energy: -192.397 flat angles P-C4'-P energy: -117.382 tors. eta vs tors. theta energy: -236.436 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2563.307613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.307613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.448144 (E_RNA) where: Base-Base interactions energy: -1766.556 where: short stacking energy: -733.665 Base-Backbone interact. energy: 0.510 local terms energy: -802.402905 where: bonds (distance) C4'-P energy: -147.681 bonds (distance) P-C4' energy: -155.617 flat angles C4'-P-C4' energy: -176.803 flat angles P-C4'-P energy: -111.002 tors. eta vs tors. theta energy: -211.300 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2394.275917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.274715 (E_RNA) where: Base-Base interactions energy: -1635.804 where: short stacking energy: -693.724 Base-Backbone interact. energy: 0.053 local terms energy: -769.523905 where: bonds (distance) C4'-P energy: -157.865 bonds (distance) P-C4' energy: -145.921 flat angles C4'-P-C4' energy: -171.463 flat angles P-C4'-P energy: -87.758 tors. eta vs tors. theta energy: -206.516 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2324.370821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.370821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.652458 (E_RNA) where: Base-Base interactions energy: -1587.976 where: short stacking energy: -636.027 Base-Backbone interact. energy: -3.970 local terms energy: -742.706080 where: bonds (distance) C4'-P energy: -135.801 bonds (distance) P-C4' energy: -163.621 flat angles C4'-P-C4' energy: -173.168 flat angles P-C4'-P energy: -79.584 tors. eta vs tors. theta energy: -190.532 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2195.524661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.524661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.469568 (E_RNA) where: Base-Base interactions energy: -1524.747 where: short stacking energy: -610.181 Base-Backbone interact. energy: -0.897 local terms energy: -678.825590 where: bonds (distance) C4'-P energy: -125.772 bonds (distance) P-C4' energy: -148.245 flat angles C4'-P-C4' energy: -148.681 flat angles P-C4'-P energy: -86.264 tors. eta vs tors. theta energy: -169.864 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2093.380593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.380593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.988344 (E_RNA) where: Base-Base interactions energy: -1422.845 where: short stacking energy: -603.238 Base-Backbone interact. energy: 0.988 local terms energy: -684.131899 where: bonds (distance) C4'-P energy: -147.230 bonds (distance) P-C4' energy: -119.493 flat angles C4'-P-C4' energy: -145.576 flat angles P-C4'-P energy: -103.013 tors. eta vs tors. theta energy: -168.819 Dist. restrs. and SS energy: 12.608 (S_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: 383 Temperature: 1.350000 Total energy: -2044.302215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.302215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.644993 (E_RNA) where: Base-Base interactions energy: -1431.461 where: short stacking energy: -561.870 Base-Backbone interact. energy: -2.485 local terms energy: -617.699146 where: bonds (distance) C4'-P energy: -108.548 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -137.153 flat angles P-C4'-P energy: -102.808 tors. eta vs tors. theta energy: -143.391 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3044.269311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.303253 (E_RNA) where: Base-Base interactions energy: -2091.351 where: short stacking energy: -888.455 Base-Backbone interact. energy: -4.079 local terms energy: -950.873380 where: bonds (distance) C4'-P energy: -154.709 bonds (distance) P-C4' energy: -194.829 flat angles C4'-P-C4' energy: -195.519 flat angles P-C4'-P energy: -137.997 tors. eta vs tors. theta energy: -267.820 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2941.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.932020 (E_RNA) where: Base-Base interactions energy: -2029.877 where: short stacking energy: -886.679 Base-Backbone interact. energy: -3.857 local terms energy: -913.198380 where: bonds (distance) C4'-P energy: -154.909 bonds (distance) P-C4' energy: -172.793 flat angles C4'-P-C4' energy: -194.594 flat angles P-C4'-P energy: -138.492 tors. eta vs tors. theta energy: -252.411 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2770.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.973659 (E_RNA) where: Base-Base interactions energy: -1888.728 where: short stacking energy: -827.265 Base-Backbone interact. energy: -2.594 local terms energy: -880.651614 where: bonds (distance) C4'-P energy: -157.895 bonds (distance) P-C4' energy: -156.906 flat angles C4'-P-C4' energy: -188.312 flat angles P-C4'-P energy: -122.180 tors. eta vs tors. theta energy: -255.358 Dist. restrs. and SS energy: 1.654 (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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2681.695267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.695267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.953535 (E_RNA) where: Base-Base interactions energy: -1848.857 where: short stacking energy: -843.454 Base-Backbone interact. energy: -3.435 local terms energy: -833.660807 where: bonds (distance) C4'-P energy: -145.875 bonds (distance) P-C4' energy: -139.449 flat angles C4'-P-C4' energy: -179.502 flat angles P-C4'-P energy: -121.985 tors. eta vs tors. theta energy: -246.850 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2592.429898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.429898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.307558 (E_RNA) where: Base-Base interactions energy: -1824.950 where: short stacking energy: -763.938 Base-Backbone interact. energy: 3.185 local terms energy: -775.542442 where: bonds (distance) C4'-P energy: -137.893 bonds (distance) P-C4' energy: -129.123 flat angles C4'-P-C4' energy: -166.221 flat angles P-C4'-P energy: -125.215 tors. eta vs tors. theta energy: -217.091 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2411.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.856345 (E_RNA) where: Base-Base interactions energy: -1665.952 where: short stacking energy: -696.580 Base-Backbone interact. energy: 0.732 local terms energy: -760.636350 where: bonds (distance) C4'-P energy: -151.132 bonds (distance) P-C4' energy: -154.013 flat angles C4'-P-C4' energy: -169.290 flat angles P-C4'-P energy: -84.804 tors. eta vs tors. theta energy: -201.397 Dist. restrs. and SS energy: 13.874 (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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2302.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.433366 (E_RNA) where: Base-Base interactions energy: -1576.614 where: short stacking energy: -651.389 Base-Backbone interact. energy: -1.686 local terms energy: -735.133587 where: bonds (distance) C4'-P energy: -132.847 bonds (distance) P-C4' energy: -150.191 flat angles C4'-P-C4' energy: -165.707 flat angles P-C4'-P energy: -97.431 tors. eta vs tors. theta energy: -188.958 Dist. restrs. and SS energy: 11.011 (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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2223.186657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.186657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.235412 (E_RNA) where: Base-Base interactions energy: -1551.394 where: short stacking energy: -635.098 Base-Backbone interact. energy: 1.387 local terms energy: -679.228495 where: bonds (distance) C4'-P energy: -114.740 bonds (distance) P-C4' energy: -129.399 flat angles C4'-P-C4' energy: -172.522 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -163.310 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2090.953609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.953609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.810660 (E_RNA) where: Base-Base interactions energy: -1425.092 where: short stacking energy: -586.137 Base-Backbone interact. energy: -0.421 local terms energy: -672.297643 where: bonds (distance) C4'-P energy: -135.704 bonds (distance) P-C4' energy: -133.108 flat angles C4'-P-C4' energy: -155.713 flat angles P-C4'-P energy: -99.108 tors. eta vs tors. theta energy: -148.665 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -2008.184046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.184046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.130056 (E_RNA) where: Base-Base interactions energy: -1373.413 where: short stacking energy: -540.017 Base-Backbone interact. energy: -1.960 local terms energy: -638.757701 where: bonds (distance) C4'-P energy: -135.620 bonds (distance) P-C4' energy: -143.349 flat angles C4'-P-C4' energy: -145.474 flat angles P-C4'-P energy: -78.251 tors. eta vs tors. theta energy: -136.063 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3050.158335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.158335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.487387 (E_RNA) where: Base-Base interactions energy: -2133.967 where: short stacking energy: -911.158 Base-Backbone interact. energy: -7.142 local terms energy: -912.378621 where: bonds (distance) C4'-P energy: -162.678 bonds (distance) P-C4' energy: -173.284 flat angles C4'-P-C4' energy: -187.881 flat angles P-C4'-P energy: -127.019 tors. eta vs tors. theta energy: -261.517 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2962.491725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.491725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.761217 (E_RNA) where: Base-Base interactions energy: -2019.489 where: short stacking energy: -907.396 Base-Backbone interact. energy: 3.985 local terms energy: -952.257349 where: bonds (distance) C4'-P energy: -186.399 bonds (distance) P-C4' energy: -166.633 flat angles C4'-P-C4' energy: -200.236 flat angles P-C4'-P energy: -132.313 tors. eta vs tors. theta energy: -266.677 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2779.184047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.184047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.201038 (E_RNA) where: Base-Base interactions energy: -1910.307 where: short stacking energy: -814.165 Base-Backbone interact. energy: 0.830 local terms energy: -873.724245 where: bonds (distance) C4'-P energy: -177.445 bonds (distance) P-C4' energy: -166.463 flat angles C4'-P-C4' energy: -164.634 flat angles P-C4'-P energy: -124.139 tors. eta vs tors. theta energy: -241.043 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2685.553029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.553029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.788302 (E_RNA) where: Base-Base interactions energy: -1853.693 where: short stacking energy: -811.226 Base-Backbone interact. energy: -1.765 local terms energy: -832.330530 where: bonds (distance) C4'-P energy: -148.329 bonds (distance) P-C4' energy: -153.631 flat angles C4'-P-C4' energy: -184.181 flat angles P-C4'-P energy: -103.724 tors. eta vs tors. theta energy: -242.466 Dist. restrs. and SS energy: 2.235 (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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2572.276537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.276537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.886090 (E_RNA) where: Base-Base interactions energy: -1749.612 where: short stacking energy: -724.829 Base-Backbone interact. energy: -3.691 local terms energy: -821.582959 where: bonds (distance) C4'-P energy: -154.091 bonds (distance) P-C4' energy: -149.557 flat angles C4'-P-C4' energy: -179.727 flat angles P-C4'-P energy: -131.232 tors. eta vs tors. theta energy: -206.976 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2387.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.125850 (E_RNA) where: Base-Base interactions energy: -1636.551 where: short stacking energy: -693.369 Base-Backbone interact. energy: -2.792 local terms energy: -759.782346 where: bonds (distance) C4'-P energy: -149.162 bonds (distance) P-C4' energy: -144.980 flat angles C4'-P-C4' energy: -164.613 flat angles P-C4'-P energy: -104.067 tors. eta vs tors. theta energy: -196.960 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2310.724886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.724886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.978274 (E_RNA) where: Base-Base interactions energy: -1555.392 where: short stacking energy: -654.890 Base-Backbone interact. energy: 0.603 local terms energy: -761.189195 where: bonds (distance) C4'-P energy: -132.855 bonds (distance) P-C4' energy: -174.960 flat angles C4'-P-C4' energy: -162.306 flat angles P-C4'-P energy: -121.039 tors. eta vs tors. theta energy: -170.029 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2178.274660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.274660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.125550 (E_RNA) where: Base-Base interactions energy: -1492.464 where: short stacking energy: -625.433 Base-Backbone interact. energy: -2.443 local terms energy: -687.219432 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -141.066 flat angles C4'-P-C4' energy: -168.655 flat angles P-C4'-P energy: -84.705 tors. eta vs tors. theta energy: -167.465 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2012.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.125056 (E_RNA) where: Base-Base interactions energy: -1410.579 where: short stacking energy: -545.559 Base-Backbone interact. energy: -2.632 local terms energy: -605.914366 where: bonds (distance) C4'-P energy: -131.519 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -145.482 flat angles P-C4'-P energy: -70.066 tors. eta vs tors. theta energy: -137.388 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -2064.427641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.427641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.096890 (E_RNA) where: Base-Base interactions energy: -1425.675 where: short stacking energy: -615.768 Base-Backbone interact. energy: 0.776 local terms energy: -646.197733 where: bonds (distance) C4'-P energy: -145.826 bonds (distance) P-C4' energy: -132.040 flat angles C4'-P-C4' energy: -137.441 flat angles P-C4'-P energy: -82.258 tors. eta vs tors. theta energy: -148.633 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3084.968867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.968867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.397765 (E_RNA) where: Base-Base interactions energy: -2142.481 where: short stacking energy: -926.606 Base-Backbone interact. energy: 1.959 local terms energy: -946.875978 where: bonds (distance) C4'-P energy: -162.111 bonds (distance) P-C4' energy: -174.702 flat angles C4'-P-C4' energy: -201.954 flat angles P-C4'-P energy: -141.982 tors. eta vs tors. theta energy: -266.127 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2928.811106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.811106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.342595 (E_RNA) where: Base-Base interactions energy: -2036.166 where: short stacking energy: -909.299 Base-Backbone interact. energy: 0.269 local terms energy: -898.444832 where: bonds (distance) C4'-P energy: -158.481 bonds (distance) P-C4' energy: -172.067 flat angles C4'-P-C4' energy: -190.917 flat angles P-C4'-P energy: -121.210 tors. eta vs tors. theta energy: -255.770 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2773.125602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.304310 (E_RNA) where: Base-Base interactions energy: -1919.056 where: short stacking energy: -839.412 Base-Backbone interact. energy: -0.956 local terms energy: -855.292203 where: bonds (distance) C4'-P energy: -146.884 bonds (distance) P-C4' energy: -145.590 flat angles C4'-P-C4' energy: -189.813 flat angles P-C4'-P energy: -120.946 tors. eta vs tors. theta energy: -252.060 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2703.032615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.032615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.976214 (E_RNA) where: Base-Base interactions energy: -1849.633 where: short stacking energy: -805.660 Base-Backbone interact. energy: -1.556 local terms energy: -853.786617 where: bonds (distance) C4'-P energy: -154.189 bonds (distance) P-C4' energy: -170.508 flat angles C4'-P-C4' energy: -182.914 flat angles P-C4'-P energy: -118.643 tors. eta vs tors. theta energy: -227.533 Dist. restrs. and SS energy: 1.944 (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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2537.337630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.337630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.078963 (E_RNA) where: Base-Base interactions energy: -1709.695 where: short stacking energy: -725.641 Base-Backbone interact. energy: -1.178 local terms energy: -829.205952 where: bonds (distance) C4'-P energy: -135.276 bonds (distance) P-C4' energy: -168.929 flat angles C4'-P-C4' energy: -172.191 flat angles P-C4'-P energy: -126.796 tors. eta vs tors. theta energy: -226.013 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2353.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.149029 (E_RNA) where: Base-Base interactions energy: -1597.111 where: short stacking energy: -696.167 Base-Backbone interact. energy: 3.078 local terms energy: -772.116607 where: bonds (distance) C4'-P energy: -134.463 bonds (distance) P-C4' energy: -152.598 flat angles C4'-P-C4' energy: -177.261 flat angles P-C4'-P energy: -113.842 tors. eta vs tors. theta energy: -193.953 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2342.103663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.103663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.679043 (E_RNA) where: Base-Base interactions energy: -1622.924 where: short stacking energy: -654.475 Base-Backbone interact. energy: 1.112 local terms energy: -725.866939 where: bonds (distance) C4'-P energy: -152.365 bonds (distance) P-C4' energy: -139.554 flat angles C4'-P-C4' energy: -152.740 flat angles P-C4'-P energy: -107.437 tors. eta vs tors. theta energy: -173.771 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2184.474575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.474575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.413462 (E_RNA) where: Base-Base interactions energy: -1505.794 where: short stacking energy: -617.136 Base-Backbone interact. energy: -2.096 local terms energy: -678.523551 where: bonds (distance) C4'-P energy: -130.927 bonds (distance) P-C4' energy: -138.261 flat angles C4'-P-C4' energy: -157.395 flat angles P-C4'-P energy: -92.739 tors. eta vs tors. theta energy: -159.202 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2027.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.092000 (E_RNA) where: Base-Base interactions energy: -1388.315 where: short stacking energy: -561.190 Base-Backbone interact. energy: -2.274 local terms energy: -648.502888 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -140.189 flat angles C4'-P-C4' energy: -139.977 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -154.609 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -2012.244952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.244952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.837152 (E_RNA) where: Base-Base interactions energy: -1376.196 where: short stacking energy: -552.953 Base-Backbone interact. energy: 0.740 local terms energy: -644.380873 where: bonds (distance) C4'-P energy: -110.632 bonds (distance) P-C4' energy: -147.045 flat angles C4'-P-C4' energy: -161.161 flat angles P-C4'-P energy: -78.910 tors. eta vs tors. theta energy: -146.634 Dist. restrs. and SS energy: 7.592 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3050.849083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.262738 (E_RNA) where: Base-Base interactions energy: -2141.850 where: short stacking energy: -906.604 Base-Backbone interact. energy: 2.257 local terms energy: -912.669210 where: bonds (distance) C4'-P energy: -182.083 bonds (distance) P-C4' energy: -158.079 flat angles C4'-P-C4' energy: -181.222 flat angles P-C4'-P energy: -127.584 tors. eta vs tors. theta energy: -263.702 Dist. restrs. and SS energy: 1.414 (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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2904.832347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.832347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.988999 (E_RNA) where: Base-Base interactions energy: -1998.426 where: short stacking energy: -874.279 Base-Backbone interact. energy: -1.801 local terms energy: -909.762169 where: bonds (distance) C4'-P energy: -143.410 bonds (distance) P-C4' energy: -168.001 flat angles C4'-P-C4' energy: -201.295 flat angles P-C4'-P energy: -133.590 tors. eta vs tors. theta energy: -263.467 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2771.966962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.966962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.456644 (E_RNA) where: Base-Base interactions energy: -1891.367 where: short stacking energy: -821.615 Base-Backbone interact. energy: -2.124 local terms energy: -881.965703 where: bonds (distance) C4'-P energy: -153.892 bonds (distance) P-C4' energy: -156.138 flat angles C4'-P-C4' energy: -193.719 flat angles P-C4'-P energy: -128.743 tors. eta vs tors. theta energy: -249.473 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2699.164227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.164227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.963133 (E_RNA) where: Base-Base interactions energy: -1877.962 where: short stacking energy: -782.806 Base-Backbone interact. energy: -3.070 local terms energy: -821.931140 where: bonds (distance) C4'-P energy: -157.368 bonds (distance) P-C4' energy: -136.090 flat angles C4'-P-C4' energy: -175.899 flat angles P-C4'-P energy: -114.831 tors. eta vs tors. theta energy: -237.743 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2610.953077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.953077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.500935 (E_RNA) where: Base-Base interactions energy: -1829.356 where: short stacking energy: -773.513 Base-Backbone interact. energy: -2.194 local terms energy: -781.950870 where: bonds (distance) C4'-P energy: -141.836 bonds (distance) P-C4' energy: -122.184 flat angles C4'-P-C4' energy: -176.116 flat angles P-C4'-P energy: -115.772 tors. eta vs tors. theta energy: -226.042 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2437.525398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.525398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.907028 (E_RNA) where: Base-Base interactions energy: -1656.757 where: short stacking energy: -652.788 Base-Backbone interact. energy: -2.584 local terms energy: -781.566632 where: bonds (distance) C4'-P energy: -146.849 bonds (distance) P-C4' energy: -153.357 flat angles C4'-P-C4' energy: -172.355 flat angles P-C4'-P energy: -122.588 tors. eta vs tors. theta energy: -186.418 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2306.746329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.746329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.210115 (E_RNA) where: Base-Base interactions energy: -1561.262 where: short stacking energy: -646.739 Base-Backbone interact. energy: -2.340 local terms energy: -749.608358 where: bonds (distance) C4'-P energy: -132.091 bonds (distance) P-C4' energy: -164.014 flat angles C4'-P-C4' energy: -164.996 flat angles P-C4'-P energy: -99.489 tors. eta vs tors. theta energy: -189.017 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2240.050142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.050142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.504502 (E_RNA) where: Base-Base interactions energy: -1512.729 where: short stacking energy: -633.117 Base-Backbone interact. energy: 2.657 local terms energy: -735.432944 where: bonds (distance) C4'-P energy: -133.313 bonds (distance) P-C4' energy: -149.065 flat angles C4'-P-C4' energy: -172.785 flat angles P-C4'-P energy: -105.007 tors. eta vs tors. theta energy: -175.263 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2052.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.057123 (E_RNA) where: Base-Base interactions energy: -1398.463 where: short stacking energy: -578.312 Base-Backbone interact. energy: 3.241 local terms energy: -666.834309 where: bonds (distance) C4'-P energy: -130.516 bonds (distance) P-C4' energy: -122.864 flat angles C4'-P-C4' energy: -162.415 flat angles P-C4'-P energy: -101.759 tors. eta vs tors. theta energy: -149.280 Dist. restrs. and SS energy: 9.340 (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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1977.074676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.074676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.636209 (E_RNA) where: Base-Base interactions energy: -1367.356 where: short stacking energy: -538.056 Base-Backbone interact. energy: -0.922 local terms energy: -619.358646 where: bonds (distance) C4'-P energy: -142.613 bonds (distance) P-C4' energy: -127.513 flat angles C4'-P-C4' energy: -136.579 flat angles P-C4'-P energy: -86.095 tors. eta vs tors. theta energy: -126.559 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -3006.238577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.238577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.624253 (E_RNA) where: Base-Base interactions energy: -2085.896 where: short stacking energy: -878.832 Base-Backbone interact. energy: -2.793 local terms energy: -919.935402 where: bonds (distance) C4'-P energy: -168.553 bonds (distance) P-C4' energy: -167.561 flat angles C4'-P-C4' energy: -194.410 flat angles P-C4'-P energy: -127.865 tors. eta vs tors. theta energy: -261.546 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2914.443477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.443477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.761777 (E_RNA) where: Base-Base interactions energy: -1995.529 where: short stacking energy: -883.303 Base-Backbone interact. energy: -2.933 local terms energy: -924.299957 where: bonds (distance) C4'-P energy: -164.528 bonds (distance) P-C4' energy: -162.293 flat angles C4'-P-C4' energy: -191.303 flat angles P-C4'-P energy: -132.207 tors. eta vs tors. theta energy: -273.968 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2769.884699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.884699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.507189 (E_RNA) where: Base-Base interactions energy: -1895.329 where: short stacking energy: -851.004 Base-Backbone interact. energy: -0.031 local terms energy: -876.147945 where: bonds (distance) C4'-P energy: -158.533 bonds (distance) P-C4' energy: -141.984 flat angles C4'-P-C4' energy: -188.929 flat angles P-C4'-P energy: -130.255 tors. eta vs tors. theta energy: -256.448 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2689.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.125220 (E_RNA) where: Base-Base interactions energy: -1833.000 where: short stacking energy: -805.422 Base-Backbone interact. energy: -1.283 local terms energy: -857.842429 where: bonds (distance) C4'-P energy: -168.707 bonds (distance) P-C4' energy: -144.155 flat angles C4'-P-C4' energy: -179.758 flat angles P-C4'-P energy: -115.296 tors. eta vs tors. theta energy: -249.925 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2553.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.833690 (E_RNA) where: Base-Base interactions energy: -1754.250 where: short stacking energy: -754.537 Base-Backbone interact. energy: -4.866 local terms energy: -797.718136 where: bonds (distance) C4'-P energy: -159.991 bonds (distance) P-C4' energy: -141.554 flat angles C4'-P-C4' energy: -160.155 flat angles P-C4'-P energy: -112.978 tors. eta vs tors. theta energy: -223.040 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2386.398596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.398596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.588662 (E_RNA) where: Base-Base interactions energy: -1641.558 where: short stacking energy: -687.995 Base-Backbone interact. energy: 0.523 local terms energy: -755.554035 where: bonds (distance) C4'-P energy: -124.906 bonds (distance) P-C4' energy: -142.650 flat angles C4'-P-C4' energy: -175.002 flat angles P-C4'-P energy: -119.250 tors. eta vs tors. theta energy: -193.746 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2249.118898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.118898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.232126 (E_RNA) where: Base-Base interactions energy: -1547.576 where: short stacking energy: -659.148 Base-Backbone interact. energy: -2.893 local terms energy: -705.762690 where: bonds (distance) C4'-P energy: -141.780 bonds (distance) P-C4' energy: -124.537 flat angles C4'-P-C4' energy: -172.901 flat angles P-C4'-P energy: -84.802 tors. eta vs tors. theta energy: -181.742 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2188.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.513940 (E_RNA) where: Base-Base interactions energy: -1492.823 where: short stacking energy: -635.758 Base-Backbone interact. energy: -0.412 local terms energy: -705.279016 where: bonds (distance) C4'-P energy: -139.762 bonds (distance) P-C4' energy: -150.752 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -96.099 tors. eta vs tors. theta energy: -174.601 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2048.028737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.028737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.201378 (E_RNA) where: Base-Base interactions energy: -1440.556 where: short stacking energy: -589.306 Base-Backbone interact. energy: 0.073 local terms energy: -617.718006 where: bonds (distance) C4'-P energy: -101.450 bonds (distance) P-C4' energy: -149.639 flat angles C4'-P-C4' energy: -145.946 flat angles P-C4'-P energy: -73.448 tors. eta vs tors. theta energy: -147.235 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2046.769101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.955683 (E_RNA) where: Base-Base interactions energy: -1415.270 where: short stacking energy: -584.709 Base-Backbone interact. energy: 2.332 local terms energy: -640.017849 where: bonds (distance) C4'-P energy: -140.061 bonds (distance) P-C4' energy: -101.938 flat angles C4'-P-C4' energy: -160.260 flat angles P-C4'-P energy: -92.945 tors. eta vs tors. theta energy: -144.815 Dist. restrs. and SS energy: 6.187 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3054.410265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.410265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.236391 (E_RNA) where: Base-Base interactions energy: -2126.292 where: short stacking energy: -904.488 Base-Backbone interact. energy: -7.379 local terms energy: -922.565684 where: bonds (distance) C4'-P energy: -167.493 bonds (distance) P-C4' energy: -170.684 flat angles C4'-P-C4' energy: -199.462 flat angles P-C4'-P energy: -125.588 tors. eta vs tors. theta energy: -259.339 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2930.573034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.573034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.008526 (E_RNA) where: Base-Base interactions energy: -2004.246 where: short stacking energy: -870.964 Base-Backbone interact. energy: -2.506 local terms energy: -929.255722 where: bonds (distance) C4'-P energy: -183.353 bonds (distance) P-C4' energy: -176.553 flat angles C4'-P-C4' energy: -188.527 flat angles P-C4'-P energy: -123.732 tors. eta vs tors. theta energy: -257.091 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2785.555903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.555903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.920427 (E_RNA) where: Base-Base interactions energy: -1903.115 where: short stacking energy: -819.452 Base-Backbone interact. energy: -0.669 local terms energy: -885.136649 where: bonds (distance) C4'-P energy: -149.620 bonds (distance) P-C4' energy: -167.160 flat angles C4'-P-C4' energy: -184.379 flat angles P-C4'-P energy: -121.851 tors. eta vs tors. theta energy: -262.127 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2718.147613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.147613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.008879 (E_RNA) where: Base-Base interactions energy: -1845.454 where: short stacking energy: -820.241 Base-Backbone interact. energy: 0.507 local terms energy: -880.062560 where: bonds (distance) C4'-P energy: -155.157 bonds (distance) P-C4' energy: -157.930 flat angles C4'-P-C4' energy: -184.639 flat angles P-C4'-P energy: -138.167 tors. eta vs tors. theta energy: -244.170 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2536.951810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.951810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.224198 (E_RNA) where: Base-Base interactions energy: -1746.357 where: short stacking energy: -765.091 Base-Backbone interact. energy: 1.905 local terms energy: -795.772697 where: bonds (distance) C4'-P energy: -136.597 bonds (distance) P-C4' energy: -153.500 flat angles C4'-P-C4' energy: -187.654 flat angles P-C4'-P energy: -104.110 tors. eta vs tors. theta energy: -213.911 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2427.941280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.941280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.443758 (E_RNA) where: Base-Base interactions energy: -1684.326 where: short stacking energy: -741.778 Base-Backbone interact. energy: -0.182 local terms energy: -756.935788 where: bonds (distance) C4'-P energy: -149.280 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -156.780 flat angles P-C4'-P energy: -106.968 tors. eta vs tors. theta energy: -205.005 Dist. restrs. and SS energy: 13.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2281.147752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.147752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.124357 (E_RNA) where: Base-Base interactions energy: -1559.895 where: short stacking energy: -682.161 Base-Backbone interact. energy: 0.241 local terms energy: -726.469893 where: bonds (distance) C4'-P energy: -146.150 bonds (distance) P-C4' energy: -136.950 flat angles C4'-P-C4' energy: -177.713 flat angles P-C4'-P energy: -86.392 tors. eta vs tors. theta energy: -179.264 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2154.661505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.661505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.355661 (E_RNA) where: Base-Base interactions energy: -1487.520 where: short stacking energy: -621.916 Base-Backbone interact. energy: 1.858 local terms energy: -679.693610 where: bonds (distance) C4'-P energy: -126.287 bonds (distance) P-C4' energy: -131.822 flat angles C4'-P-C4' energy: -151.066 flat angles P-C4'-P energy: -107.931 tors. eta vs tors. theta energy: -162.587 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2132.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.502995 (E_RNA) where: Base-Base interactions energy: -1488.462 where: short stacking energy: -623.244 Base-Backbone interact. energy: -3.932 local terms energy: -645.108795 where: bonds (distance) C4'-P energy: -139.244 bonds (distance) P-C4' energy: -127.700 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -156.108 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1998.353065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.353065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.066076 (E_RNA) where: Base-Base interactions energy: -1374.249 where: short stacking energy: -581.816 Base-Backbone interact. energy: 10.827 local terms energy: -646.644090 where: bonds (distance) C4'-P energy: -128.895 bonds (distance) P-C4' energy: -135.451 flat angles C4'-P-C4' energy: -144.349 flat angles P-C4'-P energy: -81.968 tors. eta vs tors. theta energy: -155.982 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -3031.246649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.246649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.732790 (E_RNA) where: Base-Base interactions energy: -2116.880 where: short stacking energy: -904.914 Base-Backbone interact. energy: -6.354 local terms energy: -909.498578 where: bonds (distance) C4'-P energy: -170.411 bonds (distance) P-C4' energy: -162.549 flat angles C4'-P-C4' energy: -185.637 flat angles P-C4'-P energy: -128.952 tors. eta vs tors. theta energy: -261.950 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2907.063851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.063851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.978175 (E_RNA) where: Base-Base interactions energy: -2002.000 where: short stacking energy: -865.506 Base-Backbone interact. energy: -2.621 local terms energy: -907.356934 where: bonds (distance) C4'-P energy: -175.655 bonds (distance) P-C4' energy: -162.930 flat angles C4'-P-C4' energy: -192.182 flat angles P-C4'-P energy: -110.671 tors. eta vs tors. theta energy: -265.919 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2802.976779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.976779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.327796 (E_RNA) where: Base-Base interactions energy: -1888.980 where: short stacking energy: -854.438 Base-Backbone interact. energy: -2.498 local terms energy: -916.849404 where: bonds (distance) C4'-P energy: -162.892 bonds (distance) P-C4' energy: -167.793 flat angles C4'-P-C4' energy: -193.115 flat angles P-C4'-P energy: -123.247 tors. eta vs tors. theta energy: -269.802 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2711.963812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.963812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.192242 (E_RNA) where: Base-Base interactions energy: -1860.782 where: short stacking energy: -821.942 Base-Backbone interact. energy: 2.654 local terms energy: -857.064429 where: bonds (distance) C4'-P energy: -151.894 bonds (distance) P-C4' energy: -160.451 flat angles C4'-P-C4' energy: -178.996 flat angles P-C4'-P energy: -122.423 tors. eta vs tors. theta energy: -243.300 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2547.547112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.547112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.496265 (E_RNA) where: Base-Base interactions energy: -1734.758 where: short stacking energy: -730.419 Base-Backbone interact. energy: 0.562 local terms energy: -815.300778 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -156.573 flat angles C4'-P-C4' energy: -180.980 flat angles P-C4'-P energy: -131.090 tors. eta vs tors. theta energy: -216.049 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2378.836875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.836875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.831375 (E_RNA) where: Base-Base interactions energy: -1636.290 where: short stacking energy: -679.334 Base-Backbone interact. energy: 0.117 local terms energy: -750.657656 where: bonds (distance) C4'-P energy: -148.468 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -186.067 flat angles P-C4'-P energy: -105.447 tors. eta vs tors. theta energy: -186.818 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2295.502125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.502125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.588063 (E_RNA) where: Base-Base interactions energy: -1566.813 where: short stacking energy: -682.328 Base-Backbone interact. energy: -2.221 local terms energy: -731.554486 where: bonds (distance) C4'-P energy: -146.436 bonds (distance) P-C4' energy: -149.443 flat angles C4'-P-C4' energy: -164.600 flat angles P-C4'-P energy: -94.030 tors. eta vs tors. theta energy: -177.046 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2139.987050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.987050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.850845 (E_RNA) where: Base-Base interactions energy: -1475.339 where: short stacking energy: -618.708 Base-Backbone interact. energy: 1.132 local terms energy: -672.643525 where: bonds (distance) C4'-P energy: -135.413 bonds (distance) P-C4' energy: -138.645 flat angles C4'-P-C4' energy: -143.632 flat angles P-C4'-P energy: -96.496 tors. eta vs tors. theta energy: -158.457 Dist. restrs. and SS energy: 6.864 (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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2079.925471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.925471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.209407 (E_RNA) where: Base-Base interactions energy: -1417.533 where: short stacking energy: -597.182 Base-Backbone interact. energy: -0.248 local terms energy: -669.428823 where: bonds (distance) C4'-P energy: -115.319 bonds (distance) P-C4' energy: -140.527 flat angles C4'-P-C4' energy: -140.394 flat angles P-C4'-P energy: -111.610 tors. eta vs tors. theta energy: -161.579 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1967.641847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.641847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.617379 (E_RNA) where: Base-Base interactions energy: -1336.369 where: short stacking energy: -534.249 Base-Backbone interact. energy: 5.081 local terms energy: -644.329823 where: bonds (distance) C4'-P energy: -131.646 bonds (distance) P-C4' energy: -133.980 flat angles C4'-P-C4' energy: -147.284 flat angles P-C4'-P energy: -91.398 tors. eta vs tors. theta energy: -140.022 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -3054.887894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.887894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.533696 (E_RNA) where: Base-Base interactions energy: -2112.125 where: short stacking energy: -892.793 Base-Backbone interact. energy: -5.087 local terms energy: -939.322203 where: bonds (distance) C4'-P energy: -162.428 bonds (distance) P-C4' energy: -172.883 flat angles C4'-P-C4' energy: -196.319 flat angles P-C4'-P energy: -134.501 tors. eta vs tors. theta energy: -273.192 Dist. restrs. and SS energy: 1.646 (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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2911.223283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.223283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.653757 (E_RNA) where: Base-Base interactions energy: -2001.227 where: short stacking energy: -895.564 Base-Backbone interact. energy: -2.788 local terms energy: -914.638620 where: bonds (distance) C4'-P energy: -157.123 bonds (distance) P-C4' energy: -170.093 flat angles C4'-P-C4' energy: -194.588 flat angles P-C4'-P energy: -129.358 tors. eta vs tors. theta energy: -263.477 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2759.563071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.003919 (E_RNA) where: Base-Base interactions energy: -1879.249 where: short stacking energy: -809.942 Base-Backbone interact. energy: -3.816 local terms energy: -878.939412 where: bonds (distance) C4'-P energy: -154.452 bonds (distance) P-C4' energy: -158.601 flat angles C4'-P-C4' energy: -181.858 flat angles P-C4'-P energy: -124.745 tors. eta vs tors. theta energy: -259.283 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2710.156663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.156663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.999708 (E_RNA) where: Base-Base interactions energy: -1847.897 where: short stacking energy: -783.541 Base-Backbone interact. energy: -1.111 local terms energy: -866.991758 where: bonds (distance) C4'-P energy: -158.612 bonds (distance) P-C4' energy: -151.280 flat angles C4'-P-C4' energy: -190.087 flat angles P-C4'-P energy: -128.349 tors. eta vs tors. theta energy: -238.665 Dist. restrs. and SS energy: 5.843 (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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2585.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.764995 (E_RNA) where: Base-Base interactions energy: -1782.387 where: short stacking energy: -751.547 Base-Backbone interact. energy: -1.626 local terms energy: -805.751836 where: bonds (distance) C4'-P energy: -133.242 bonds (distance) P-C4' energy: -156.436 flat angles C4'-P-C4' energy: -177.712 flat angles P-C4'-P energy: -103.742 tors. eta vs tors. theta energy: -234.619 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2445.574581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.503457 (E_RNA) where: Base-Base interactions energy: -1685.905 where: short stacking energy: -693.678 Base-Backbone interact. energy: -0.168 local terms energy: -763.430005 where: bonds (distance) C4'-P energy: -129.961 bonds (distance) P-C4' energy: -159.893 flat angles C4'-P-C4' energy: -168.007 flat angles P-C4'-P energy: -91.201 tors. eta vs tors. theta energy: -214.367 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2282.838980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.838980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.758908 (E_RNA) where: Base-Base interactions energy: -1574.252 where: short stacking energy: -670.610 Base-Backbone interact. energy: 1.291 local terms energy: -717.798315 where: bonds (distance) C4'-P energy: -137.266 bonds (distance) P-C4' energy: -159.900 flat angles C4'-P-C4' energy: -138.013 flat angles P-C4'-P energy: -90.519 tors. eta vs tors. theta energy: -192.100 Dist. restrs. and SS energy: 7.920 (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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2204.128513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.128513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.635384 (E_RNA) where: Base-Base interactions energy: -1481.070 where: short stacking energy: -615.458 Base-Backbone interact. energy: -1.748 local terms energy: -726.817786 where: bonds (distance) C4'-P energy: -150.033 bonds (distance) P-C4' energy: -149.889 flat angles C4'-P-C4' energy: -162.757 flat angles P-C4'-P energy: -100.519 tors. eta vs tors. theta energy: -163.620 Dist. restrs. and SS energy: 5.507 (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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2106.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.008389 (E_RNA) where: Base-Base interactions energy: -1439.161 where: short stacking energy: -565.428 Base-Backbone interact. energy: -3.051 local terms energy: -669.796849 where: bonds (distance) C4'-P energy: -131.052 bonds (distance) P-C4' energy: -148.950 flat angles C4'-P-C4' energy: -154.538 flat angles P-C4'-P energy: -84.618 tors. eta vs tors. theta energy: -150.639 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -2022.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.548489 (E_RNA) where: Base-Base interactions energy: -1395.162 where: short stacking energy: -559.469 Base-Backbone interact. energy: 0.554 local terms energy: -640.939991 where: bonds (distance) C4'-P energy: -136.897 bonds (distance) P-C4' energy: -128.459 flat angles C4'-P-C4' energy: -146.259 flat angles P-C4'-P energy: -102.087 tors. eta vs tors. theta energy: -127.237 Dist. restrs. and SS energy: 12.746 (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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -3063.390973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.390973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.536265 (E_RNA) where: Base-Base interactions energy: -2127.246 where: short stacking energy: -892.080 Base-Backbone interact. energy: 2.896 local terms energy: -941.186704 where: bonds (distance) C4'-P energy: -158.345 bonds (distance) P-C4' energy: -184.884 flat angles C4'-P-C4' energy: -193.851 flat angles P-C4'-P energy: -132.847 tors. eta vs tors. theta energy: -271.260 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2940.028747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.028747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.803319 (E_RNA) where: Base-Base interactions energy: -2015.781 where: short stacking energy: -895.649 Base-Backbone interact. energy: -0.596 local terms energy: -928.426179 where: bonds (distance) C4'-P energy: -152.748 bonds (distance) P-C4' energy: -160.764 flat angles C4'-P-C4' energy: -202.014 flat angles P-C4'-P energy: -138.829 tors. eta vs tors. theta energy: -274.072 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2776.258517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.258517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.473196 (E_RNA) where: Base-Base interactions energy: -1911.282 where: short stacking energy: -834.333 Base-Backbone interact. energy: -4.251 local terms energy: -863.940184 where: bonds (distance) C4'-P energy: -158.181 bonds (distance) P-C4' energy: -159.785 flat angles C4'-P-C4' energy: -178.003 flat angles P-C4'-P energy: -124.629 tors. eta vs tors. theta energy: -243.342 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2688.902795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.902795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.277007 (E_RNA) where: Base-Base interactions energy: -1838.827 where: short stacking energy: -793.614 Base-Backbone interact. energy: -0.048 local terms energy: -856.401601 where: bonds (distance) C4'-P energy: -156.592 bonds (distance) P-C4' energy: -161.868 flat angles C4'-P-C4' energy: -181.559 flat angles P-C4'-P energy: -120.921 tors. eta vs tors. theta energy: -235.462 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2538.282416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.282416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.249583 (E_RNA) where: Base-Base interactions energy: -1734.691 where: short stacking energy: -759.197 Base-Backbone interact. energy: -0.136 local terms energy: -805.422688 where: bonds (distance) C4'-P energy: -147.936 bonds (distance) P-C4' energy: -154.274 flat angles C4'-P-C4' energy: -161.631 flat angles P-C4'-P energy: -117.044 tors. eta vs tors. theta energy: -224.537 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2445.736453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.736453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.904710 (E_RNA) where: Base-Base interactions energy: -1692.638 where: short stacking energy: -693.732 Base-Backbone interact. energy: -2.685 local terms energy: -754.580968 where: bonds (distance) C4'-P energy: -132.916 bonds (distance) P-C4' energy: -140.000 flat angles C4'-P-C4' energy: -171.734 flat angles P-C4'-P energy: -112.949 tors. eta vs tors. theta energy: -196.982 Dist. restrs. and SS energy: 4.168 (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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2299.479699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.479699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.369367 (E_RNA) where: Base-Base interactions energy: -1608.915 where: short stacking energy: -667.578 Base-Backbone interact. energy: -0.344 local terms energy: -694.110361 where: bonds (distance) C4'-P energy: -143.579 bonds (distance) P-C4' energy: -130.242 flat angles C4'-P-C4' energy: -147.913 flat angles P-C4'-P energy: -99.609 tors. eta vs tors. theta energy: -172.767 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2167.079082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.079082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.640955 (E_RNA) where: Base-Base interactions energy: -1497.908 where: short stacking energy: -622.876 Base-Backbone interact. energy: 2.701 local terms energy: -677.433737 where: bonds (distance) C4'-P energy: -138.029 bonds (distance) P-C4' energy: -130.958 flat angles C4'-P-C4' energy: -154.325 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -162.288 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2158.024279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.024279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.263377 (E_RNA) where: Base-Base interactions energy: -1502.905 where: short stacking energy: -611.718 Base-Backbone interact. energy: 1.778 local terms energy: -663.136575 where: bonds (distance) C4'-P energy: -126.769 bonds (distance) P-C4' energy: -127.530 flat angles C4'-P-C4' energy: -153.762 flat angles P-C4'-P energy: -84.125 tors. eta vs tors. theta energy: -170.951 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2015.349553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.349553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.132296 (E_RNA) where: Base-Base interactions energy: -1387.587 where: short stacking energy: -570.863 Base-Backbone interact. energy: -1.063 local terms energy: -637.481953 where: bonds (distance) C4'-P energy: -131.807 bonds (distance) P-C4' energy: -135.180 flat angles C4'-P-C4' energy: -126.192 flat angles P-C4'-P energy: -95.241 tors. eta vs tors. theta energy: -149.062 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3039.147525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.147525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.149348 (E_RNA) where: Base-Base interactions energy: -2104.952 where: short stacking energy: -908.873 Base-Backbone interact. energy: -2.553 local terms energy: -934.644321 where: bonds (distance) C4'-P energy: -179.359 bonds (distance) P-C4' energy: -171.803 flat angles C4'-P-C4' energy: -199.641 flat angles P-C4'-P energy: -121.420 tors. eta vs tors. theta energy: -262.422 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2966.305345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.305345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.460987 (E_RNA) where: Base-Base interactions energy: -2058.093 where: short stacking energy: -922.650 Base-Backbone interact. energy: -2.543 local terms energy: -912.824702 where: bonds (distance) C4'-P energy: -163.046 bonds (distance) P-C4' energy: -154.421 flat angles C4'-P-C4' energy: -195.052 flat angles P-C4'-P energy: -129.966 tors. eta vs tors. theta energy: -270.339 Dist. restrs. and SS energy: 7.156 (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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2769.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.075501 (E_RNA) where: Base-Base interactions energy: -1873.109 where: short stacking energy: -851.577 Base-Backbone interact. energy: -2.854 local terms energy: -896.112646 where: bonds (distance) C4'-P energy: -156.217 bonds (distance) P-C4' energy: -163.069 flat angles C4'-P-C4' energy: -208.833 flat angles P-C4'-P energy: -122.259 tors. eta vs tors. theta energy: -245.734 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2641.377379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.377379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.092598 (E_RNA) where: Base-Base interactions energy: -1801.862 where: short stacking energy: -761.156 Base-Backbone interact. energy: -0.491 local terms energy: -844.739307 where: bonds (distance) C4'-P energy: -157.078 bonds (distance) P-C4' energy: -157.596 flat angles C4'-P-C4' energy: -172.531 flat angles P-C4'-P energy: -118.425 tors. eta vs tors. theta energy: -239.108 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: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2548.425982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.425982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.020107 (E_RNA) where: Base-Base interactions energy: -1736.930 where: short stacking energy: -750.948 Base-Backbone interact. energy: -2.596 local terms energy: -813.493400 where: bonds (distance) C4'-P energy: -164.636 bonds (distance) P-C4' energy: -158.290 flat angles C4'-P-C4' energy: -153.593 flat angles P-C4'-P energy: -122.220 tors. eta vs tors. theta energy: -214.754 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2433.876399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.876399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.332732 (E_RNA) where: Base-Base interactions energy: -1669.877 where: short stacking energy: -708.858 Base-Backbone interact. energy: -0.831 local terms energy: -766.623776 where: bonds (distance) C4'-P energy: -146.519 bonds (distance) P-C4' energy: -153.725 flat angles C4'-P-C4' energy: -163.356 flat angles P-C4'-P energy: -112.199 tors. eta vs tors. theta energy: -190.826 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2289.870332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.870332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.255166 (E_RNA) where: Base-Base interactions energy: -1555.631 where: short stacking energy: -669.396 Base-Backbone interact. energy: -2.690 local terms energy: -737.934170 where: bonds (distance) C4'-P energy: -146.389 bonds (distance) P-C4' energy: -164.060 flat angles C4'-P-C4' energy: -140.927 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -178.865 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2247.975599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.975599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.469598 (E_RNA) where: Base-Base interactions energy: -1508.736 where: short stacking energy: -634.238 Base-Backbone interact. energy: -1.134 local terms energy: -746.599307 where: bonds (distance) C4'-P energy: -138.574 bonds (distance) P-C4' energy: -158.905 flat angles C4'-P-C4' energy: -139.998 flat angles P-C4'-P energy: -130.978 tors. eta vs tors. theta energy: -178.144 Dist. restrs. and SS energy: 8.494 (S_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: 393 Temperature: 1.300000 Total energy: -2090.000629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.000629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.854392 (E_RNA) where: Base-Base interactions energy: -1459.167 where: short stacking energy: -613.780 Base-Backbone interact. energy: 0.743 local terms energy: -639.430580 where: bonds (distance) C4'-P energy: -134.818 bonds (distance) P-C4' energy: -136.443 flat angles C4'-P-C4' energy: -133.924 flat angles P-C4'-P energy: -80.072 tors. eta vs tors. theta energy: -154.174 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2023.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.016264 (E_RNA) where: Base-Base interactions energy: -1406.624 where: short stacking energy: -576.431 Base-Backbone interact. energy: 0.200 local terms energy: -622.592806 where: bonds (distance) C4'-P energy: -116.115 bonds (distance) P-C4' energy: -132.984 flat angles C4'-P-C4' energy: -143.339 flat angles P-C4'-P energy: -92.340 tors. eta vs tors. theta energy: -137.815 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3032.613126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.613126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.073251 (E_RNA) where: Base-Base interactions energy: -2111.160 where: short stacking energy: -898.054 Base-Backbone interact. energy: 0.351 local terms energy: -925.263799 where: bonds (distance) C4'-P energy: -165.693 bonds (distance) P-C4' energy: -170.432 flat angles C4'-P-C4' energy: -187.185 flat angles P-C4'-P energy: -142.715 tors. eta vs tors. theta energy: -259.240 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2942.389875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.389875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.443911 (E_RNA) where: Base-Base interactions energy: -2033.274 where: short stacking energy: -881.374 Base-Backbone interact. energy: -4.360 local terms energy: -910.810724 where: bonds (distance) C4'-P energy: -160.538 bonds (distance) P-C4' energy: -165.253 flat angles C4'-P-C4' energy: -201.163 flat angles P-C4'-P energy: -120.975 tors. eta vs tors. theta energy: -262.881 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2751.181310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.181310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.102150 (E_RNA) where: Base-Base interactions energy: -1841.157 where: short stacking energy: -812.847 Base-Backbone interact. energy: -3.146 local terms energy: -910.799192 where: bonds (distance) C4'-P energy: -172.010 bonds (distance) P-C4' energy: -173.465 flat angles C4'-P-C4' energy: -197.651 flat angles P-C4'-P energy: -126.161 tors. eta vs tors. theta energy: -241.513 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2665.580505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.580505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.436107 (E_RNA) where: Base-Base interactions energy: -1842.199 where: short stacking energy: -737.982 Base-Backbone interact. energy: -4.014 local terms energy: -829.222883 where: bonds (distance) C4'-P energy: -145.338 bonds (distance) P-C4' energy: -160.463 flat angles C4'-P-C4' energy: -175.534 flat angles P-C4'-P energy: -123.865 tors. eta vs tors. theta energy: -224.022 Dist. restrs. and SS energy: 9.856 (S_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: 394 Temperature: 1.100000 Total energy: -2541.070353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.070353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.608526 (E_RNA) where: Base-Base interactions energy: -1753.306 where: short stacking energy: -743.327 Base-Backbone interact. energy: 0.521 local terms energy: -790.823298 where: bonds (distance) C4'-P energy: -142.709 bonds (distance) P-C4' energy: -153.665 flat angles C4'-P-C4' energy: -174.457 flat angles P-C4'-P energy: -117.125 tors. eta vs tors. theta energy: -202.867 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2450.142008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.142008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.988798 (E_RNA) where: Base-Base interactions energy: -1694.540 where: short stacking energy: -708.744 Base-Backbone interact. energy: -1.637 local terms energy: -759.811745 where: bonds (distance) C4'-P energy: -146.182 bonds (distance) P-C4' energy: -134.755 flat angles C4'-P-C4' energy: -165.792 flat angles P-C4'-P energy: -102.685 tors. eta vs tors. theta energy: -210.397 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2277.389806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.389806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.556885 (E_RNA) where: Base-Base interactions energy: -1544.873 where: short stacking energy: -659.916 Base-Backbone interact. energy: -0.012 local terms energy: -737.671797 where: bonds (distance) C4'-P energy: -131.655 bonds (distance) P-C4' energy: -159.344 flat angles C4'-P-C4' energy: -164.553 flat angles P-C4'-P energy: -112.146 tors. eta vs tors. theta energy: -169.974 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2232.893379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.893379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.613605 (E_RNA) where: Base-Base interactions energy: -1539.195 where: short stacking energy: -619.299 Base-Backbone interact. energy: -1.546 local terms energy: -697.873050 where: bonds (distance) C4'-P energy: -141.001 bonds (distance) P-C4' energy: -118.821 flat angles C4'-P-C4' energy: -160.386 flat angles P-C4'-P energy: -106.639 tors. eta vs tors. theta energy: -171.027 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2104.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.086996 (E_RNA) where: Base-Base interactions energy: -1459.622 where: short stacking energy: -606.392 Base-Backbone interact. energy: -2.371 local terms energy: -651.094349 where: bonds (distance) C4'-P energy: -101.509 bonds (distance) P-C4' energy: -139.878 flat angles C4'-P-C4' energy: -154.600 flat angles P-C4'-P energy: -91.781 tors. eta vs tors. theta energy: -163.327 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1932.041366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.041366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.147540 (E_RNA) where: Base-Base interactions energy: -1318.140 where: short stacking energy: -528.212 Base-Backbone interact. energy: 5.979 local terms energy: -632.986645 where: bonds (distance) C4'-P energy: -125.742 bonds (distance) P-C4' energy: -146.909 flat angles C4'-P-C4' energy: -132.482 flat angles P-C4'-P energy: -81.366 tors. eta vs tors. theta energy: -146.488 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3030.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.183334 (E_RNA) where: Base-Base interactions energy: -2087.022 where: short stacking energy: -882.649 Base-Backbone interact. energy: 6.566 local terms energy: -952.728097 where: bonds (distance) C4'-P energy: -169.214 bonds (distance) P-C4' energy: -178.601 flat angles C4'-P-C4' energy: -197.778 flat angles P-C4'-P energy: -138.904 tors. eta vs tors. theta energy: -268.232 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2938.767392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.808157 (E_RNA) where: Base-Base interactions energy: -2015.364 where: short stacking energy: -871.148 Base-Backbone interact. energy: 2.755 local terms energy: -933.198485 where: bonds (distance) C4'-P energy: -171.208 bonds (distance) P-C4' energy: -180.830 flat angles C4'-P-C4' energy: -197.721 flat angles P-C4'-P energy: -119.656 tors. eta vs tors. theta energy: -263.784 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2747.638249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.638249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.909562 (E_RNA) where: Base-Base interactions energy: -1892.821 where: short stacking energy: -831.706 Base-Backbone interact. energy: 1.794 local terms energy: -859.882569 where: bonds (distance) C4'-P energy: -163.227 bonds (distance) P-C4' energy: -154.461 flat angles C4'-P-C4' energy: -190.159 flat angles P-C4'-P energy: -116.911 tors. eta vs tors. theta energy: -235.125 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2690.178837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.178837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.296411 (E_RNA) where: Base-Base interactions energy: -1856.559 where: short stacking energy: -791.768 Base-Backbone interact. energy: -1.925 local terms energy: -838.812099 where: bonds (distance) C4'-P energy: -163.444 bonds (distance) P-C4' energy: -149.219 flat angles C4'-P-C4' energy: -193.464 flat angles P-C4'-P energy: -115.479 tors. eta vs tors. theta energy: -217.206 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2559.849111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.849111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.337863 (E_RNA) where: Base-Base interactions energy: -1804.447 where: short stacking energy: -781.897 Base-Backbone interact. energy: -0.694 local terms energy: -757.197115 where: bonds (distance) C4'-P energy: -144.918 bonds (distance) P-C4' energy: -128.929 flat angles C4'-P-C4' energy: -177.879 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -208.213 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2436.394659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.394659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.628535 (E_RNA) where: Base-Base interactions energy: -1695.920 where: short stacking energy: -727.923 Base-Backbone interact. energy: -1.531 local terms energy: -743.177323 where: bonds (distance) C4'-P energy: -129.942 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -166.674 flat angles P-C4'-P energy: -110.692 tors. eta vs tors. theta energy: -200.866 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2252.751723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.751723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.532483 (E_RNA) where: Base-Base interactions energy: -1517.658 where: short stacking energy: -636.300 Base-Backbone interact. energy: -1.207 local terms energy: -743.667173 where: bonds (distance) C4'-P energy: -140.325 bonds (distance) P-C4' energy: -141.790 flat angles C4'-P-C4' energy: -170.060 flat angles P-C4'-P energy: -110.637 tors. eta vs tors. theta energy: -180.854 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2164.245090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.245090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.592080 (E_RNA) where: Base-Base interactions energy: -1504.056 where: short stacking energy: -646.567 Base-Backbone interact. energy: 3.871 local terms energy: -676.406731 where: bonds (distance) C4'-P energy: -138.315 bonds (distance) P-C4' energy: -113.215 flat angles C4'-P-C4' energy: -157.884 flat angles P-C4'-P energy: -95.317 tors. eta vs tors. theta energy: -171.675 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2054.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.328762 (E_RNA) where: Base-Base interactions energy: -1363.517 where: short stacking energy: -561.629 Base-Backbone interact. energy: -1.641 local terms energy: -697.171257 where: bonds (distance) C4'-P energy: -138.543 bonds (distance) P-C4' energy: -122.460 flat angles C4'-P-C4' energy: -175.951 flat angles P-C4'-P energy: -99.045 tors. eta vs tors. theta energy: -161.173 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1976.916203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.916203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.477351 (E_RNA) where: Base-Base interactions energy: -1353.038 where: short stacking energy: -548.850 Base-Backbone interact. energy: -3.190 local terms energy: -632.248706 where: bonds (distance) C4'-P energy: -140.923 bonds (distance) P-C4' energy: -135.456 flat angles C4'-P-C4' energy: -129.974 flat angles P-C4'-P energy: -94.020 tors. eta vs tors. theta energy: -131.876 Dist. restrs. and SS energy: 11.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -3045.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.641475 (E_RNA) where: Base-Base interactions energy: -2110.696 where: short stacking energy: -889.976 Base-Backbone interact. energy: -2.710 local terms energy: -935.234745 where: bonds (distance) C4'-P energy: -161.161 bonds (distance) P-C4' energy: -176.717 flat angles C4'-P-C4' energy: -193.153 flat angles P-C4'-P energy: -145.991 tors. eta vs tors. theta energy: -258.212 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2933.604803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.604803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.787781 (E_RNA) where: Base-Base interactions energy: -2039.013 where: short stacking energy: -869.351 Base-Backbone interact. energy: -5.568 local terms energy: -895.206423 where: bonds (distance) C4'-P energy: -152.215 bonds (distance) P-C4' energy: -164.005 flat angles C4'-P-C4' energy: -179.355 flat angles P-C4'-P energy: -129.475 tors. eta vs tors. theta energy: -270.157 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2696.057056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.057056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.706448 (E_RNA) where: Base-Base interactions energy: -1858.365 where: short stacking energy: -829.306 Base-Backbone interact. energy: 2.258 local terms energy: -844.599663 where: bonds (distance) C4'-P energy: -161.679 bonds (distance) P-C4' energy: -131.818 flat angles C4'-P-C4' energy: -190.211 flat angles P-C4'-P energy: -128.955 tors. eta vs tors. theta energy: -231.936 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2634.511364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.511364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.378871 (E_RNA) where: Base-Base interactions energy: -1816.097 where: short stacking energy: -756.174 Base-Backbone interact. energy: -2.111 local terms energy: -824.170210 where: bonds (distance) C4'-P energy: -159.418 bonds (distance) P-C4' energy: -171.929 flat angles C4'-P-C4' energy: -175.561 flat angles P-C4'-P energy: -99.577 tors. eta vs tors. theta energy: -217.686 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2544.350966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.350966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.753272 (E_RNA) where: Base-Base interactions energy: -1738.182 where: short stacking energy: -762.282 Base-Backbone interact. energy: -2.730 local terms energy: -807.840571 where: bonds (distance) C4'-P energy: -151.131 bonds (distance) P-C4' energy: -147.502 flat angles C4'-P-C4' energy: -176.850 flat angles P-C4'-P energy: -122.929 tors. eta vs tors. theta energy: -209.428 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2430.271195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.271195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.580499 (E_RNA) where: Base-Base interactions energy: -1658.686 where: short stacking energy: -703.207 Base-Backbone interact. energy: -1.517 local terms energy: -778.376933 where: bonds (distance) C4'-P energy: -165.053 bonds (distance) P-C4' energy: -154.895 flat angles C4'-P-C4' energy: -171.729 flat angles P-C4'-P energy: -88.744 tors. eta vs tors. theta energy: -197.956 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2275.572933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.572933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.474451 (E_RNA) where: Base-Base interactions energy: -1565.268 where: short stacking energy: -648.470 Base-Backbone interact. energy: -1.048 local terms energy: -717.158833 where: bonds (distance) C4'-P energy: -130.825 bonds (distance) P-C4' energy: -146.117 flat angles C4'-P-C4' energy: -178.851 flat angles P-C4'-P energy: -88.098 tors. eta vs tors. theta energy: -173.268 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2210.613110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.613110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.597979 (E_RNA) where: Base-Base interactions energy: -1503.015 where: short stacking energy: -613.954 Base-Backbone interact. energy: 7.256 local terms energy: -720.838806 where: bonds (distance) C4'-P energy: -138.352 bonds (distance) P-C4' energy: -156.579 flat angles C4'-P-C4' energy: -160.820 flat angles P-C4'-P energy: -89.232 tors. eta vs tors. theta energy: -175.856 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2088.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.549211 (E_RNA) where: Base-Base interactions energy: -1438.546 where: short stacking energy: -607.097 Base-Backbone interact. energy: 2.026 local terms energy: -661.029930 where: bonds (distance) C4'-P energy: -122.301 bonds (distance) P-C4' energy: -134.233 flat angles C4'-P-C4' energy: -157.229 flat angles P-C4'-P energy: -87.718 tors. eta vs tors. theta energy: -159.549 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1957.648380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.648380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.292578 (E_RNA) where: Base-Base interactions energy: -1361.524 where: short stacking energy: -562.481 Base-Backbone interact. energy: -2.036 local terms energy: -616.731830 where: bonds (distance) C4'-P energy: -127.356 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -77.371 tors. eta vs tors. theta energy: -132.338 Dist. restrs. and SS energy: 22.644 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3012.868674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.868674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.231213 (E_RNA) where: Base-Base interactions energy: -2100.719 where: short stacking energy: -889.036 Base-Backbone interact. energy: -3.437 local terms energy: -911.075784 where: bonds (distance) C4'-P energy: -143.731 bonds (distance) P-C4' energy: -175.219 flat angles C4'-P-C4' energy: -197.396 flat angles P-C4'-P energy: -136.929 tors. eta vs tors. theta energy: -257.800 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2934.056154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.056154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.572274 (E_RNA) where: Base-Base interactions energy: -1999.334 where: short stacking energy: -893.328 Base-Backbone interact. energy: -0.964 local terms energy: -939.275183 where: bonds (distance) C4'-P energy: -171.807 bonds (distance) P-C4' energy: -166.697 flat angles C4'-P-C4' energy: -197.124 flat angles P-C4'-P energy: -126.653 tors. eta vs tors. theta energy: -276.994 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2746.935693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.935693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.332591 (E_RNA) where: Base-Base interactions energy: -1839.172 where: short stacking energy: -837.503 Base-Backbone interact. energy: -2.757 local terms energy: -907.404115 where: bonds (distance) C4'-P energy: -160.716 bonds (distance) P-C4' energy: -177.997 flat angles C4'-P-C4' energy: -188.294 flat angles P-C4'-P energy: -136.199 tors. eta vs tors. theta energy: -244.198 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2645.060724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.060724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.096191 (E_RNA) where: Base-Base interactions energy: -1839.898 where: short stacking energy: -795.536 Base-Backbone interact. energy: -2.542 local terms energy: -808.655824 where: bonds (distance) C4'-P energy: -136.344 bonds (distance) P-C4' energy: -143.439 flat angles C4'-P-C4' energy: -165.378 flat angles P-C4'-P energy: -128.983 tors. eta vs tors. theta energy: -234.512 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2578.486924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.486924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.590258 (E_RNA) where: Base-Base interactions energy: -1783.283 where: short stacking energy: -766.000 Base-Backbone interact. energy: -1.342 local terms energy: -799.965416 where: bonds (distance) C4'-P energy: -137.645 bonds (distance) P-C4' energy: -162.557 flat angles C4'-P-C4' energy: -175.015 flat angles P-C4'-P energy: -109.814 tors. eta vs tors. theta energy: -214.935 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2378.902861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.902861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.990617 (E_RNA) where: Base-Base interactions energy: -1609.394 where: short stacking energy: -658.086 Base-Backbone interact. energy: -2.902 local terms energy: -774.695228 where: bonds (distance) C4'-P energy: -147.899 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -161.637 flat angles P-C4'-P energy: -116.136 tors. eta vs tors. theta energy: -204.499 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2264.411176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.411176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.473889 (E_RNA) where: Base-Base interactions energy: -1564.472 where: short stacking energy: -640.639 Base-Backbone interact. energy: 0.057 local terms energy: -708.059092 where: bonds (distance) C4'-P energy: -126.082 bonds (distance) P-C4' energy: -147.806 flat angles C4'-P-C4' energy: -169.868 flat angles P-C4'-P energy: -90.514 tors. eta vs tors. theta energy: -173.789 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2184.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.176886 (E_RNA) where: Base-Base interactions energy: -1506.787 where: short stacking energy: -619.622 Base-Backbone interact. energy: 4.854 local terms energy: -691.243924 where: bonds (distance) C4'-P energy: -121.130 bonds (distance) P-C4' energy: -140.952 flat angles C4'-P-C4' energy: -159.091 flat angles P-C4'-P energy: -95.407 tors. eta vs tors. theta energy: -174.664 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2008.517213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.338792 (E_RNA) where: Base-Base interactions energy: -1390.155 where: short stacking energy: -556.441 Base-Backbone interact. energy: 7.479 local terms energy: -636.662987 where: bonds (distance) C4'-P energy: -139.807 bonds (distance) P-C4' energy: -127.783 flat angles C4'-P-C4' energy: -147.960 flat angles P-C4'-P energy: -88.283 tors. eta vs tors. theta energy: -132.830 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1978.751021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.751021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.571471 (E_RNA) where: Base-Base interactions energy: -1359.203 where: short stacking energy: -535.173 Base-Backbone interact. energy: -1.629 local terms energy: -627.739750 where: bonds (distance) C4'-P energy: -143.178 bonds (distance) P-C4' energy: -123.129 flat angles C4'-P-C4' energy: -143.740 flat angles P-C4'-P energy: -92.510 tors. eta vs tors. theta energy: -125.183 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -3040.797397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.797397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.326970 (E_RNA) where: Base-Base interactions energy: -2116.499 where: short stacking energy: -892.826 Base-Backbone interact. energy: 0.981 local terms energy: -926.809030 where: bonds (distance) C4'-P energy: -173.215 bonds (distance) P-C4' energy: -159.317 flat angles C4'-P-C4' energy: -196.441 flat angles P-C4'-P energy: -135.758 tors. eta vs tors. theta energy: -262.078 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2929.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.288533 (E_RNA) where: Base-Base interactions energy: -2037.323 where: short stacking energy: -856.779 Base-Backbone interact. energy: -2.181 local terms energy: -896.784525 where: bonds (distance) C4'-P energy: -153.679 bonds (distance) P-C4' energy: -166.234 flat angles C4'-P-C4' energy: -194.155 flat angles P-C4'-P energy: -132.359 tors. eta vs tors. theta energy: -250.358 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2771.922094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.922094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.907452 (E_RNA) where: Base-Base interactions energy: -1904.270 where: short stacking energy: -834.791 Base-Backbone interact. energy: -4.468 local terms energy: -865.169151 where: bonds (distance) C4'-P energy: -159.792 bonds (distance) P-C4' energy: -150.592 flat angles C4'-P-C4' energy: -183.949 flat angles P-C4'-P energy: -121.466 tors. eta vs tors. theta energy: -249.370 Dist. restrs. and SS energy: 1.985 (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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2625.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.152081 (E_RNA) where: Base-Base interactions energy: -1787.502 where: short stacking energy: -760.929 Base-Backbone interact. energy: 3.463 local terms energy: -847.113157 where: bonds (distance) C4'-P energy: -150.584 bonds (distance) P-C4' energy: -174.220 flat angles C4'-P-C4' energy: -187.783 flat angles P-C4'-P energy: -110.978 tors. eta vs tors. theta energy: -223.548 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2554.860203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.860203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.776871 (E_RNA) where: Base-Base interactions energy: -1741.377 where: short stacking energy: -730.792 Base-Backbone interact. energy: -1.550 local terms energy: -818.849928 where: bonds (distance) C4'-P energy: -154.749 bonds (distance) P-C4' energy: -151.838 flat angles C4'-P-C4' energy: -170.941 flat angles P-C4'-P energy: -119.748 tors. eta vs tors. theta energy: -221.573 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2421.109460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.109460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.742292 (E_RNA) where: Base-Base interactions energy: -1660.483 where: short stacking energy: -696.321 Base-Backbone interact. energy: -0.876 local terms energy: -768.383329 where: bonds (distance) C4'-P energy: -131.020 bonds (distance) P-C4' energy: -161.116 flat angles C4'-P-C4' energy: -179.898 flat angles P-C4'-P energy: -117.378 tors. eta vs tors. theta energy: -178.971 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2284.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.635751 (E_RNA) where: Base-Base interactions energy: -1590.838 where: short stacking energy: -666.312 Base-Backbone interact. energy: -3.238 local terms energy: -698.560172 where: bonds (distance) C4'-P energy: -123.229 bonds (distance) P-C4' energy: -123.206 flat angles C4'-P-C4' energy: -157.950 flat angles P-C4'-P energy: -93.268 tors. eta vs tors. theta energy: -200.908 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2229.638745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.638745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.619251 (E_RNA) where: Base-Base interactions energy: -1501.043 where: short stacking energy: -631.734 Base-Backbone interact. energy: -2.405 local terms energy: -733.171132 where: bonds (distance) C4'-P energy: -144.563 bonds (distance) P-C4' energy: -132.185 flat angles C4'-P-C4' energy: -167.307 flat angles P-C4'-P energy: -97.778 tors. eta vs tors. theta energy: -191.339 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2022.370318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.370318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.903281 (E_RNA) where: Base-Base interactions energy: -1401.399 where: short stacking energy: -574.657 Base-Backbone interact. energy: 4.238 local terms energy: -636.742598 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -143.860 flat angles C4'-P-C4' energy: -132.115 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -134.788 Dist. restrs. and SS energy: 11.533 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1976.243850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.243850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.125879 (E_RNA) where: Base-Base interactions energy: -1388.737 where: short stacking energy: -576.574 Base-Backbone interact. energy: 3.625 local terms energy: -600.014028 where: bonds (distance) C4'-P energy: -120.342 bonds (distance) P-C4' energy: -136.399 flat angles C4'-P-C4' energy: -148.234 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -126.335 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3044.592145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.124044 (E_RNA) where: Base-Base interactions energy: -2105.213 where: short stacking energy: -890.705 Base-Backbone interact. energy: -1.758 local terms energy: -940.152330 where: bonds (distance) C4'-P energy: -186.519 bonds (distance) P-C4' energy: -157.296 flat angles C4'-P-C4' energy: -199.527 flat angles P-C4'-P energy: -134.499 tors. eta vs tors. theta energy: -262.312 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2956.382733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.382733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.095822 (E_RNA) where: Base-Base interactions energy: -2028.717 where: short stacking energy: -881.565 Base-Backbone interact. energy: -3.073 local terms energy: -931.305967 where: bonds (distance) C4'-P energy: -166.310 bonds (distance) P-C4' energy: -170.175 flat angles C4'-P-C4' energy: -195.587 flat angles P-C4'-P energy: -135.930 tors. eta vs tors. theta energy: -263.304 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2794.919203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.919203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.093941 (E_RNA) where: Base-Base interactions energy: -1910.638 where: short stacking energy: -830.652 Base-Backbone interact. energy: 2.106 local terms energy: -889.562498 where: bonds (distance) C4'-P energy: -164.903 bonds (distance) P-C4' energy: -163.947 flat angles C4'-P-C4' energy: -179.148 flat angles P-C4'-P energy: -124.891 tors. eta vs tors. theta energy: -256.674 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2701.255776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.255776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.962062 (E_RNA) where: Base-Base interactions energy: -1846.191 where: short stacking energy: -812.252 Base-Backbone interact. energy: 2.215 local terms energy: -861.985768 where: bonds (distance) C4'-P energy: -155.258 bonds (distance) P-C4' energy: -154.431 flat angles C4'-P-C4' energy: -190.225 flat angles P-C4'-P energy: -116.072 tors. eta vs tors. theta energy: -246.000 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2499.842910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.088583 (E_RNA) where: Base-Base interactions energy: -1709.159 where: short stacking energy: -746.915 Base-Backbone interact. energy: 4.264 local terms energy: -798.193062 where: bonds (distance) C4'-P energy: -152.419 bonds (distance) P-C4' energy: -131.873 flat angles C4'-P-C4' energy: -179.130 flat angles P-C4'-P energy: -122.349 tors. eta vs tors. theta energy: -212.422 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2438.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.891472 (E_RNA) where: Base-Base interactions energy: -1672.767 where: short stacking energy: -693.679 Base-Backbone interact. energy: -1.826 local terms energy: -771.298567 where: bonds (distance) C4'-P energy: -144.189 bonds (distance) P-C4' energy: -147.040 flat angles C4'-P-C4' energy: -181.869 flat angles P-C4'-P energy: -115.580 tors. eta vs tors. theta energy: -182.620 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2304.171728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.171728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.316112 (E_RNA) where: Base-Base interactions energy: -1567.284 where: short stacking energy: -665.471 Base-Backbone interact. energy: 2.285 local terms energy: -750.317893 where: bonds (distance) C4'-P energy: -140.815 bonds (distance) P-C4' energy: -141.432 flat angles C4'-P-C4' energy: -171.537 flat angles P-C4'-P energy: -114.058 tors. eta vs tors. theta energy: -182.476 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2157.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.045543 (E_RNA) where: Base-Base interactions energy: -1459.857 where: short stacking energy: -576.841 Base-Backbone interact. energy: 0.685 local terms energy: -702.873379 where: bonds (distance) C4'-P energy: -151.548 bonds (distance) P-C4' energy: -133.740 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -104.533 tors. eta vs tors. theta energy: -165.456 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2023.727063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.727063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.506987 (E_RNA) where: Base-Base interactions energy: -1361.012 where: short stacking energy: -556.507 Base-Backbone interact. energy: 5.067 local terms energy: -680.562141 where: bonds (distance) C4'-P energy: -147.219 bonds (distance) P-C4' energy: -137.961 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -98.942 tors. eta vs tors. theta energy: -158.226 Dist. restrs. and SS energy: 12.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1952.933764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.933764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.979093 (E_RNA) where: Base-Base interactions energy: -1332.981 where: short stacking energy: -537.950 Base-Backbone interact. energy: -2.313 local terms energy: -627.685343 where: bonds (distance) C4'-P energy: -120.422 bonds (distance) P-C4' energy: -139.106 flat angles C4'-P-C4' energy: -139.575 flat angles P-C4'-P energy: -85.487 tors. eta vs tors. theta energy: -143.096 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3041.728517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.728517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.460984 (E_RNA) where: Base-Base interactions energy: -2136.029 where: short stacking energy: -913.145 Base-Backbone interact. energy: 3.786 local terms energy: -912.218177 where: bonds (distance) C4'-P energy: -161.427 bonds (distance) P-C4' energy: -159.316 flat angles C4'-P-C4' energy: -187.763 flat angles P-C4'-P energy: -145.857 tors. eta vs tors. theta energy: -257.856 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2911.872470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.872470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.992414 (E_RNA) where: Base-Base interactions energy: -1997.824 where: short stacking energy: -848.274 Base-Backbone interact. energy: -2.948 local terms energy: -916.220382 where: bonds (distance) C4'-P energy: -175.622 bonds (distance) P-C4' energy: -166.519 flat angles C4'-P-C4' energy: -196.710 flat angles P-C4'-P energy: -123.420 tors. eta vs tors. theta energy: -253.949 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2745.937183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.937183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.720931 (E_RNA) where: Base-Base interactions energy: -1909.935 where: short stacking energy: -816.686 Base-Backbone interact. energy: 1.457 local terms energy: -842.242820 where: bonds (distance) C4'-P energy: -167.213 bonds (distance) P-C4' energy: -149.989 flat angles C4'-P-C4' energy: -178.501 flat angles P-C4'-P energy: -108.700 tors. eta vs tors. theta energy: -237.839 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2622.135885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.135885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.519838 (E_RNA) where: Base-Base interactions energy: -1780.685 where: short stacking energy: -761.755 Base-Backbone interact. energy: -1.878 local terms energy: -846.956319 where: bonds (distance) C4'-P energy: -137.806 bonds (distance) P-C4' energy: -171.470 flat angles C4'-P-C4' energy: -180.428 flat angles P-C4'-P energy: -123.408 tors. eta vs tors. theta energy: -233.844 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2545.755502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.755502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.682391 (E_RNA) where: Base-Base interactions energy: -1753.867 where: short stacking energy: -756.914 Base-Backbone interact. energy: -1.196 local terms energy: -793.618984 where: bonds (distance) C4'-P energy: -147.636 bonds (distance) P-C4' energy: -148.955 flat angles C4'-P-C4' energy: -173.603 flat angles P-C4'-P energy: -96.302 tors. eta vs tors. theta energy: -227.123 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2438.357863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.357863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.278910 (E_RNA) where: Base-Base interactions energy: -1668.850 where: short stacking energy: -690.255 Base-Backbone interact. energy: 0.673 local terms energy: -775.102507 where: bonds (distance) C4'-P energy: -137.341 bonds (distance) P-C4' energy: -147.809 flat angles C4'-P-C4' energy: -168.875 flat angles P-C4'-P energy: -114.773 tors. eta vs tors. theta energy: -206.305 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2273.644554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.644554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.647696 (E_RNA) where: Base-Base interactions energy: -1556.023 where: short stacking energy: -674.784 Base-Backbone interact. energy: 5.646 local terms energy: -733.270619 where: bonds (distance) C4'-P energy: -130.832 bonds (distance) P-C4' energy: -133.462 flat angles C4'-P-C4' energy: -173.143 flat angles P-C4'-P energy: -111.394 tors. eta vs tors. theta energy: -184.439 Dist. restrs. and SS energy: 10.003 (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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2174.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.134324 (E_RNA) where: Base-Base interactions energy: -1472.684 where: short stacking energy: -613.995 Base-Backbone interact. energy: 0.513 local terms energy: -706.962616 where: bonds (distance) C4'-P energy: -128.450 bonds (distance) P-C4' energy: -164.047 flat angles C4'-P-C4' energy: -150.123 flat angles P-C4'-P energy: -106.741 tors. eta vs tors. theta energy: -157.601 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2056.264652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.264652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.335557 (E_RNA) where: Base-Base interactions energy: -1416.638 where: short stacking energy: -571.289 Base-Backbone interact. energy: -1.271 local terms energy: -645.426396 where: bonds (distance) C4'-P energy: -132.411 bonds (distance) P-C4' energy: -129.769 flat angles C4'-P-C4' energy: -169.201 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -147.272 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1978.639774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.639774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.315808 (E_RNA) where: Base-Base interactions energy: -1353.607 where: short stacking energy: -552.247 Base-Backbone interact. energy: 1.136 local terms energy: -637.844957 where: bonds (distance) C4'-P energy: -140.414 bonds (distance) P-C4' energy: -124.268 flat angles C4'-P-C4' energy: -140.992 flat angles P-C4'-P energy: -77.164 tors. eta vs tors. theta energy: -155.007 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -3030.245562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.245562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.123168 (E_RNA) where: Base-Base interactions energy: -2122.288 where: short stacking energy: -875.009 Base-Backbone interact. energy: -1.161 local terms energy: -908.673722 where: bonds (distance) C4'-P energy: -145.583 bonds (distance) P-C4' energy: -180.081 flat angles C4'-P-C4' energy: -197.656 flat angles P-C4'-P energy: -127.477 tors. eta vs tors. theta energy: -257.878 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2941.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.330361 (E_RNA) where: Base-Base interactions energy: -2036.549 where: short stacking energy: -873.304 Base-Backbone interact. energy: -2.389 local terms energy: -909.392614 where: bonds (distance) C4'-P energy: -158.438 bonds (distance) P-C4' energy: -170.410 flat angles C4'-P-C4' energy: -189.757 flat angles P-C4'-P energy: -131.532 tors. eta vs tors. theta energy: -259.256 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2757.344679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.344679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.128378 (E_RNA) where: Base-Base interactions energy: -1880.576 where: short stacking energy: -829.536 Base-Backbone interact. energy: -1.634 local terms energy: -878.918406 where: bonds (distance) C4'-P energy: -144.783 bonds (distance) P-C4' energy: -162.491 flat angles C4'-P-C4' energy: -187.604 flat angles P-C4'-P energy: -119.030 tors. eta vs tors. theta energy: -265.010 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2654.518441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.518441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.966848 (E_RNA) where: Base-Base interactions energy: -1809.785 where: short stacking energy: -768.408 Base-Backbone interact. energy: -0.988 local terms energy: -849.193889 where: bonds (distance) C4'-P energy: -156.516 bonds (distance) P-C4' energy: -162.768 flat angles C4'-P-C4' energy: -188.477 flat angles P-C4'-P energy: -119.845 tors. eta vs tors. theta energy: -221.587 Dist. restrs. and SS energy: 5.448 (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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2514.581021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.581021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.270063 (E_RNA) where: Base-Base interactions energy: -1687.952 where: short stacking energy: -712.372 Base-Backbone interact. energy: -2.444 local terms energy: -828.874058 where: bonds (distance) C4'-P energy: -175.984 bonds (distance) P-C4' energy: -150.610 flat angles C4'-P-C4' energy: -170.692 flat angles P-C4'-P energy: -117.665 tors. eta vs tors. theta energy: -213.924 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2485.307575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.307575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.694117 (E_RNA) where: Base-Base interactions energy: -1704.634 where: short stacking energy: -699.799 Base-Backbone interact. energy: -0.934 local terms energy: -785.126136 where: bonds (distance) C4'-P energy: -154.913 bonds (distance) P-C4' energy: -178.074 flat angles C4'-P-C4' energy: -168.481 flat angles P-C4'-P energy: -98.453 tors. eta vs tors. theta energy: -185.205 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2306.369975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.369975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.562918 (E_RNA) where: Base-Base interactions energy: -1591.313 where: short stacking energy: -686.577 Base-Backbone interact. energy: -3.751 local terms energy: -719.498656 where: bonds (distance) C4'-P energy: -142.254 bonds (distance) P-C4' energy: -141.610 flat angles C4'-P-C4' energy: -152.291 flat angles P-C4'-P energy: -91.369 tors. eta vs tors. theta energy: -191.975 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2192.323035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.323035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.284100 (E_RNA) where: Base-Base interactions energy: -1522.861 where: short stacking energy: -657.356 Base-Backbone interact. energy: -0.093 local terms energy: -672.330441 where: bonds (distance) C4'-P energy: -119.860 bonds (distance) P-C4' energy: -142.419 flat angles C4'-P-C4' energy: -160.982 flat angles P-C4'-P energy: -77.243 tors. eta vs tors. theta energy: -171.827 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2095.281523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.281523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.385574 (E_RNA) where: Base-Base interactions energy: -1439.083 where: short stacking energy: -609.679 Base-Backbone interact. energy: 1.123 local terms energy: -668.425664 where: bonds (distance) C4'-P energy: -135.007 bonds (distance) P-C4' energy: -132.841 flat angles C4'-P-C4' energy: -159.533 flat angles P-C4'-P energy: -84.452 tors. eta vs tors. theta energy: -156.593 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1966.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.386736 (E_RNA) where: Base-Base interactions energy: -1387.715 where: short stacking energy: -563.594 Base-Backbone interact. energy: -4.296 local terms energy: -584.375745 where: bonds (distance) C4'-P energy: -108.242 bonds (distance) P-C4' energy: -126.434 flat angles C4'-P-C4' energy: -145.307 flat angles P-C4'-P energy: -75.448 tors. eta vs tors. theta energy: -128.945 Dist. restrs. and SS energy: 9.631 (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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2993.975286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.975286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.130292 (E_RNA) where: Base-Base interactions energy: -2091.861 where: short stacking energy: -882.238 Base-Backbone interact. energy: -3.470 local terms energy: -900.799857 where: bonds (distance) C4'-P energy: -170.847 bonds (distance) P-C4' energy: -164.383 flat angles C4'-P-C4' energy: -192.381 flat angles P-C4'-P energy: -126.687 tors. eta vs tors. theta energy: -246.502 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2937.508122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.392662 (E_RNA) where: Base-Base interactions energy: -2034.604 where: short stacking energy: -875.239 Base-Backbone interact. energy: 3.827 local terms energy: -912.615682 where: bonds (distance) C4'-P energy: -159.358 bonds (distance) P-C4' energy: -171.494 flat angles C4'-P-C4' energy: -191.379 flat angles P-C4'-P energy: -127.384 tors. eta vs tors. theta energy: -263.001 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2757.014956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.014956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.069486 (E_RNA) where: Base-Base interactions energy: -1907.775 where: short stacking energy: -829.114 Base-Backbone interact. energy: 0.857 local terms energy: -854.151373 where: bonds (distance) C4'-P energy: -157.857 bonds (distance) P-C4' energy: -149.355 flat angles C4'-P-C4' energy: -190.368 flat angles P-C4'-P energy: -120.531 tors. eta vs tors. theta energy: -236.040 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2668.699741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.699741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.850621 (E_RNA) where: Base-Base interactions energy: -1822.563 where: short stacking energy: -806.712 Base-Backbone interact. energy: -3.416 local terms energy: -851.871839 where: bonds (distance) C4'-P energy: -160.668 bonds (distance) P-C4' energy: -164.935 flat angles C4'-P-C4' energy: -177.951 flat angles P-C4'-P energy: -116.139 tors. eta vs tors. theta energy: -232.179 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2537.323832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.623300 (E_RNA) where: Base-Base interactions energy: -1747.294 where: short stacking energy: -755.993 Base-Backbone interact. energy: 1.982 local terms energy: -795.310656 where: bonds (distance) C4'-P energy: -148.612 bonds (distance) P-C4' energy: -136.563 flat angles C4'-P-C4' energy: -173.684 flat angles P-C4'-P energy: -115.953 tors. eta vs tors. theta energy: -220.498 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2442.158316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.158316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.795245 (E_RNA) where: Base-Base interactions energy: -1650.830 where: short stacking energy: -704.496 Base-Backbone interact. energy: -1.175 local terms energy: -794.790383 where: bonds (distance) C4'-P energy: -154.125 bonds (distance) P-C4' energy: -158.989 flat angles C4'-P-C4' energy: -163.875 flat angles P-C4'-P energy: -111.660 tors. eta vs tors. theta energy: -206.141 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2338.306885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.306885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.639060 (E_RNA) where: Base-Base interactions energy: -1594.331 where: short stacking energy: -675.856 Base-Backbone interact. energy: -3.963 local terms energy: -744.344665 where: bonds (distance) C4'-P energy: -134.651 bonds (distance) P-C4' energy: -155.085 flat angles C4'-P-C4' energy: -158.256 flat angles P-C4'-P energy: -111.177 tors. eta vs tors. theta energy: -185.176 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2229.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.618230 (E_RNA) where: Base-Base interactions energy: -1559.438 where: short stacking energy: -630.369 Base-Backbone interact. energy: 3.591 local terms energy: -676.770885 where: bonds (distance) C4'-P energy: -132.085 bonds (distance) P-C4' energy: -124.546 flat angles C4'-P-C4' energy: -156.998 flat angles P-C4'-P energy: -80.886 tors. eta vs tors. theta energy: -182.254 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2028.357602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.357602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.005248 (E_RNA) where: Base-Base interactions energy: -1373.392 where: short stacking energy: -564.149 Base-Backbone interact. energy: -0.571 local terms energy: -661.042130 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -149.595 flat angles C4'-P-C4' energy: -152.738 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -129.596 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1969.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.190307 (E_RNA) where: Base-Base interactions energy: -1374.193 where: short stacking energy: -541.540 Base-Backbone interact. energy: -3.488 local terms energy: -594.510031 where: bonds (distance) C4'-P energy: -124.624 bonds (distance) P-C4' energy: -134.079 flat angles C4'-P-C4' energy: -142.659 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -124.472 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3021.857642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.373411 (E_RNA) where: Base-Base interactions energy: -2093.468 where: short stacking energy: -881.356 Base-Backbone interact. energy: 0.934 local terms energy: -930.838612 where: bonds (distance) C4'-P energy: -167.976 bonds (distance) P-C4' energy: -166.413 flat angles C4'-P-C4' energy: -196.116 flat angles P-C4'-P energy: -141.503 tors. eta vs tors. theta energy: -258.831 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2945.144503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.144503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.643809 (E_RNA) where: Base-Base interactions energy: -2035.769 where: short stacking energy: -872.252 Base-Backbone interact. energy: -1.568 local terms energy: -915.307269 where: bonds (distance) C4'-P energy: -170.032 bonds (distance) P-C4' energy: -162.384 flat angles C4'-P-C4' energy: -191.802 flat angles P-C4'-P energy: -127.862 tors. eta vs tors. theta energy: -263.226 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2733.390005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.390005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.083312 (E_RNA) where: Base-Base interactions energy: -1900.411 where: short stacking energy: -847.729 Base-Backbone interact. energy: -1.272 local terms energy: -835.399965 where: bonds (distance) C4'-P energy: -146.605 bonds (distance) P-C4' energy: -148.801 flat angles C4'-P-C4' energy: -184.114 flat angles P-C4'-P energy: -123.976 tors. eta vs tors. theta energy: -231.905 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2660.106624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.106624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.455638 (E_RNA) where: Base-Base interactions energy: -1806.151 where: short stacking energy: -784.961 Base-Backbone interact. energy: -1.270 local terms energy: -857.033989 where: bonds (distance) C4'-P energy: -171.347 bonds (distance) P-C4' energy: -145.801 flat angles C4'-P-C4' energy: -183.054 flat angles P-C4'-P energy: -120.696 tors. eta vs tors. theta energy: -236.136 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2547.795460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.795460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.775627 (E_RNA) where: Base-Base interactions energy: -1762.978 where: short stacking energy: -754.658 Base-Backbone interact. energy: -2.865 local terms energy: -785.932517 where: bonds (distance) C4'-P energy: -142.523 bonds (distance) P-C4' energy: -139.087 flat angles C4'-P-C4' energy: -176.533 flat angles P-C4'-P energy: -104.887 tors. eta vs tors. theta energy: -222.902 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2426.610240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.618420 (E_RNA) where: Base-Base interactions energy: -1666.758 where: short stacking energy: -688.299 Base-Backbone interact. energy: -0.946 local terms energy: -761.914107 where: bonds (distance) C4'-P energy: -144.312 bonds (distance) P-C4' energy: -142.842 flat angles C4'-P-C4' energy: -169.615 flat angles P-C4'-P energy: -108.944 tors. eta vs tors. theta energy: -196.203 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2292.050339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.050339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.247485 (E_RNA) where: Base-Base interactions energy: -1577.385 where: short stacking energy: -649.628 Base-Backbone interact. energy: -0.082 local terms energy: -718.780197 where: bonds (distance) C4'-P energy: -162.445 bonds (distance) P-C4' energy: -120.990 flat angles C4'-P-C4' energy: -163.324 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -173.581 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2222.529389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.529389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.344340 (E_RNA) where: Base-Base interactions energy: -1531.946 where: short stacking energy: -627.599 Base-Backbone interact. energy: 2.034 local terms energy: -696.432075 where: bonds (distance) C4'-P energy: -134.035 bonds (distance) P-C4' energy: -145.459 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -105.034 tors. eta vs tors. theta energy: -166.204 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2025.760551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.760551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.945733 (E_RNA) where: Base-Base interactions energy: -1357.013 where: short stacking energy: -554.110 Base-Backbone interact. energy: -2.803 local terms energy: -673.129262 where: bonds (distance) C4'-P energy: -136.023 bonds (distance) P-C4' energy: -136.403 flat angles C4'-P-C4' energy: -164.533 flat angles P-C4'-P energy: -90.457 tors. eta vs tors. theta energy: -145.714 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1981.181092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.181092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.021439 (E_RNA) where: Base-Base interactions energy: -1374.591 where: short stacking energy: -544.850 Base-Backbone interact. energy: -2.551 local terms energy: -608.879747 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -128.087 flat angles C4'-P-C4' energy: -146.095 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -135.975 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3041.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.152085 (E_RNA) where: Base-Base interactions energy: -2097.156 where: short stacking energy: -879.915 Base-Backbone interact. energy: 1.448 local terms energy: -948.444595 where: bonds (distance) C4'-P energy: -162.645 bonds (distance) P-C4' energy: -179.673 flat angles C4'-P-C4' energy: -206.771 flat angles P-C4'-P energy: -137.244 tors. eta vs tors. theta energy: -262.112 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2911.025505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.025505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.400021 (E_RNA) where: Base-Base interactions energy: -2002.971 where: short stacking energy: -857.445 Base-Backbone interact. energy: -2.798 local terms energy: -910.631280 where: bonds (distance) C4'-P energy: -162.322 bonds (distance) P-C4' energy: -156.840 flat angles C4'-P-C4' energy: -192.296 flat angles P-C4'-P energy: -137.744 tors. eta vs tors. theta energy: -261.430 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2750.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.868206 (E_RNA) where: Base-Base interactions energy: -1895.064 where: short stacking energy: -838.150 Base-Backbone interact. energy: -3.421 local terms energy: -855.383775 where: bonds (distance) C4'-P energy: -147.954 bonds (distance) P-C4' energy: -160.961 flat angles C4'-P-C4' energy: -186.864 flat angles P-C4'-P energy: -120.878 tors. eta vs tors. theta energy: -238.728 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2678.239261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.239261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.130027 (E_RNA) where: Base-Base interactions energy: -1801.022 where: short stacking energy: -764.247 Base-Backbone interact. energy: -3.545 local terms energy: -878.562513 where: bonds (distance) C4'-P energy: -160.894 bonds (distance) P-C4' energy: -170.304 flat angles C4'-P-C4' energy: -179.456 flat angles P-C4'-P energy: -125.740 tors. eta vs tors. theta energy: -242.169 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2498.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.761387 (E_RNA) where: Base-Base interactions energy: -1752.815 where: short stacking energy: -748.070 Base-Backbone interact. energy: -0.083 local terms energy: -750.864218 where: bonds (distance) C4'-P energy: -124.060 bonds (distance) P-C4' energy: -129.925 flat angles C4'-P-C4' energy: -171.872 flat angles P-C4'-P energy: -103.956 tors. eta vs tors. theta energy: -221.050 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: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2524.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.228807 (E_RNA) where: Base-Base interactions energy: -1725.013 where: short stacking energy: -714.265 Base-Backbone interact. energy: -0.278 local terms energy: -801.937256 where: bonds (distance) C4'-P energy: -138.455 bonds (distance) P-C4' energy: -141.128 flat angles C4'-P-C4' energy: -174.386 flat angles P-C4'-P energy: -124.667 tors. eta vs tors. theta energy: -223.302 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2283.695856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.695856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.065178 (E_RNA) where: Base-Base interactions energy: -1542.494 where: short stacking energy: -669.571 Base-Backbone interact. energy: 2.800 local terms energy: -748.371352 where: bonds (distance) C4'-P energy: -141.523 bonds (distance) P-C4' energy: -131.651 flat angles C4'-P-C4' energy: -169.157 flat angles P-C4'-P energy: -116.368 tors. eta vs tors. theta energy: -189.673 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2232.348397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.348397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.960103 (E_RNA) where: Base-Base interactions energy: -1533.574 where: short stacking energy: -629.944 Base-Backbone interact. energy: -3.020 local terms energy: -701.366500 where: bonds (distance) C4'-P energy: -140.264 bonds (distance) P-C4' energy: -135.967 flat angles C4'-P-C4' energy: -171.110 flat angles P-C4'-P energy: -90.864 tors. eta vs tors. theta energy: -163.161 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2088.943417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.943417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.861229 (E_RNA) where: Base-Base interactions energy: -1450.872 where: short stacking energy: -606.861 Base-Backbone interact. energy: -0.741 local terms energy: -649.248093 where: bonds (distance) C4'-P energy: -106.621 bonds (distance) P-C4' energy: -133.781 flat angles C4'-P-C4' energy: -148.109 flat angles P-C4'-P energy: -94.733 tors. eta vs tors. theta energy: -166.004 Dist. restrs. and SS energy: 11.918 (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: 404 Temperature: 1.350000 Total energy: -2017.717790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.717790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.378702 (E_RNA) where: Base-Base interactions energy: -1391.620 where: short stacking energy: -563.423 Base-Backbone interact. energy: 0.503 local terms energy: -636.262043 where: bonds (distance) C4'-P energy: -110.771 bonds (distance) P-C4' energy: -137.182 flat angles C4'-P-C4' energy: -145.888 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -146.976 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3026.790956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.790956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.310029 (E_RNA) where: Base-Base interactions energy: -2087.984 where: short stacking energy: -879.475 Base-Backbone interact. energy: -1.578 local terms energy: -940.747096 where: bonds (distance) C4'-P energy: -166.436 bonds (distance) P-C4' energy: -169.732 flat angles C4'-P-C4' energy: -187.689 flat angles P-C4'-P energy: -150.353 tors. eta vs tors. theta energy: -266.536 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2881.039334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.039334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.441556 (E_RNA) where: Base-Base interactions energy: -1985.592 where: short stacking energy: -831.584 Base-Backbone interact. energy: -2.752 local terms energy: -898.098048 where: bonds (distance) C4'-P energy: -148.250 bonds (distance) P-C4' energy: -169.844 flat angles C4'-P-C4' energy: -195.666 flat angles P-C4'-P energy: -124.293 tors. eta vs tors. theta energy: -260.045 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2734.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.694903 (E_RNA) where: Base-Base interactions energy: -1847.610 where: short stacking energy: -816.220 Base-Backbone interact. energy: -3.823 local terms energy: -887.261854 where: bonds (distance) C4'-P energy: -155.151 bonds (distance) P-C4' energy: -175.995 flat angles C4'-P-C4' energy: -177.515 flat angles P-C4'-P energy: -133.601 tors. eta vs tors. theta energy: -245.000 Dist. restrs. and SS energy: 3.734 (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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2653.710948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.710948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.119375 (E_RNA) where: Base-Base interactions energy: -1811.264 where: short stacking energy: -802.690 Base-Backbone interact. energy: 0.038 local terms energy: -843.892601 where: bonds (distance) C4'-P energy: -150.366 bonds (distance) P-C4' energy: -149.173 flat angles C4'-P-C4' energy: -190.733 flat angles P-C4'-P energy: -118.528 tors. eta vs tors. theta energy: -235.094 Dist. restrs. and SS energy: 1.408 (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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2486.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.145058 (E_RNA) where: Base-Base interactions energy: -1710.280 where: short stacking energy: -728.693 Base-Backbone interact. energy: 1.603 local terms energy: -783.467807 where: bonds (distance) C4'-P energy: -144.865 bonds (distance) P-C4' energy: -140.342 flat angles C4'-P-C4' energy: -176.557 flat angles P-C4'-P energy: -119.170 tors. eta vs tors. theta energy: -202.534 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2528.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.202930 (E_RNA) where: Base-Base interactions energy: -1734.215 where: short stacking energy: -724.600 Base-Backbone interact. energy: 4.634 local terms energy: -802.621862 where: bonds (distance) C4'-P energy: -147.485 bonds (distance) P-C4' energy: -166.117 flat angles C4'-P-C4' energy: -168.220 flat angles P-C4'-P energy: -105.971 tors. eta vs tors. theta energy: -214.829 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2278.314675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.314675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.688928 (E_RNA) where: Base-Base interactions energy: -1569.846 where: short stacking energy: -666.192 Base-Backbone interact. energy: -0.748 local terms energy: -712.095116 where: bonds (distance) C4'-P energy: -144.462 bonds (distance) P-C4' energy: -140.191 flat angles C4'-P-C4' energy: -150.712 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -188.958 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2207.684403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.684403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.848089 (E_RNA) where: Base-Base interactions energy: -1459.682 where: short stacking energy: -631.579 Base-Backbone interact. energy: -1.675 local terms energy: -752.490481 where: bonds (distance) C4'-P energy: -158.808 bonds (distance) P-C4' energy: -158.380 flat angles C4'-P-C4' energy: -165.193 flat angles P-C4'-P energy: -89.340 tors. eta vs tors. theta energy: -180.770 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2033.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.180114 (E_RNA) where: Base-Base interactions energy: -1406.591 where: short stacking energy: -579.574 Base-Backbone interact. energy: -2.300 local terms energy: -632.288899 where: bonds (distance) C4'-P energy: -136.387 bonds (distance) P-C4' energy: -130.109 flat angles C4'-P-C4' energy: -138.708 flat angles P-C4'-P energy: -88.208 tors. eta vs tors. theta energy: -138.877 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1983.996876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.996876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.105999 (E_RNA) where: Base-Base interactions energy: -1351.772 where: short stacking energy: -567.770 Base-Backbone interact. energy: -2.241 local terms energy: -645.092284 where: bonds (distance) C4'-P energy: -138.188 bonds (distance) P-C4' energy: -106.299 flat angles C4'-P-C4' energy: -152.088 flat angles P-C4'-P energy: -101.255 tors. eta vs tors. theta energy: -147.262 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3030.335732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.335732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.255189 (E_RNA) where: Base-Base interactions energy: -2087.909 where: short stacking energy: -892.261 Base-Backbone interact. energy: -0.771 local terms energy: -942.575356 where: bonds (distance) C4'-P energy: -173.652 bonds (distance) P-C4' energy: -167.702 flat angles C4'-P-C4' energy: -195.011 flat angles P-C4'-P energy: -139.709 tors. eta vs tors. theta energy: -266.501 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2907.007226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.007226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.106398 (E_RNA) where: Base-Base interactions energy: -2010.334 where: short stacking energy: -863.781 Base-Backbone interact. energy: -2.892 local terms energy: -899.879902 where: bonds (distance) C4'-P energy: -147.043 bonds (distance) P-C4' energy: -166.324 flat angles C4'-P-C4' energy: -190.688 flat angles P-C4'-P energy: -135.859 tors. eta vs tors. theta energy: -259.965 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2779.097756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.097756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.203650 (E_RNA) where: Base-Base interactions energy: -1909.909 where: short stacking energy: -844.551 Base-Backbone interact. energy: -4.634 local terms energy: -868.660096 where: bonds (distance) C4'-P energy: -150.840 bonds (distance) P-C4' energy: -173.224 flat angles C4'-P-C4' energy: -186.302 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -252.882 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2665.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.596710 (E_RNA) where: Base-Base interactions energy: -1815.814 where: short stacking energy: -810.617 Base-Backbone interact. energy: -1.643 local terms energy: -851.139881 where: bonds (distance) C4'-P energy: -161.087 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -191.631 flat angles P-C4'-P energy: -108.865 tors. eta vs tors. theta energy: -241.443 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2558.212890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.212890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.687895 (E_RNA) where: Base-Base interactions energy: -1748.190 where: short stacking energy: -739.909 Base-Backbone interact. energy: -2.463 local terms energy: -810.035164 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -151.878 flat angles C4'-P-C4' energy: -187.337 flat angles P-C4'-P energy: -118.835 tors. eta vs tors. theta energy: -214.559 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2410.873050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.873050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.257034 (E_RNA) where: Base-Base interactions energy: -1661.853 where: short stacking energy: -702.124 Base-Backbone interact. energy: -1.054 local terms energy: -754.349794 where: bonds (distance) C4'-P energy: -150.502 bonds (distance) P-C4' energy: -126.906 flat angles C4'-P-C4' energy: -164.023 flat angles P-C4'-P energy: -108.910 tors. eta vs tors. theta energy: -204.009 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2263.614857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.614857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.608682 (E_RNA) where: Base-Base interactions energy: -1565.067 where: short stacking energy: -678.762 Base-Backbone interact. energy: 1.452 local terms energy: -701.993230 where: bonds (distance) C4'-P energy: -153.330 bonds (distance) P-C4' energy: -132.748 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -186.053 Dist. restrs. and SS energy: 1.994 (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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2158.934117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.934117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.723639 (E_RNA) where: Base-Base interactions energy: -1456.139 where: short stacking energy: -592.626 Base-Backbone interact. energy: -2.503 local terms energy: -704.082194 where: bonds (distance) C4'-P energy: -135.718 bonds (distance) P-C4' energy: -156.018 flat angles C4'-P-C4' energy: -153.766 flat angles P-C4'-P energy: -111.744 tors. eta vs tors. theta energy: -146.835 Dist. restrs. and SS energy: 3.790 (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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2094.160963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.160963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.836255 (E_RNA) where: Base-Base interactions energy: -1441.679 where: short stacking energy: -591.365 Base-Backbone interact. energy: -0.295 local terms energy: -663.862374 where: bonds (distance) C4'-P energy: -140.189 bonds (distance) P-C4' energy: -146.715 flat angles C4'-P-C4' energy: -147.626 flat angles P-C4'-P energy: -80.754 tors. eta vs tors. theta energy: -148.578 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1987.079034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.079034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.652376 (E_RNA) where: Base-Base interactions energy: -1377.263 where: short stacking energy: -536.803 Base-Backbone interact. energy: -0.195 local terms energy: -615.193724 where: bonds (distance) C4'-P energy: -115.342 bonds (distance) P-C4' energy: -122.333 flat angles C4'-P-C4' energy: -150.385 flat angles P-C4'-P energy: -95.987 tors. eta vs tors. theta energy: -131.145 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3039.044535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.044535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.333514 (E_RNA) where: Base-Base interactions energy: -2093.757 where: short stacking energy: -876.197 Base-Backbone interact. energy: -1.727 local terms energy: -945.848771 where: bonds (distance) C4'-P energy: -183.702 bonds (distance) P-C4' energy: -174.860 flat angles C4'-P-C4' energy: -189.977 flat angles P-C4'-P energy: -139.881 tors. eta vs tors. theta energy: -257.428 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2940.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.875962 (E_RNA) where: Base-Base interactions energy: -2013.007 where: short stacking energy: -868.489 Base-Backbone interact. energy: -2.626 local terms energy: -932.242161 where: bonds (distance) C4'-P energy: -168.005 bonds (distance) P-C4' energy: -175.400 flat angles C4'-P-C4' energy: -191.108 flat angles P-C4'-P energy: -132.586 tors. eta vs tors. theta energy: -265.142 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2770.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.705397 (E_RNA) where: Base-Base interactions energy: -1892.445 where: short stacking energy: -825.645 Base-Backbone interact. energy: -5.043 local terms energy: -876.217332 where: bonds (distance) C4'-P energy: -158.296 bonds (distance) P-C4' energy: -162.911 flat angles C4'-P-C4' energy: -191.900 flat angles P-C4'-P energy: -120.232 tors. eta vs tors. theta energy: -242.878 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2685.368874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.368874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.929909 (E_RNA) where: Base-Base interactions energy: -1833.459 where: short stacking energy: -830.614 Base-Backbone interact. energy: 3.333 local terms energy: -857.804221 where: bonds (distance) C4'-P energy: -130.864 bonds (distance) P-C4' energy: -170.359 flat angles C4'-P-C4' energy: -197.163 flat angles P-C4'-P energy: -106.286 tors. eta vs tors. theta energy: -253.133 Dist. restrs. and SS energy: 2.561 (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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2524.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.700691 (E_RNA) where: Base-Base interactions energy: -1689.641 where: short stacking energy: -713.781 Base-Backbone interact. energy: -1.574 local terms energy: -835.485652 where: bonds (distance) C4'-P energy: -167.232 bonds (distance) P-C4' energy: -162.890 flat angles C4'-P-C4' energy: -174.552 flat angles P-C4'-P energy: -121.459 tors. eta vs tors. theta energy: -209.352 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2380.296164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.296164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.553466 (E_RNA) where: Base-Base interactions energy: -1614.806 where: short stacking energy: -684.222 Base-Backbone interact. energy: 1.373 local terms energy: -772.120111 where: bonds (distance) C4'-P energy: -153.867 bonds (distance) P-C4' energy: -154.433 flat angles C4'-P-C4' energy: -166.181 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -190.671 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2321.289964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.289964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.581324 (E_RNA) where: Base-Base interactions energy: -1591.399 where: short stacking energy: -689.499 Base-Backbone interact. energy: 2.354 local terms energy: -740.535737 where: bonds (distance) C4'-P energy: -137.163 bonds (distance) P-C4' energy: -147.595 flat angles C4'-P-C4' energy: -161.123 flat angles P-C4'-P energy: -96.732 tors. eta vs tors. theta energy: -197.922 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2159.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.056402 (E_RNA) where: Base-Base interactions energy: -1534.856 where: short stacking energy: -653.325 Base-Backbone interact. energy: 4.192 local terms energy: -632.392423 where: bonds (distance) C4'-P energy: -112.708 bonds (distance) P-C4' energy: -117.454 flat angles C4'-P-C4' energy: -154.536 flat angles P-C4'-P energy: -84.571 tors. eta vs tors. theta energy: -163.124 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2058.181921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.181921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.186626 (E_RNA) where: Base-Base interactions energy: -1404.111 where: short stacking energy: -562.574 Base-Backbone interact. energy: 6.522 local terms energy: -664.597520 where: bonds (distance) C4'-P energy: -139.668 bonds (distance) P-C4' energy: -142.428 flat angles C4'-P-C4' energy: -139.696 flat angles P-C4'-P energy: -94.198 tors. eta vs tors. theta energy: -148.608 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1903.805357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.805357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.534634 (E_RNA) where: Base-Base interactions energy: -1317.160 where: short stacking energy: -542.239 Base-Backbone interact. energy: -0.239 local terms energy: -598.135946 where: bonds (distance) C4'-P energy: -128.889 bonds (distance) P-C4' energy: -138.013 flat angles C4'-P-C4' energy: -150.689 flat angles P-C4'-P energy: -79.793 tors. eta vs tors. theta energy: -100.751 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -3027.533092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.533092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.013600 (E_RNA) where: Base-Base interactions energy: -2092.938 where: short stacking energy: -888.733 Base-Backbone interact. energy: -4.422 local terms energy: -932.653942 where: bonds (distance) C4'-P energy: -159.902 bonds (distance) P-C4' energy: -181.612 flat angles C4'-P-C4' energy: -190.326 flat angles P-C4'-P energy: -145.331 tors. eta vs tors. theta energy: -255.482 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2909.023058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.023058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.338547 (E_RNA) where: Base-Base interactions energy: -2010.353 where: short stacking energy: -873.652 Base-Backbone interact. energy: -2.225 local terms energy: -903.761253 where: bonds (distance) C4'-P energy: -165.400 bonds (distance) P-C4' energy: -160.689 flat angles C4'-P-C4' energy: -186.671 flat angles P-C4'-P energy: -131.028 tors. eta vs tors. theta energy: -259.972 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2767.899623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.899623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.664778 (E_RNA) where: Base-Base interactions energy: -1901.208 where: short stacking energy: -848.009 Base-Backbone interact. energy: -0.480 local terms energy: -868.977106 where: bonds (distance) C4'-P energy: -147.029 bonds (distance) P-C4' energy: -161.592 flat angles C4'-P-C4' energy: -163.744 flat angles P-C4'-P energy: -136.100 tors. eta vs tors. theta energy: -260.512 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2652.056055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.056055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.543675 (E_RNA) where: Base-Base interactions energy: -1804.662 where: short stacking energy: -779.559 Base-Backbone interact. energy: 2.166 local terms energy: -852.047362 where: bonds (distance) C4'-P energy: -162.498 bonds (distance) P-C4' energy: -156.097 flat angles C4'-P-C4' energy: -164.689 flat angles P-C4'-P energy: -134.805 tors. eta vs tors. theta energy: -233.958 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2503.343488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.343488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.304273 (E_RNA) where: Base-Base interactions energy: -1715.879 where: short stacking energy: -739.079 Base-Backbone interact. energy: -1.203 local terms energy: -788.222088 where: bonds (distance) C4'-P energy: -139.317 bonds (distance) P-C4' energy: -159.693 flat angles C4'-P-C4' energy: -171.854 flat angles P-C4'-P energy: -104.017 tors. eta vs tors. theta energy: -213.341 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2395.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.410737 (E_RNA) where: Base-Base interactions energy: -1652.340 where: short stacking energy: -703.554 Base-Backbone interact. energy: -1.696 local terms energy: -747.375350 where: bonds (distance) C4'-P energy: -137.825 bonds (distance) P-C4' energy: -140.177 flat angles C4'-P-C4' energy: -165.338 flat angles P-C4'-P energy: -117.142 tors. eta vs tors. theta energy: -186.893 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2276.632335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.632335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.506660 (E_RNA) where: Base-Base interactions energy: -1561.427 where: short stacking energy: -645.684 Base-Backbone interact. energy: -0.931 local terms energy: -718.148185 where: bonds (distance) C4'-P energy: -137.502 bonds (distance) P-C4' energy: -146.409 flat angles C4'-P-C4' energy: -170.610 flat angles P-C4'-P energy: -92.602 tors. eta vs tors. theta energy: -171.025 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2201.559100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.559100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.681858 (E_RNA) where: Base-Base interactions energy: -1507.371 where: short stacking energy: -613.586 Base-Backbone interact. energy: -0.710 local terms energy: -697.600333 where: bonds (distance) C4'-P energy: -128.148 bonds (distance) P-C4' energy: -155.228 flat angles C4'-P-C4' energy: -163.165 flat angles P-C4'-P energy: -91.671 tors. eta vs tors. theta energy: -159.388 Dist. restrs. and SS energy: 4.123 (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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2020.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.275041 (E_RNA) where: Base-Base interactions energy: -1391.715 where: short stacking energy: -563.934 Base-Backbone interact. energy: -1.148 local terms energy: -635.412366 where: bonds (distance) C4'-P energy: -121.986 bonds (distance) P-C4' energy: -136.082 flat angles C4'-P-C4' energy: -127.532 flat angles P-C4'-P energy: -102.875 tors. eta vs tors. theta energy: -146.938 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1970.565736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.565736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.438833 (E_RNA) where: Base-Base interactions energy: -1399.540 where: short stacking energy: -558.609 Base-Backbone interact. energy: -1.419 local terms energy: -578.479131 where: bonds (distance) C4'-P energy: -121.032 bonds (distance) P-C4' energy: -135.054 flat angles C4'-P-C4' energy: -116.201 flat angles P-C4'-P energy: -58.460 tors. eta vs tors. theta energy: -147.732 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -3032.429427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.429427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.130293 (E_RNA) where: Base-Base interactions energy: -2078.347 where: short stacking energy: -890.481 Base-Backbone interact. energy: -5.403 local terms energy: -951.380375 where: bonds (distance) C4'-P energy: -175.285 bonds (distance) P-C4' energy: -185.601 flat angles C4'-P-C4' energy: -198.778 flat angles P-C4'-P energy: -128.267 tors. eta vs tors. theta energy: -263.449 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2914.127838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.996671 (E_RNA) where: Base-Base interactions energy: -1994.520 where: short stacking energy: -883.317 Base-Backbone interact. energy: -2.277 local terms energy: -928.199511 where: bonds (distance) C4'-P energy: -158.311 bonds (distance) P-C4' energy: -170.516 flat angles C4'-P-C4' energy: -193.979 flat angles P-C4'-P energy: -130.438 tors. eta vs tors. theta energy: -274.956 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2752.958922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.958922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.919656 (E_RNA) where: Base-Base interactions energy: -1897.392 where: short stacking energy: -790.789 Base-Backbone interact. energy: -3.148 local terms energy: -854.379530 where: bonds (distance) C4'-P energy: -147.906 bonds (distance) P-C4' energy: -160.612 flat angles C4'-P-C4' energy: -187.240 flat angles P-C4'-P energy: -116.847 tors. eta vs tors. theta energy: -241.776 Dist. restrs. and SS energy: 1.961 (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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2752.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.147101 (E_RNA) where: Base-Base interactions energy: -1871.833 where: short stacking energy: -812.587 Base-Backbone interact. energy: -5.063 local terms energy: -877.250891 where: bonds (distance) C4'-P energy: -158.486 bonds (distance) P-C4' energy: -157.632 flat angles C4'-P-C4' energy: -181.622 flat angles P-C4'-P energy: -135.849 tors. eta vs tors. theta energy: -243.662 Dist. restrs. and SS energy: 1.854 (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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2551.521302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.521302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.699956 (E_RNA) where: Base-Base interactions energy: -1749.784 where: short stacking energy: -729.572 Base-Backbone interact. energy: -0.787 local terms energy: -804.128306 where: bonds (distance) C4'-P energy: -154.227 bonds (distance) P-C4' energy: -153.915 flat angles C4'-P-C4' energy: -170.599 flat angles P-C4'-P energy: -120.086 tors. eta vs tors. theta energy: -205.302 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2424.403273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.403273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.456047 (E_RNA) where: Base-Base interactions energy: -1631.199 where: short stacking energy: -705.055 Base-Backbone interact. energy: 5.121 local terms energy: -804.377522 where: bonds (distance) C4'-P energy: -161.217 bonds (distance) P-C4' energy: -159.153 flat angles C4'-P-C4' energy: -154.898 flat angles P-C4'-P energy: -110.022 tors. eta vs tors. theta energy: -219.087 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2354.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.453454 (E_RNA) where: Base-Base interactions energy: -1583.614 where: short stacking energy: -680.618 Base-Backbone interact. energy: -3.739 local terms energy: -772.100019 where: bonds (distance) C4'-P energy: -134.996 bonds (distance) P-C4' energy: -164.419 flat angles C4'-P-C4' energy: -181.757 flat angles P-C4'-P energy: -95.923 tors. eta vs tors. theta energy: -195.006 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2218.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.431432 (E_RNA) where: Base-Base interactions energy: -1550.172 where: short stacking energy: -664.359 Base-Backbone interact. energy: -1.059 local terms energy: -674.200549 where: bonds (distance) C4'-P energy: -117.839 bonds (distance) P-C4' energy: -160.160 flat angles C4'-P-C4' energy: -129.502 flat angles P-C4'-P energy: -104.039 tors. eta vs tors. theta energy: -162.661 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2020.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.126169 (E_RNA) where: Base-Base interactions energy: -1384.257 where: short stacking energy: -561.860 Base-Backbone interact. energy: 2.275 local terms energy: -642.144232 where: bonds (distance) C4'-P energy: -119.425 bonds (distance) P-C4' energy: -137.955 flat angles C4'-P-C4' energy: -155.286 flat angles P-C4'-P energy: -86.678 tors. eta vs tors. theta energy: -142.800 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2029.303517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.303517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.746305 (E_RNA) where: Base-Base interactions energy: -1414.071 where: short stacking energy: -574.119 Base-Backbone interact. energy: 1.803 local terms energy: -622.478047 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -131.782 flat angles C4'-P-C4' energy: -135.302 flat angles P-C4'-P energy: -87.263 tors. eta vs tors. theta energy: -143.225 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -3043.393114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.393114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.957754 (E_RNA) where: Base-Base interactions energy: -2101.772 where: short stacking energy: -884.756 Base-Backbone interact. energy: -3.491 local terms energy: -939.694781 where: bonds (distance) C4'-P energy: -174.398 bonds (distance) P-C4' energy: -177.641 flat angles C4'-P-C4' energy: -185.770 flat angles P-C4'-P energy: -144.894 tors. eta vs tors. theta energy: -256.991 Dist. restrs. and SS energy: 1.565 (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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2907.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.127310 (E_RNA) where: Base-Base interactions energy: -2010.122 where: short stacking energy: -874.183 Base-Backbone interact. energy: -0.947 local terms energy: -906.057877 where: bonds (distance) C4'-P energy: -166.591 bonds (distance) P-C4' energy: -151.226 flat angles C4'-P-C4' energy: -204.486 flat angles P-C4'-P energy: -124.948 tors. eta vs tors. theta energy: -258.807 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2762.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.515413 (E_RNA) where: Base-Base interactions energy: -1922.143 where: short stacking energy: -820.717 Base-Backbone interact. energy: -3.002 local terms energy: -840.369919 where: bonds (distance) C4'-P energy: -140.775 bonds (distance) P-C4' energy: -158.821 flat angles C4'-P-C4' energy: -185.686 flat angles P-C4'-P energy: -116.828 tors. eta vs tors. theta energy: -238.260 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2711.465789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.465789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.197354 (E_RNA) where: Base-Base interactions energy: -1848.901 where: short stacking energy: -812.811 Base-Backbone interact. energy: -4.559 local terms energy: -860.737561 where: bonds (distance) C4'-P energy: -160.360 bonds (distance) P-C4' energy: -161.689 flat angles C4'-P-C4' energy: -183.628 flat angles P-C4'-P energy: -116.530 tors. eta vs tors. theta energy: -238.531 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2566.453584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.453584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.422212 (E_RNA) where: Base-Base interactions energy: -1785.113 where: short stacking energy: -743.585 Base-Backbone interact. energy: 1.068 local terms energy: -786.376939 where: bonds (distance) C4'-P energy: -147.365 bonds (distance) P-C4' energy: -143.538 flat angles C4'-P-C4' energy: -166.920 flat angles P-C4'-P energy: -110.230 tors. eta vs tors. theta energy: -218.324 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2482.098900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.098900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.471944 (E_RNA) where: Base-Base interactions energy: -1660.208 where: short stacking energy: -716.712 Base-Backbone interact. energy: 4.671 local terms energy: -829.934952 where: bonds (distance) C4'-P energy: -153.193 bonds (distance) P-C4' energy: -169.800 flat angles C4'-P-C4' energy: -177.473 flat angles P-C4'-P energy: -117.256 tors. eta vs tors. theta energy: -212.213 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2302.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.321940 (E_RNA) where: Base-Base interactions energy: -1538.745 where: short stacking energy: -675.814 Base-Backbone interact. energy: -2.535 local terms energy: -764.041192 where: bonds (distance) C4'-P energy: -146.831 bonds (distance) P-C4' energy: -165.623 flat angles C4'-P-C4' energy: -152.572 flat angles P-C4'-P energy: -108.247 tors. eta vs tors. theta energy: -190.769 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2196.079958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.079958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.890970 (E_RNA) where: Base-Base interactions energy: -1508.470 where: short stacking energy: -626.237 Base-Backbone interact. energy: -3.209 local terms energy: -688.211253 where: bonds (distance) C4'-P energy: -125.650 bonds (distance) P-C4' energy: -145.556 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -180.791 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2120.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.429664 (E_RNA) where: Base-Base interactions energy: -1443.863 where: short stacking energy: -582.210 Base-Backbone interact. energy: -3.032 local terms energy: -677.534053 where: bonds (distance) C4'-P energy: -131.764 bonds (distance) P-C4' energy: -133.865 flat angles C4'-P-C4' energy: -163.993 flat angles P-C4'-P energy: -89.434 tors. eta vs tors. theta energy: -158.477 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -2004.811180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.204079 (E_RNA) where: Base-Base interactions energy: -1404.992 where: short stacking energy: -548.593 Base-Backbone interact. energy: 8.807 local terms energy: -614.019501 where: bonds (distance) C4'-P energy: -126.630 bonds (distance) P-C4' energy: -135.029 flat angles C4'-P-C4' energy: -135.565 flat angles P-C4'-P energy: -87.677 tors. eta vs tors. theta energy: -129.118 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3053.107270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.107270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.892368 (E_RNA) where: Base-Base interactions energy: -2082.722 where: short stacking energy: -906.960 Base-Backbone interact. energy: -1.900 local terms energy: -970.269983 where: bonds (distance) C4'-P energy: -175.719 bonds (distance) P-C4' energy: -174.233 flat angles C4'-P-C4' energy: -205.094 flat angles P-C4'-P energy: -137.808 tors. eta vs tors. theta energy: -277.416 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2891.762908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.762908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.447929 (E_RNA) where: Base-Base interactions energy: -1967.377 where: short stacking energy: -854.687 Base-Backbone interact. energy: -2.795 local terms energy: -931.275606 where: bonds (distance) C4'-P energy: -174.757 bonds (distance) P-C4' energy: -181.624 flat angles C4'-P-C4' energy: -186.917 flat angles P-C4'-P energy: -129.389 tors. eta vs tors. theta energy: -258.588 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2740.167813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.167813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.046143 (E_RNA) where: Base-Base interactions energy: -1880.712 where: short stacking energy: -797.521 Base-Backbone interact. energy: -3.851 local terms energy: -859.483044 where: bonds (distance) C4'-P energy: -139.987 bonds (distance) P-C4' energy: -157.334 flat angles C4'-P-C4' energy: -187.499 flat angles P-C4'-P energy: -127.883 tors. eta vs tors. theta energy: -246.780 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2689.448311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.448311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.111324 (E_RNA) where: Base-Base interactions energy: -1900.475 where: short stacking energy: -815.137 Base-Backbone interact. energy: -1.134 local terms energy: -789.502450 where: bonds (distance) C4'-P energy: -152.981 bonds (distance) P-C4' energy: -137.489 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -105.685 tors. eta vs tors. theta energy: -227.404 Dist. restrs. and SS energy: 1.663 (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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2574.472170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.472170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.349572 (E_RNA) where: Base-Base interactions energy: -1780.112 where: short stacking energy: -777.820 Base-Backbone interact. energy: -1.995 local terms energy: -796.243251 where: bonds (distance) C4'-P energy: -140.299 bonds (distance) P-C4' energy: -176.452 flat angles C4'-P-C4' energy: -164.181 flat angles P-C4'-P energy: -112.124 tors. eta vs tors. theta energy: -203.187 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2419.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.410196 (E_RNA) where: Base-Base interactions energy: -1671.056 where: short stacking energy: -712.540 Base-Backbone interact. energy: 0.508 local terms energy: -752.861591 where: bonds (distance) C4'-P energy: -153.026 bonds (distance) P-C4' energy: -137.532 flat angles C4'-P-C4' energy: -149.572 flat angles P-C4'-P energy: -106.092 tors. eta vs tors. theta energy: -206.639 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2300.198752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.198752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.706466 (E_RNA) where: Base-Base interactions energy: -1576.798 where: short stacking energy: -653.041 Base-Backbone interact. energy: -0.001 local terms energy: -727.907029 where: bonds (distance) C4'-P energy: -133.621 bonds (distance) P-C4' energy: -138.401 flat angles C4'-P-C4' energy: -170.217 flat angles P-C4'-P energy: -94.178 tors. eta vs tors. theta energy: -191.490 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2194.973864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.973864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.393348 (E_RNA) where: Base-Base interactions energy: -1532.104 where: short stacking energy: -626.148 Base-Backbone interact. energy: -3.681 local terms energy: -662.608821 where: bonds (distance) C4'-P energy: -139.163 bonds (distance) P-C4' energy: -104.247 flat angles C4'-P-C4' energy: -157.102 flat angles P-C4'-P energy: -98.369 tors. eta vs tors. theta energy: -163.728 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2084.304784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.304784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.322683 (E_RNA) where: Base-Base interactions energy: -1435.438 where: short stacking energy: -598.355 Base-Backbone interact. energy: 1.961 local terms energy: -661.845761 where: bonds (distance) C4'-P energy: -145.563 bonds (distance) P-C4' energy: -136.555 flat angles C4'-P-C4' energy: -158.116 flat angles P-C4'-P energy: -78.682 tors. eta vs tors. theta energy: -142.930 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1960.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.772178 (E_RNA) where: Base-Base interactions energy: -1307.364 where: short stacking energy: -523.770 Base-Backbone interact. energy: -2.295 local terms energy: -659.113589 where: bonds (distance) C4'-P energy: -150.859 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -141.568 flat angles P-C4'-P energy: -99.307 tors. eta vs tors. theta energy: -129.969 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -3036.301809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.764032 (E_RNA) where: Base-Base interactions energy: -2102.142 where: short stacking energy: -904.602 Base-Backbone interact. energy: 0.826 local terms energy: -937.448226 where: bonds (distance) C4'-P energy: -171.027 bonds (distance) P-C4' energy: -163.256 flat angles C4'-P-C4' energy: -201.706 flat angles P-C4'-P energy: -132.532 tors. eta vs tors. theta energy: -268.928 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2931.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.227745 (E_RNA) where: Base-Base interactions energy: -2005.456 where: short stacking energy: -883.558 Base-Backbone interact. energy: -4.425 local terms energy: -932.346609 where: bonds (distance) C4'-P energy: -172.333 bonds (distance) P-C4' energy: -156.686 flat angles C4'-P-C4' energy: -192.021 flat angles P-C4'-P energy: -141.196 tors. eta vs tors. theta energy: -270.110 Dist. restrs. and SS energy: 10.259 (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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2709.856500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.856500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.008638 (E_RNA) where: Base-Base interactions energy: -1864.665 where: short stacking energy: -813.773 Base-Backbone interact. energy: 2.963 local terms energy: -851.306441 where: bonds (distance) C4'-P energy: -156.429 bonds (distance) P-C4' energy: -145.992 flat angles C4'-P-C4' energy: -182.207 flat angles P-C4'-P energy: -134.955 tors. eta vs tors. theta energy: -231.723 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2658.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.239236 (E_RNA) where: Base-Base interactions energy: -1814.278 where: short stacking energy: -773.249 Base-Backbone interact. energy: -3.785 local terms energy: -843.176093 where: bonds (distance) C4'-P energy: -148.095 bonds (distance) P-C4' energy: -164.632 flat angles C4'-P-C4' energy: -192.271 flat angles P-C4'-P energy: -109.191 tors. eta vs tors. theta energy: -228.988 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2530.991633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.664208 (E_RNA) where: Base-Base interactions energy: -1759.465 where: short stacking energy: -701.761 Base-Backbone interact. energy: 1.718 local terms energy: -775.917162 where: bonds (distance) C4'-P energy: -138.252 bonds (distance) P-C4' energy: -149.878 flat angles C4'-P-C4' energy: -178.911 flat angles P-C4'-P energy: -100.174 tors. eta vs tors. theta energy: -208.703 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2400.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.684420 (E_RNA) where: Base-Base interactions energy: -1675.960 where: short stacking energy: -706.869 Base-Backbone interact. energy: -1.045 local terms energy: -727.679657 where: bonds (distance) C4'-P energy: -130.138 bonds (distance) P-C4' energy: -134.803 flat angles C4'-P-C4' energy: -164.647 flat angles P-C4'-P energy: -101.704 tors. eta vs tors. theta energy: -196.388 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2302.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.990161 (E_RNA) where: Base-Base interactions energy: -1602.280 where: short stacking energy: -674.648 Base-Backbone interact. energy: -3.164 local terms energy: -701.545355 where: bonds (distance) C4'-P energy: -107.475 bonds (distance) P-C4' energy: -145.459 flat angles C4'-P-C4' energy: -174.416 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -186.297 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2187.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.994869 (E_RNA) where: Base-Base interactions energy: -1504.063 where: short stacking energy: -616.967 Base-Backbone interact. energy: -4.753 local terms energy: -683.179222 where: bonds (distance) C4'-P energy: -140.589 bonds (distance) P-C4' energy: -143.941 flat angles C4'-P-C4' energy: -141.706 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -160.908 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2095.447998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.447998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.748814 (E_RNA) where: Base-Base interactions energy: -1454.089 where: short stacking energy: -592.118 Base-Backbone interact. energy: -1.920 local terms energy: -647.740677 where: bonds (distance) C4'-P energy: -136.916 bonds (distance) P-C4' energy: -107.402 flat angles C4'-P-C4' energy: -157.640 flat angles P-C4'-P energy: -105.892 tors. eta vs tors. theta energy: -139.890 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1968.316797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.316797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.914858 (E_RNA) where: Base-Base interactions energy: -1353.067 where: short stacking energy: -551.934 Base-Backbone interact. energy: -1.380 local terms energy: -618.468593 where: bonds (distance) C4'-P energy: -134.888 bonds (distance) P-C4' energy: -103.675 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -90.129 tors. eta vs tors. theta energy: -141.441 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -3054.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.287566 (E_RNA) where: Base-Base interactions energy: -2138.069 where: short stacking energy: -928.993 Base-Backbone interact. energy: -2.080 local terms energy: -916.138459 where: bonds (distance) C4'-P energy: -158.517 bonds (distance) P-C4' energy: -160.409 flat angles C4'-P-C4' energy: -200.886 flat angles P-C4'-P energy: -134.916 tors. eta vs tors. theta energy: -261.410 Dist. restrs. and SS energy: 1.487 (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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2898.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.767028 (E_RNA) where: Base-Base interactions energy: -1994.279 where: short stacking energy: -873.189 Base-Backbone interact. energy: 2.669 local terms energy: -916.156680 where: bonds (distance) C4'-P energy: -174.796 bonds (distance) P-C4' energy: -166.266 flat angles C4'-P-C4' energy: -189.066 flat angles P-C4'-P energy: -132.755 tors. eta vs tors. theta energy: -253.274 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2731.610413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.610413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.558349 (E_RNA) where: Base-Base interactions energy: -1853.314 where: short stacking energy: -805.160 Base-Backbone interact. energy: -1.363 local terms energy: -879.881335 where: bonds (distance) C4'-P energy: -177.394 bonds (distance) P-C4' energy: -163.531 flat angles C4'-P-C4' energy: -168.396 flat angles P-C4'-P energy: -129.586 tors. eta vs tors. theta energy: -240.975 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2655.524740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.524740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.157104 (E_RNA) where: Base-Base interactions energy: -1836.756 where: short stacking energy: -783.322 Base-Backbone interact. energy: -4.549 local terms energy: -815.851906 where: bonds (distance) C4'-P energy: -151.233 bonds (distance) P-C4' energy: -136.154 flat angles C4'-P-C4' energy: -185.833 flat angles P-C4'-P energy: -120.507 tors. eta vs tors. theta energy: -222.125 Dist. restrs. and SS energy: 1.632 (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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2501.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.833738 (E_RNA) where: Base-Base interactions energy: -1698.840 where: short stacking energy: -694.763 Base-Backbone interact. energy: 2.069 local terms energy: -809.062712 where: bonds (distance) C4'-P energy: -149.449 bonds (distance) P-C4' energy: -158.931 flat angles C4'-P-C4' energy: -176.571 flat angles P-C4'-P energy: -130.588 tors. eta vs tors. theta energy: -193.524 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2389.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.907968 (E_RNA) where: Base-Base interactions energy: -1637.644 where: short stacking energy: -680.834 Base-Backbone interact. energy: -5.262 local terms energy: -751.002205 where: bonds (distance) C4'-P energy: -125.439 bonds (distance) P-C4' energy: -166.830 flat angles C4'-P-C4' energy: -171.011 flat angles P-C4'-P energy: -105.641 tors. eta vs tors. theta energy: -182.081 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2314.882789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.882789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.425133 (E_RNA) where: Base-Base interactions energy: -1587.415 where: short stacking energy: -642.017 Base-Backbone interact. energy: -0.586 local terms energy: -730.424329 where: bonds (distance) C4'-P energy: -149.469 bonds (distance) P-C4' energy: -155.569 flat angles C4'-P-C4' energy: -167.965 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -171.460 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2155.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.017821 (E_RNA) where: Base-Base interactions energy: -1503.997 where: short stacking energy: -632.011 Base-Backbone interact. energy: 2.552 local terms energy: -664.572912 where: bonds (distance) C4'-P energy: -130.346 bonds (distance) P-C4' energy: -130.199 flat angles C4'-P-C4' energy: -148.299 flat angles P-C4'-P energy: -103.994 tors. eta vs tors. theta energy: -151.735 Dist. restrs. and SS energy: 10.612 (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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2156.964207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.964207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.928397 (E_RNA) where: Base-Base interactions energy: -1475.866 where: short stacking energy: -614.038 Base-Backbone interact. energy: 3.218 local terms energy: -687.280395 where: bonds (distance) C4'-P energy: -145.812 bonds (distance) P-C4' energy: -133.013 flat angles C4'-P-C4' energy: -145.203 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -168.900 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1990.333677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.333677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.040233 (E_RNA) where: Base-Base interactions energy: -1401.022 where: short stacking energy: -562.563 Base-Backbone interact. energy: 3.674 local terms energy: -599.691704 where: bonds (distance) C4'-P energy: -93.998 bonds (distance) P-C4' energy: -136.944 flat angles C4'-P-C4' energy: -160.870 flat angles P-C4'-P energy: -73.899 tors. eta vs tors. theta energy: -133.981 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3051.088773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.581517 (E_RNA) where: Base-Base interactions energy: -2091.429 where: short stacking energy: -874.142 Base-Backbone interact. energy: -5.446 local terms energy: -955.706462 where: bonds (distance) C4'-P energy: -169.113 bonds (distance) P-C4' energy: -171.189 flat angles C4'-P-C4' energy: -209.075 flat angles P-C4'-P energy: -140.401 tors. eta vs tors. theta energy: -265.928 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2909.540191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.540191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.680438 (E_RNA) where: Base-Base interactions energy: -2003.185 where: short stacking energy: -865.586 Base-Backbone interact. energy: -2.590 local terms energy: -910.905144 where: bonds (distance) C4'-P energy: -165.696 bonds (distance) P-C4' energy: -176.046 flat angles C4'-P-C4' energy: -183.482 flat angles P-C4'-P energy: -132.941 tors. eta vs tors. theta energy: -252.739 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2767.584305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.584305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.919859 (E_RNA) where: Base-Base interactions energy: -1863.216 where: short stacking energy: -810.724 Base-Backbone interact. energy: -3.480 local terms energy: -903.224798 where: bonds (distance) C4'-P energy: -162.619 bonds (distance) P-C4' energy: -167.639 flat angles C4'-P-C4' energy: -198.978 flat angles P-C4'-P energy: -125.524 tors. eta vs tors. theta energy: -248.465 Dist. restrs. and SS energy: 2.336 (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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2674.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.089655 (E_RNA) where: Base-Base interactions energy: -1827.332 where: short stacking energy: -777.433 Base-Backbone interact. energy: -2.779 local terms energy: -847.978395 where: bonds (distance) C4'-P energy: -151.985 bonds (distance) P-C4' energy: -166.717 flat angles C4'-P-C4' energy: -181.246 flat angles P-C4'-P energy: -118.625 tors. eta vs tors. theta energy: -229.405 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2545.466170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.466170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.346878 (E_RNA) where: Base-Base interactions energy: -1751.582 where: short stacking energy: -762.139 Base-Backbone interact. energy: 4.793 local terms energy: -801.558467 where: bonds (distance) C4'-P energy: -148.114 bonds (distance) P-C4' energy: -150.314 flat angles C4'-P-C4' energy: -182.779 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -215.674 Dist. restrs. and SS energy: 2.881 (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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2444.257974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.257974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.936743 (E_RNA) where: Base-Base interactions energy: -1680.093 where: short stacking energy: -682.828 Base-Backbone interact. energy: -3.541 local terms energy: -766.303238 where: bonds (distance) C4'-P energy: -138.275 bonds (distance) P-C4' energy: -136.385 flat angles C4'-P-C4' energy: -169.821 flat angles P-C4'-P energy: -112.436 tors. eta vs tors. theta energy: -209.386 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2284.119344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.119344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.323978 (E_RNA) where: Base-Base interactions energy: -1573.188 where: short stacking energy: -663.388 Base-Backbone interact. energy: -1.377 local terms energy: -712.759416 where: bonds (distance) C4'-P energy: -121.473 bonds (distance) P-C4' energy: -140.954 flat angles C4'-P-C4' energy: -171.163 flat angles P-C4'-P energy: -93.758 tors. eta vs tors. theta energy: -185.411 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2112.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.412314 (E_RNA) where: Base-Base interactions energy: -1454.732 where: short stacking energy: -585.239 Base-Backbone interact. energy: -1.720 local terms energy: -666.959837 where: bonds (distance) C4'-P energy: -130.677 bonds (distance) P-C4' energy: -146.080 flat angles C4'-P-C4' energy: -148.083 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -143.118 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2171.816157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.816157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.310994 (E_RNA) where: Base-Base interactions energy: -1508.697 where: short stacking energy: -634.504 Base-Backbone interact. energy: 1.055 local terms energy: -668.669278 where: bonds (distance) C4'-P energy: -116.691 bonds (distance) P-C4' energy: -125.803 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -108.669 tors. eta vs tors. theta energy: -169.721 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1941.131572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.131572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.931888 (E_RNA) where: Base-Base interactions energy: -1334.468 where: short stacking energy: -549.777 Base-Backbone interact. energy: 1.285 local terms energy: -617.748447 where: bonds (distance) C4'-P energy: -136.043 bonds (distance) P-C4' energy: -148.256 flat angles C4'-P-C4' energy: -145.817 flat angles P-C4'-P energy: -67.766 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3024.653816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.653816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.398221 (E_RNA) where: Base-Base interactions energy: -2103.739 where: short stacking energy: -916.806 Base-Backbone interact. energy: -0.240 local terms energy: -922.418278 where: bonds (distance) C4'-P energy: -162.759 bonds (distance) P-C4' energy: -170.884 flat angles C4'-P-C4' energy: -201.508 flat angles P-C4'-P energy: -121.631 tors. eta vs tors. theta energy: -265.635 Dist. restrs. and SS energy: 1.744 (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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2932.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.798333 (E_RNA) where: Base-Base interactions energy: -2012.450 where: short stacking energy: -871.966 Base-Backbone interact. energy: -2.047 local terms energy: -926.300958 where: bonds (distance) C4'-P energy: -155.620 bonds (distance) P-C4' energy: -179.729 flat angles C4'-P-C4' energy: -188.289 flat angles P-C4'-P energy: -132.331 tors. eta vs tors. theta energy: -270.333 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2761.606586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.606586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.123648 (E_RNA) where: Base-Base interactions energy: -1880.260 where: short stacking energy: -800.121 Base-Backbone interact. energy: -4.715 local terms energy: -878.148271 where: bonds (distance) C4'-P energy: -169.512 bonds (distance) P-C4' energy: -150.554 flat angles C4'-P-C4' energy: -184.623 flat angles P-C4'-P energy: -131.210 tors. eta vs tors. theta energy: -242.250 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2696.092218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.092218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.072983 (E_RNA) where: Base-Base interactions energy: -1841.798 where: short stacking energy: -791.046 Base-Backbone interact. energy: -1.374 local terms energy: -855.900409 where: bonds (distance) C4'-P energy: -153.424 bonds (distance) P-C4' energy: -166.255 flat angles C4'-P-C4' energy: -195.021 flat angles P-C4'-P energy: -109.060 tors. eta vs tors. theta energy: -232.141 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2573.450904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.450904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.374558 (E_RNA) where: Base-Base interactions energy: -1763.048 where: short stacking energy: -761.098 Base-Backbone interact. energy: -3.048 local terms energy: -816.278541 where: bonds (distance) C4'-P energy: -133.716 bonds (distance) P-C4' energy: -147.891 flat angles C4'-P-C4' energy: -183.402 flat angles P-C4'-P energy: -122.111 tors. eta vs tors. theta energy: -229.159 Dist. restrs. and SS energy: 8.924 (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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2409.206395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.206395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.904904 (E_RNA) where: Base-Base interactions energy: -1623.875 where: short stacking energy: -697.729 Base-Backbone interact. energy: 2.651 local terms energy: -791.680762 where: bonds (distance) C4'-P energy: -138.363 bonds (distance) P-C4' energy: -140.349 flat angles C4'-P-C4' energy: -169.441 flat angles P-C4'-P energy: -135.831 tors. eta vs tors. theta energy: -207.698 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2344.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.180187 (E_RNA) where: Base-Base interactions energy: -1635.841 where: short stacking energy: -670.880 Base-Backbone interact. energy: -2.161 local terms energy: -711.177885 where: bonds (distance) C4'-P energy: -128.614 bonds (distance) P-C4' energy: -148.239 flat angles C4'-P-C4' energy: -168.707 flat angles P-C4'-P energy: -88.540 tors. eta vs tors. theta energy: -177.077 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2185.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.303253 (E_RNA) where: Base-Base interactions energy: -1506.477 where: short stacking energy: -616.448 Base-Backbone interact. energy: 6.061 local terms energy: -689.886733 where: bonds (distance) C4'-P energy: -142.735 bonds (distance) P-C4' energy: -148.388 flat angles C4'-P-C4' energy: -144.825 flat angles P-C4'-P energy: -88.202 tors. eta vs tors. theta energy: -165.736 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2077.540447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.540447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.980540 (E_RNA) where: Base-Base interactions energy: -1399.666 where: short stacking energy: -569.236 Base-Backbone interact. energy: 3.303 local terms energy: -694.617709 where: bonds (distance) C4'-P energy: -140.679 bonds (distance) P-C4' energy: -146.353 flat angles C4'-P-C4' energy: -155.455 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -158.100 Dist. restrs. and SS energy: 13.440 (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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1974.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.760006 (E_RNA) where: Base-Base interactions energy: -1360.037 where: short stacking energy: -558.337 Base-Backbone interact. energy: -3.271 local terms energy: -617.452336 where: bonds (distance) C4'-P energy: -114.604 bonds (distance) P-C4' energy: -150.592 flat angles C4'-P-C4' energy: -134.725 flat angles P-C4'-P energy: -76.895 tors. eta vs tors. theta energy: -140.636 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3033.097414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.097414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.208262 (E_RNA) where: Base-Base interactions energy: -2106.336 where: short stacking energy: -888.320 Base-Backbone interact. energy: -1.183 local terms energy: -927.689570 where: bonds (distance) C4'-P energy: -152.617 bonds (distance) P-C4' energy: -172.933 flat angles C4'-P-C4' energy: -202.352 flat angles P-C4'-P energy: -143.624 tors. eta vs tors. theta energy: -256.164 Dist. restrs. and SS energy: 2.111 (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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2912.285682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.285682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.444916 (E_RNA) where: Base-Base interactions energy: -1995.200 where: short stacking energy: -868.490 Base-Backbone interact. energy: -2.366 local terms energy: -924.879050 where: bonds (distance) C4'-P energy: -166.078 bonds (distance) P-C4' energy: -161.927 flat angles C4'-P-C4' energy: -203.151 flat angles P-C4'-P energy: -130.370 tors. eta vs tors. theta energy: -263.354 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2758.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.343990 (E_RNA) where: Base-Base interactions energy: -1862.986 where: short stacking energy: -815.575 Base-Backbone interact. energy: -1.549 local terms energy: -895.809503 where: bonds (distance) C4'-P energy: -166.656 bonds (distance) P-C4' energy: -161.348 flat angles C4'-P-C4' energy: -193.892 flat angles P-C4'-P energy: -130.877 tors. eta vs tors. theta energy: -243.036 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2669.162252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.162252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.557523 (E_RNA) where: Base-Base interactions energy: -1800.052 where: short stacking energy: -772.312 Base-Backbone interact. energy: -1.868 local terms energy: -869.637352 where: bonds (distance) C4'-P energy: -168.989 bonds (distance) P-C4' energy: -165.352 flat angles C4'-P-C4' energy: -179.966 flat angles P-C4'-P energy: -123.056 tors. eta vs tors. theta energy: -232.275 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2613.164367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.164367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.962066 (E_RNA) where: Base-Base interactions energy: -1788.359 where: short stacking energy: -752.085 Base-Backbone interact. energy: -3.085 local terms energy: -825.518930 where: bonds (distance) C4'-P energy: -178.008 bonds (distance) P-C4' energy: -149.660 flat angles C4'-P-C4' energy: -169.398 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -233.434 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2417.110547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.110547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.640252 (E_RNA) where: Base-Base interactions energy: -1652.649 where: short stacking energy: -693.361 Base-Backbone interact. energy: -2.028 local terms energy: -765.962923 where: bonds (distance) C4'-P energy: -157.325 bonds (distance) P-C4' energy: -157.370 flat angles C4'-P-C4' energy: -148.804 flat angles P-C4'-P energy: -94.988 tors. eta vs tors. theta energy: -207.477 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2324.259424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.259424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.851265 (E_RNA) where: Base-Base interactions energy: -1607.853 where: short stacking energy: -667.046 Base-Backbone interact. energy: 1.830 local terms energy: -722.828777 where: bonds (distance) C4'-P energy: -123.719 bonds (distance) P-C4' energy: -126.899 flat angles C4'-P-C4' energy: -173.864 flat angles P-C4'-P energy: -112.105 tors. eta vs tors. theta energy: -186.242 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2182.462127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.462127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.162575 (E_RNA) where: Base-Base interactions energy: -1510.125 where: short stacking energy: -602.831 Base-Backbone interact. energy: 1.927 local terms energy: -679.963835 where: bonds (distance) C4'-P energy: -124.675 bonds (distance) P-C4' energy: -143.695 flat angles C4'-P-C4' energy: -143.505 flat angles P-C4'-P energy: -99.242 tors. eta vs tors. theta energy: -168.847 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2032.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.788311 (E_RNA) where: Base-Base interactions energy: -1380.732 where: short stacking energy: -592.721 Base-Backbone interact. energy: -2.803 local terms energy: -661.254027 where: bonds (distance) C4'-P energy: -139.218 bonds (distance) P-C4' energy: -126.481 flat angles C4'-P-C4' energy: -158.670 flat angles P-C4'-P energy: -97.082 tors. eta vs tors. theta energy: -139.803 Dist. restrs. and SS energy: 12.562 (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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -2052.563043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.563043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.939998 (E_RNA) where: Base-Base interactions energy: -1444.464 where: short stacking energy: -556.597 Base-Backbone interact. energy: -0.408 local terms energy: -620.067686 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -145.672 flat angles P-C4'-P energy: -86.056 tors. eta vs tors. theta energy: -146.207 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3053.724646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.582640 (E_RNA) where: Base-Base interactions energy: -2113.842 where: short stacking energy: -921.744 Base-Backbone interact. energy: -2.303 local terms energy: -939.437535 where: bonds (distance) C4'-P energy: -175.867 bonds (distance) P-C4' energy: -163.284 flat angles C4'-P-C4' energy: -198.530 flat angles P-C4'-P energy: -126.952 tors. eta vs tors. theta energy: -274.805 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2916.715435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.715435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.168666 (E_RNA) where: Base-Base interactions energy: -2023.762 where: short stacking energy: -872.423 Base-Backbone interact. energy: -1.330 local terms energy: -901.076116 where: bonds (distance) C4'-P energy: -146.181 bonds (distance) P-C4' energy: -178.510 flat angles C4'-P-C4' energy: -190.048 flat angles P-C4'-P energy: -130.485 tors. eta vs tors. theta energy: -255.852 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2785.405351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.405351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.581443 (E_RNA) where: Base-Base interactions energy: -1903.285 where: short stacking energy: -810.482 Base-Backbone interact. energy: -3.087 local terms energy: -882.209454 where: bonds (distance) C4'-P energy: -157.484 bonds (distance) P-C4' energy: -161.963 flat angles C4'-P-C4' energy: -186.668 flat angles P-C4'-P energy: -134.304 tors. eta vs tors. theta energy: -241.791 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2612.223653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.223653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.287302 (E_RNA) where: Base-Base interactions energy: -1802.324 where: short stacking energy: -783.181 Base-Backbone interact. energy: -2.923 local terms energy: -810.040571 where: bonds (distance) C4'-P energy: -146.155 bonds (distance) P-C4' energy: -147.029 flat angles C4'-P-C4' energy: -177.653 flat angles P-C4'-P energy: -117.725 tors. eta vs tors. theta energy: -221.479 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2588.108032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.108032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.401243 (E_RNA) where: Base-Base interactions energy: -1784.101 where: short stacking energy: -739.136 Base-Backbone interact. energy: -2.147 local terms energy: -805.152909 where: bonds (distance) C4'-P energy: -155.254 bonds (distance) P-C4' energy: -152.228 flat angles C4'-P-C4' energy: -173.525 flat angles P-C4'-P energy: -102.671 tors. eta vs tors. theta energy: -221.475 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2374.533487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.533487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.041670 (E_RNA) where: Base-Base interactions energy: -1653.830 where: short stacking energy: -701.300 Base-Backbone interact. energy: -0.527 local terms energy: -725.683883 where: bonds (distance) C4'-P energy: -118.379 bonds (distance) P-C4' energy: -146.235 flat angles C4'-P-C4' energy: -156.712 flat angles P-C4'-P energy: -112.057 tors. eta vs tors. theta energy: -192.301 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: 417 Temperature: 1.200000 Total energy: -2268.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.394151 (E_RNA) where: Base-Base interactions energy: -1537.823 where: short stacking energy: -627.356 Base-Backbone interact. energy: 1.542 local terms energy: -737.113055 where: bonds (distance) C4'-P energy: -125.681 bonds (distance) P-C4' energy: -156.312 flat angles C4'-P-C4' energy: -170.334 flat angles P-C4'-P energy: -111.061 tors. eta vs tors. theta energy: -173.725 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2262.311981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.311981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.738054 (E_RNA) where: Base-Base interactions energy: -1571.756 where: short stacking energy: -648.264 Base-Backbone interact. energy: -3.119 local terms energy: -690.863112 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -135.847 flat angles C4'-P-C4' energy: -154.697 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -186.852 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2030.888863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.888863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.207275 (E_RNA) where: Base-Base interactions energy: -1383.692 where: short stacking energy: -552.893 Base-Backbone interact. energy: 0.577 local terms energy: -657.092218 where: bonds (distance) C4'-P energy: -110.369 bonds (distance) P-C4' energy: -129.254 flat angles C4'-P-C4' energy: -142.377 flat angles P-C4'-P energy: -112.581 tors. eta vs tors. theta energy: -162.511 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1977.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.601012 (E_RNA) where: Base-Base interactions energy: -1338.541 where: short stacking energy: -542.627 Base-Backbone interact. energy: 6.824 local terms energy: -653.884537 where: bonds (distance) C4'-P energy: -128.287 bonds (distance) P-C4' energy: -120.486 flat angles C4'-P-C4' energy: -142.629 flat angles P-C4'-P energy: -122.413 tors. eta vs tors. theta energy: -140.070 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3060.802576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.802576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.498938 (E_RNA) where: Base-Base interactions energy: -2120.817 where: short stacking energy: -895.933 Base-Backbone interact. energy: -0.564 local terms energy: -942.117760 where: bonds (distance) C4'-P energy: -175.439 bonds (distance) P-C4' energy: -165.394 flat angles C4'-P-C4' energy: -200.198 flat angles P-C4'-P energy: -132.609 tors. eta vs tors. theta energy: -268.479 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2907.489352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.489352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.929699 (E_RNA) where: Base-Base interactions energy: -2015.424 where: short stacking energy: -879.561 Base-Backbone interact. energy: -0.256 local terms energy: -901.249960 where: bonds (distance) C4'-P energy: -153.219 bonds (distance) P-C4' energy: -158.520 flat angles C4'-P-C4' energy: -200.196 flat angles P-C4'-P energy: -127.840 tors. eta vs tors. theta energy: -261.476 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2741.708290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.708290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.970986 (E_RNA) where: Base-Base interactions energy: -1867.729 where: short stacking energy: -813.324 Base-Backbone interact. energy: -2.912 local terms energy: -877.329776 where: bonds (distance) C4'-P energy: -169.131 bonds (distance) P-C4' energy: -147.396 flat angles C4'-P-C4' energy: -179.131 flat angles P-C4'-P energy: -131.023 tors. eta vs tors. theta energy: -250.649 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2601.069744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.720034 (E_RNA) where: Base-Base interactions energy: -1830.767 where: short stacking energy: -751.879 Base-Backbone interact. energy: 2.016 local terms energy: -774.969697 where: bonds (distance) C4'-P energy: -151.160 bonds (distance) P-C4' energy: -134.869 flat angles C4'-P-C4' energy: -165.463 flat angles P-C4'-P energy: -110.220 tors. eta vs tors. theta energy: -213.258 Dist. restrs. and SS energy: 2.650 (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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2550.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.799513 (E_RNA) where: Base-Base interactions energy: -1760.761 where: short stacking energy: -739.483 Base-Backbone interact. energy: -3.460 local terms energy: -790.577942 where: bonds (distance) C4'-P energy: -147.189 bonds (distance) P-C4' energy: -151.007 flat angles C4'-P-C4' energy: -163.560 flat angles P-C4'-P energy: -99.153 tors. eta vs tors. theta energy: -229.669 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2379.294397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.294397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.827879 (E_RNA) where: Base-Base interactions energy: -1628.562 where: short stacking energy: -701.613 Base-Backbone interact. energy: 0.673 local terms energy: -755.938793 where: bonds (distance) C4'-P energy: -151.039 bonds (distance) P-C4' energy: -137.214 flat angles C4'-P-C4' energy: -177.211 flat angles P-C4'-P energy: -92.101 tors. eta vs tors. theta energy: -198.374 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2346.727217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.727217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.027121 (E_RNA) where: Base-Base interactions energy: -1622.070 where: short stacking energy: -666.264 Base-Backbone interact. energy: -1.427 local terms energy: -728.530016 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -149.515 flat angles C4'-P-C4' energy: -167.445 flat angles P-C4'-P energy: -88.962 tors. eta vs tors. theta energy: -183.427 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2181.333188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.333188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.252941 (E_RNA) where: Base-Base interactions energy: -1505.221 where: short stacking energy: -639.297 Base-Backbone interact. energy: -4.583 local terms energy: -681.448616 where: bonds (distance) C4'-P energy: -138.933 bonds (distance) P-C4' energy: -151.769 flat angles C4'-P-C4' energy: -164.905 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -155.064 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2075.670108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.670108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.683679 (E_RNA) where: Base-Base interactions energy: -1442.328 where: short stacking energy: -589.660 Base-Backbone interact. energy: 7.425 local terms energy: -650.781305 where: bonds (distance) C4'-P energy: -121.859 bonds (distance) P-C4' energy: -128.615 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -97.982 tors. eta vs tors. theta energy: -164.685 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1991.932993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.932993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.679076 (E_RNA) where: Base-Base interactions energy: -1405.370 where: short stacking energy: -570.563 Base-Backbone interact. energy: -2.977 local terms energy: -591.331772 where: bonds (distance) C4'-P energy: -117.876 bonds (distance) P-C4' energy: -126.154 flat angles C4'-P-C4' energy: -146.944 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -136.890 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3047.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.022866 (E_RNA) where: Base-Base interactions energy: -2092.997 where: short stacking energy: -895.194 Base-Backbone interact. energy: -1.470 local terms energy: -954.556352 where: bonds (distance) C4'-P energy: -174.788 bonds (distance) P-C4' energy: -176.111 flat angles C4'-P-C4' energy: -202.730 flat angles P-C4'-P energy: -138.897 tors. eta vs tors. theta energy: -262.031 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2927.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.512851 (E_RNA) where: Base-Base interactions energy: -1996.359 where: short stacking energy: -889.256 Base-Backbone interact. energy: -2.380 local terms energy: -939.773040 where: bonds (distance) C4'-P energy: -171.485 bonds (distance) P-C4' energy: -179.798 flat angles C4'-P-C4' energy: -205.286 flat angles P-C4'-P energy: -123.210 tors. eta vs tors. theta energy: -259.994 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2766.942763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.942763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.727275 (E_RNA) where: Base-Base interactions energy: -1906.880 where: short stacking energy: -808.650 Base-Backbone interact. energy: -0.062 local terms energy: -863.784641 where: bonds (distance) C4'-P energy: -154.214 bonds (distance) P-C4' energy: -162.079 flat angles C4'-P-C4' energy: -177.797 flat angles P-C4'-P energy: -118.406 tors. eta vs tors. theta energy: -251.288 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2695.438487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.438487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.061851 (E_RNA) where: Base-Base interactions energy: -1843.377 where: short stacking energy: -819.953 Base-Backbone interact. energy: -0.644 local terms energy: -855.041416 where: bonds (distance) C4'-P energy: -165.246 bonds (distance) P-C4' energy: -152.423 flat angles C4'-P-C4' energy: -181.282 flat angles P-C4'-P energy: -109.786 tors. eta vs tors. theta energy: -246.304 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2540.327738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.327738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.958002 (E_RNA) where: Base-Base interactions energy: -1732.539 where: short stacking energy: -721.082 Base-Backbone interact. energy: -4.449 local terms energy: -805.969589 where: bonds (distance) C4'-P energy: -147.533 bonds (distance) P-C4' energy: -177.048 flat angles C4'-P-C4' energy: -170.104 flat angles P-C4'-P energy: -107.090 tors. eta vs tors. theta energy: -204.194 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2467.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.412599 (E_RNA) where: Base-Base interactions energy: -1694.910 where: short stacking energy: -721.105 Base-Backbone interact. energy: 0.308 local terms energy: -774.810394 where: bonds (distance) C4'-P energy: -144.064 bonds (distance) P-C4' energy: -142.507 flat angles C4'-P-C4' energy: -183.150 flat angles P-C4'-P energy: -101.301 tors. eta vs tors. theta energy: -203.788 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2318.666857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.666857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.038949 (E_RNA) where: Base-Base interactions energy: -1606.907 where: short stacking energy: -628.657 Base-Backbone interact. energy: 0.394 local terms energy: -716.526511 where: bonds (distance) C4'-P energy: -141.767 bonds (distance) P-C4' energy: -136.886 flat angles C4'-P-C4' energy: -164.303 flat angles P-C4'-P energy: -108.366 tors. eta vs tors. theta energy: -165.205 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2129.884224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.884224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.342416 (E_RNA) where: Base-Base interactions energy: -1475.961 where: short stacking energy: -607.558 Base-Backbone interact. energy: -0.355 local terms energy: -668.027156 where: bonds (distance) C4'-P energy: -150.809 bonds (distance) P-C4' energy: -132.253 flat angles C4'-P-C4' energy: -152.574 flat angles P-C4'-P energy: -79.109 tors. eta vs tors. theta energy: -153.282 Dist. restrs. and SS energy: 14.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2067.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.847638 (E_RNA) where: Base-Base interactions energy: -1448.638 where: short stacking energy: -564.608 Base-Backbone interact. energy: -0.113 local terms energy: -629.097180 where: bonds (distance) C4'-P energy: -113.769 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -166.030 flat angles P-C4'-P energy: -74.771 tors. eta vs tors. theta energy: -134.997 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1944.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.187097 (E_RNA) where: Base-Base interactions energy: -1326.537 where: short stacking energy: -549.821 Base-Backbone interact. energy: -1.080 local terms energy: -629.570630 where: bonds (distance) C4'-P energy: -140.457 bonds (distance) P-C4' energy: -101.401 flat angles C4'-P-C4' energy: -152.932 flat angles P-C4'-P energy: -91.739 tors. eta vs tors. theta energy: -143.042 Dist. restrs. and SS energy: 12.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -3079.739792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.739792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.817942 (E_RNA) where: Base-Base interactions energy: -2126.615 where: short stacking energy: -886.831 Base-Backbone interact. energy: -0.573 local terms energy: -953.630886 where: bonds (distance) C4'-P energy: -173.570 bonds (distance) P-C4' energy: -165.919 flat angles C4'-P-C4' energy: -209.548 flat angles P-C4'-P energy: -136.012 tors. eta vs tors. theta energy: -268.581 Dist. restrs. and SS energy: 1.078 (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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2908.460752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.460752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.321110 (E_RNA) where: Base-Base interactions energy: -2000.152 where: short stacking energy: -873.414 Base-Backbone interact. energy: -1.195 local terms energy: -915.973357 where: bonds (distance) C4'-P energy: -159.087 bonds (distance) P-C4' energy: -186.497 flat angles C4'-P-C4' energy: -181.617 flat angles P-C4'-P energy: -132.834 tors. eta vs tors. theta energy: -255.938 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2715.477831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.765634 (E_RNA) where: Base-Base interactions energy: -1842.535 where: short stacking energy: -781.174 Base-Backbone interact. energy: -2.881 local terms energy: -872.349766 where: bonds (distance) C4'-P energy: -142.700 bonds (distance) P-C4' energy: -169.055 flat angles C4'-P-C4' energy: -187.868 flat angles P-C4'-P energy: -123.893 tors. eta vs tors. theta energy: -248.833 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2703.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.315698 (E_RNA) where: Base-Base interactions energy: -1873.435 where: short stacking energy: -795.014 Base-Backbone interact. energy: -1.940 local terms energy: -831.940866 where: bonds (distance) C4'-P energy: -154.587 bonds (distance) P-C4' energy: -149.629 flat angles C4'-P-C4' energy: -173.788 flat angles P-C4'-P energy: -106.780 tors. eta vs tors. theta energy: -247.157 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2559.498550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.872206 (E_RNA) where: Base-Base interactions energy: -1746.646 where: short stacking energy: -748.748 Base-Backbone interact. energy: -1.990 local terms energy: -815.236202 where: bonds (distance) C4'-P energy: -151.820 bonds (distance) P-C4' energy: -162.705 flat angles C4'-P-C4' energy: -175.498 flat angles P-C4'-P energy: -113.538 tors. eta vs tors. theta energy: -211.676 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2452.090398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.090398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.262483 (E_RNA) where: Base-Base interactions energy: -1656.058 where: short stacking energy: -711.740 Base-Backbone interact. energy: -4.225 local terms energy: -793.979753 where: bonds (distance) C4'-P energy: -146.562 bonds (distance) P-C4' energy: -150.710 flat angles C4'-P-C4' energy: -172.496 flat angles P-C4'-P energy: -110.136 tors. eta vs tors. theta energy: -214.075 Dist. restrs. and SS energy: 2.172 (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: 420 Temperature: 1.200000 Total energy: -2335.800817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.800817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.982900 (E_RNA) where: Base-Base interactions energy: -1637.443 where: short stacking energy: -671.709 Base-Backbone interact. energy: 7.429 local terms energy: -711.968597 where: bonds (distance) C4'-P energy: -126.314 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -175.116 flat angles P-C4'-P energy: -98.551 tors. eta vs tors. theta energy: -185.889 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2159.914687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.914687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.942679 (E_RNA) where: Base-Base interactions energy: -1484.581 where: short stacking energy: -607.115 Base-Backbone interact. energy: 1.309 local terms energy: -701.671043 where: bonds (distance) C4'-P energy: -137.005 bonds (distance) P-C4' energy: -154.175 flat angles C4'-P-C4' energy: -144.329 flat angles P-C4'-P energy: -94.014 tors. eta vs tors. theta energy: -172.148 Dist. restrs. and SS energy: 25.028 (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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2094.812753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.812753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.380125 (E_RNA) where: Base-Base interactions energy: -1415.038 where: short stacking energy: -583.791 Base-Backbone interact. energy: -3.867 local terms energy: -681.475764 where: bonds (distance) C4'-P energy: -135.085 bonds (distance) P-C4' energy: -145.034 flat angles C4'-P-C4' energy: -139.368 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -155.630 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1985.996506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.996506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.245079 (E_RNA) where: Base-Base interactions energy: -1334.364 where: short stacking energy: -557.217 Base-Backbone interact. energy: 1.600 local terms energy: -670.481582 where: bonds (distance) C4'-P energy: -144.911 bonds (distance) P-C4' energy: -138.048 flat angles C4'-P-C4' energy: -156.672 flat angles P-C4'-P energy: -91.423 tors. eta vs tors. theta energy: -139.428 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3049.831699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.831699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.643393 (E_RNA) where: Base-Base interactions energy: -2129.328 where: short stacking energy: -899.914 Base-Backbone interact. energy: -0.767 local terms energy: -922.548372 where: bonds (distance) C4'-P energy: -155.858 bonds (distance) P-C4' energy: -169.134 flat angles C4'-P-C4' energy: -208.542 flat angles P-C4'-P energy: -131.421 tors. eta vs tors. theta energy: -257.594 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2887.883177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.883177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.712263 (E_RNA) where: Base-Base interactions energy: -1981.988 where: short stacking energy: -863.129 Base-Backbone interact. energy: -0.801 local terms energy: -912.923148 where: bonds (distance) C4'-P energy: -160.999 bonds (distance) P-C4' energy: -160.590 flat angles C4'-P-C4' energy: -193.087 flat angles P-C4'-P energy: -136.917 tors. eta vs tors. theta energy: -261.329 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2759.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.307921 (E_RNA) where: Base-Base interactions energy: -1884.970 where: short stacking energy: -790.412 Base-Backbone interact. energy: -0.742 local terms energy: -877.596581 where: bonds (distance) C4'-P energy: -163.236 bonds (distance) P-C4' energy: -168.943 flat angles C4'-P-C4' energy: -192.008 flat angles P-C4'-P energy: -126.207 tors. eta vs tors. theta energy: -227.202 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2714.345332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.345332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.868019 (E_RNA) where: Base-Base interactions energy: -1856.778 where: short stacking energy: -770.515 Base-Backbone interact. energy: -0.947 local terms energy: -861.143610 where: bonds (distance) C4'-P energy: -164.238 bonds (distance) P-C4' energy: -164.097 flat angles C4'-P-C4' energy: -179.677 flat angles P-C4'-P energy: -111.011 tors. eta vs tors. theta energy: -242.120 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2585.054134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.149291 (E_RNA) where: Base-Base interactions energy: -1797.730 where: short stacking energy: -758.037 Base-Backbone interact. energy: 1.378 local terms energy: -791.797484 where: bonds (distance) C4'-P energy: -140.730 bonds (distance) P-C4' energy: -140.868 flat angles C4'-P-C4' energy: -176.386 flat angles P-C4'-P energy: -113.508 tors. eta vs tors. theta energy: -220.305 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2449.824983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.824983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.782407 (E_RNA) where: Base-Base interactions energy: -1673.386 where: short stacking energy: -709.500 Base-Backbone interact. energy: -2.282 local terms energy: -777.114202 where: bonds (distance) C4'-P energy: -128.168 bonds (distance) P-C4' energy: -150.296 flat angles C4'-P-C4' energy: -181.447 flat angles P-C4'-P energy: -110.976 tors. eta vs tors. theta energy: -206.228 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2341.063762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.063762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.252491 (E_RNA) where: Base-Base interactions energy: -1647.154 where: short stacking energy: -666.768 Base-Backbone interact. energy: -3.903 local terms energy: -694.196039 where: bonds (distance) C4'-P energy: -119.094 bonds (distance) P-C4' energy: -142.254 flat angles C4'-P-C4' energy: -157.099 flat angles P-C4'-P energy: -101.607 tors. eta vs tors. theta energy: -174.142 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2199.228923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.228923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.407348 (E_RNA) where: Base-Base interactions energy: -1497.222 where: short stacking energy: -625.176 Base-Backbone interact. energy: 1.419 local terms energy: -708.604642 where: bonds (distance) C4'-P energy: -130.728 bonds (distance) P-C4' energy: -158.161 flat angles C4'-P-C4' energy: -147.990 flat angles P-C4'-P energy: -103.801 tors. eta vs tors. theta energy: -167.924 Dist. restrs. and SS energy: 5.178 (S_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: 421 Temperature: 1.300000 Total energy: -2066.516786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.516786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.901830 (E_RNA) where: Base-Base interactions energy: -1408.495 where: short stacking energy: -584.664 Base-Backbone interact. energy: 1.566 local terms energy: -674.973461 where: bonds (distance) C4'-P energy: -141.247 bonds (distance) P-C4' energy: -147.048 flat angles C4'-P-C4' energy: -153.240 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -143.693 Dist. restrs. and SS energy: 15.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1916.255254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.255254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.932343 (E_RNA) where: Base-Base interactions energy: -1336.941 where: short stacking energy: -529.554 Base-Backbone interact. energy: 2.089 local terms energy: -587.080469 where: bonds (distance) C4'-P energy: -141.611 bonds (distance) P-C4' energy: -101.346 flat angles C4'-P-C4' energy: -142.639 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -122.005 Dist. restrs. and SS energy: 5.677 (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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3054.529855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.529855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.345568 (E_RNA) where: Base-Base interactions energy: -2115.574 where: short stacking energy: -899.263 Base-Backbone interact. energy: -1.981 local terms energy: -939.790590 where: bonds (distance) C4'-P energy: -185.941 bonds (distance) P-C4' energy: -151.460 flat angles C4'-P-C4' energy: -197.335 flat angles P-C4'-P energy: -140.937 tors. eta vs tors. theta energy: -264.118 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2894.547469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.749923 (E_RNA) where: Base-Base interactions energy: -1982.966 where: short stacking energy: -850.028 Base-Backbone interact. energy: -3.917 local terms energy: -915.866188 where: bonds (distance) C4'-P energy: -157.911 bonds (distance) P-C4' energy: -171.636 flat angles C4'-P-C4' energy: -194.959 flat angles P-C4'-P energy: -127.671 tors. eta vs tors. theta energy: -263.688 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2783.039280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.039280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.905025 (E_RNA) where: Base-Base interactions energy: -1903.818 where: short stacking energy: -842.960 Base-Backbone interact. energy: -0.755 local terms energy: -880.332077 where: bonds (distance) C4'-P energy: -138.018 bonds (distance) P-C4' energy: -164.861 flat angles C4'-P-C4' energy: -181.671 flat angles P-C4'-P energy: -127.046 tors. eta vs tors. theta energy: -268.736 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2698.219360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.219360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.012413 (E_RNA) where: Base-Base interactions energy: -1857.672 where: short stacking energy: -770.895 Base-Backbone interact. energy: -1.135 local terms energy: -841.205435 where: bonds (distance) C4'-P energy: -157.375 bonds (distance) P-C4' energy: -148.715 flat angles C4'-P-C4' energy: -176.123 flat angles P-C4'-P energy: -122.792 tors. eta vs tors. theta energy: -236.201 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2543.146167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.146167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.688861 (E_RNA) where: Base-Base interactions energy: -1799.106 where: short stacking energy: -746.729 Base-Backbone interact. energy: -2.002 local terms energy: -746.580107 where: bonds (distance) C4'-P energy: -144.335 bonds (distance) P-C4' energy: -124.053 flat angles C4'-P-C4' energy: -169.009 flat angles P-C4'-P energy: -91.616 tors. eta vs tors. theta energy: -217.568 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2455.342285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.342285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.156682 (E_RNA) where: Base-Base interactions energy: -1666.204 where: short stacking energy: -711.356 Base-Backbone interact. energy: -2.364 local terms energy: -789.589030 where: bonds (distance) C4'-P energy: -143.158 bonds (distance) P-C4' energy: -152.787 flat angles C4'-P-C4' energy: -156.764 flat angles P-C4'-P energy: -115.853 tors. eta vs tors. theta energy: -221.027 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2329.489478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.833473 (E_RNA) where: Base-Base interactions energy: -1588.686 where: short stacking energy: -671.047 Base-Backbone interact. energy: 1.915 local terms energy: -750.062505 where: bonds (distance) C4'-P energy: -131.700 bonds (distance) P-C4' energy: -155.014 flat angles C4'-P-C4' energy: -176.350 flat angles P-C4'-P energy: -97.755 tors. eta vs tors. theta energy: -189.243 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2171.425460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.425460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.910808 (E_RNA) where: Base-Base interactions energy: -1507.724 where: short stacking energy: -617.762 Base-Backbone interact. energy: 1.638 local terms energy: -669.825439 where: bonds (distance) C4'-P energy: -107.685 bonds (distance) P-C4' energy: -140.580 flat angles C4'-P-C4' energy: -153.833 flat angles P-C4'-P energy: -111.120 tors. eta vs tors. theta energy: -156.607 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2058.211229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.211229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.648649 (E_RNA) where: Base-Base interactions energy: -1438.828 where: short stacking energy: -603.014 Base-Backbone interact. energy: -2.889 local terms energy: -623.931956 where: bonds (distance) C4'-P energy: -126.694 bonds (distance) P-C4' energy: -135.777 flat angles C4'-P-C4' energy: -151.244 flat angles P-C4'-P energy: -72.056 tors. eta vs tors. theta energy: -138.160 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1966.462291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.462291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.262931 (E_RNA) where: Base-Base interactions energy: -1343.119 where: short stacking energy: -528.065 Base-Backbone interact. energy: -2.258 local terms energy: -628.885656 where: bonds (distance) C4'-P energy: -139.725 bonds (distance) P-C4' energy: -138.791 flat angles C4'-P-C4' energy: -143.605 flat angles P-C4'-P energy: -71.856 tors. eta vs tors. theta energy: -134.909 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -3071.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.150291 (E_RNA) where: Base-Base interactions energy: -2124.957 where: short stacking energy: -916.217 Base-Backbone interact. energy: -8.182 local terms energy: -941.011004 where: bonds (distance) C4'-P energy: -170.046 bonds (distance) P-C4' energy: -171.652 flat angles C4'-P-C4' energy: -210.667 flat angles P-C4'-P energy: -121.207 tors. eta vs tors. theta energy: -267.438 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2878.083812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.083812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.835363 (E_RNA) where: Base-Base interactions energy: -1994.586 where: short stacking energy: -881.956 Base-Backbone interact. energy: 1.371 local terms energy: -890.621095 where: bonds (distance) C4'-P energy: -153.057 bonds (distance) P-C4' energy: -162.158 flat angles C4'-P-C4' energy: -184.397 flat angles P-C4'-P energy: -139.739 tors. eta vs tors. theta energy: -251.271 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2775.279875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.279875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.424658 (E_RNA) where: Base-Base interactions energy: -1873.590 where: short stacking energy: -816.672 Base-Backbone interact. energy: -1.472 local terms energy: -902.362516 where: bonds (distance) C4'-P energy: -154.578 bonds (distance) P-C4' energy: -157.689 flat angles C4'-P-C4' energy: -197.531 flat angles P-C4'-P energy: -139.445 tors. eta vs tors. theta energy: -253.119 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2689.202695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.202695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.040606 (E_RNA) where: Base-Base interactions energy: -1832.065 where: short stacking energy: -786.959 Base-Backbone interact. energy: -1.598 local terms energy: -858.377818 where: bonds (distance) C4'-P energy: -167.614 bonds (distance) P-C4' energy: -155.763 flat angles C4'-P-C4' energy: -171.271 flat angles P-C4'-P energy: -126.486 tors. eta vs tors. theta energy: -237.244 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2615.765419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.765419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.118497 (E_RNA) where: Base-Base interactions energy: -1789.511 where: short stacking energy: -756.169 Base-Backbone interact. energy: 0.616 local terms energy: -831.223530 where: bonds (distance) C4'-P energy: -134.652 bonds (distance) P-C4' energy: -150.961 flat angles C4'-P-C4' energy: -199.326 flat angles P-C4'-P energy: -105.496 tors. eta vs tors. theta energy: -240.788 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2410.849893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.849893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.002936 (E_RNA) where: Base-Base interactions energy: -1650.981 where: short stacking energy: -660.714 Base-Backbone interact. energy: -4.880 local terms energy: -765.141645 where: bonds (distance) C4'-P energy: -147.349 bonds (distance) P-C4' energy: -140.646 flat angles C4'-P-C4' energy: -185.434 flat angles P-C4'-P energy: -110.049 tors. eta vs tors. theta energy: -181.664 Dist. restrs. and SS energy: 10.153 (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: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2357.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.358065 (E_RNA) where: Base-Base interactions energy: -1618.759 where: short stacking energy: -677.733 Base-Backbone interact. energy: 0.846 local terms energy: -743.445560 where: bonds (distance) C4'-P energy: -146.063 bonds (distance) P-C4' energy: -148.463 flat angles C4'-P-C4' energy: -168.723 flat angles P-C4'-P energy: -92.309 tors. eta vs tors. theta energy: -187.889 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2169.675066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.675066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.363386 (E_RNA) where: Base-Base interactions energy: -1457.383 where: short stacking energy: -583.536 Base-Backbone interact. energy: -2.831 local terms energy: -712.149220 where: bonds (distance) C4'-P energy: -170.179 bonds (distance) P-C4' energy: -109.632 flat angles C4'-P-C4' energy: -163.012 flat angles P-C4'-P energy: -117.852 tors. eta vs tors. theta energy: -151.474 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2089.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.127039 (E_RNA) where: Base-Base interactions energy: -1465.490 where: short stacking energy: -614.353 Base-Backbone interact. energy: 0.156 local terms energy: -632.793723 where: bonds (distance) C4'-P energy: -114.672 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -150.433 flat angles P-C4'-P energy: -90.995 tors. eta vs tors. theta energy: -143.557 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1992.727846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.727846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.153258 (E_RNA) where: Base-Base interactions energy: -1355.370 where: short stacking energy: -553.879 Base-Backbone interact. energy: 2.903 local terms energy: -649.685865 where: bonds (distance) C4'-P energy: -137.475 bonds (distance) P-C4' energy: -152.335 flat angles C4'-P-C4' energy: -124.595 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -159.493 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3055.691871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.691871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.437728 (E_RNA) where: Base-Base interactions energy: -2142.256 where: short stacking energy: -925.801 Base-Backbone interact. energy: -1.501 local terms energy: -913.681096 where: bonds (distance) C4'-P energy: -164.260 bonds (distance) P-C4' energy: -169.001 flat angles C4'-P-C4' energy: -195.112 flat angles P-C4'-P energy: -128.783 tors. eta vs tors. theta energy: -256.526 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2899.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.494507 (E_RNA) where: Base-Base interactions energy: -2016.313 where: short stacking energy: -890.598 Base-Backbone interact. energy: -0.884 local terms energy: -887.296808 where: bonds (distance) C4'-P energy: -148.246 bonds (distance) P-C4' energy: -163.835 flat angles C4'-P-C4' energy: -188.286 flat angles P-C4'-P energy: -128.238 tors. eta vs tors. theta energy: -258.692 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2781.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.547787 (E_RNA) where: Base-Base interactions energy: -1918.352 where: short stacking energy: -827.739 Base-Backbone interact. energy: -3.621 local terms energy: -862.574306 where: bonds (distance) C4'-P energy: -145.908 bonds (distance) P-C4' energy: -158.259 flat angles C4'-P-C4' energy: -201.782 flat angles P-C4'-P energy: -101.598 tors. eta vs tors. theta energy: -255.027 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2741.741429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.741429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.395403 (E_RNA) where: Base-Base interactions energy: -1882.733 where: short stacking energy: -813.728 Base-Backbone interact. energy: -0.889 local terms energy: -861.773684 where: bonds (distance) C4'-P energy: -147.737 bonds (distance) P-C4' energy: -170.987 flat angles C4'-P-C4' energy: -172.868 flat angles P-C4'-P energy: -113.868 tors. eta vs tors. theta energy: -256.313 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2595.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.638065 (E_RNA) where: Base-Base interactions energy: -1751.575 where: short stacking energy: -753.050 Base-Backbone interact. energy: -2.415 local terms energy: -848.648159 where: bonds (distance) C4'-P energy: -150.800 bonds (distance) P-C4' energy: -163.299 flat angles C4'-P-C4' energy: -170.229 flat angles P-C4'-P energy: -129.215 tors. eta vs tors. theta energy: -235.105 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2426.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.916639 (E_RNA) where: Base-Base interactions energy: -1664.214 where: short stacking energy: -723.926 Base-Backbone interact. energy: -2.471 local terms energy: -767.232072 where: bonds (distance) C4'-P energy: -145.908 bonds (distance) P-C4' energy: -133.151 flat angles C4'-P-C4' energy: -186.324 flat angles P-C4'-P energy: -104.257 tors. eta vs tors. theta energy: -197.592 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2284.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.957379 (E_RNA) where: Base-Base interactions energy: -1554.106 where: short stacking energy: -653.581 Base-Backbone interact. energy: -1.128 local terms energy: -732.723267 where: bonds (distance) C4'-P energy: -135.635 bonds (distance) P-C4' energy: -153.399 flat angles C4'-P-C4' energy: -167.461 flat angles P-C4'-P energy: -104.264 tors. eta vs tors. theta energy: -171.964 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2155.375095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.375095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.132490 (E_RNA) where: Base-Base interactions energy: -1466.491 where: short stacking energy: -586.653 Base-Backbone interact. energy: 1.640 local terms energy: -695.281343 where: bonds (distance) C4'-P energy: -135.855 bonds (distance) P-C4' energy: -134.969 flat angles C4'-P-C4' energy: -171.828 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -157.356 Dist. restrs. and SS energy: 4.757 (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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1998.372526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.372526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.319398 (E_RNA) where: Base-Base interactions energy: -1391.324 where: short stacking energy: -587.856 Base-Backbone interact. energy: -5.403 local terms energy: -618.592236 where: bonds (distance) C4'-P energy: -141.300 bonds (distance) P-C4' energy: -138.120 flat angles C4'-P-C4' energy: -122.685 flat angles P-C4'-P energy: -80.963 tors. eta vs tors. theta energy: -135.525 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2000.244178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.244178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.488269 (E_RNA) where: Base-Base interactions energy: -1363.208 where: short stacking energy: -564.785 Base-Backbone interact. energy: 0.093 local terms energy: -648.373918 where: bonds (distance) C4'-P energy: -121.366 bonds (distance) P-C4' energy: -141.296 flat angles C4'-P-C4' energy: -146.827 flat angles P-C4'-P energy: -86.277 tors. eta vs tors. theta energy: -152.607 Dist. restrs. and SS energy: 11.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3058.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.503959 (E_RNA) where: Base-Base interactions energy: -2129.826 where: short stacking energy: -912.047 Base-Backbone interact. energy: -0.965 local terms energy: -930.713461 where: bonds (distance) C4'-P energy: -156.313 bonds (distance) P-C4' energy: -182.129 flat angles C4'-P-C4' energy: -200.426 flat angles P-C4'-P energy: -128.558 tors. eta vs tors. theta energy: -263.287 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2889.492736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.492736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.564460 (E_RNA) where: Base-Base interactions energy: -2021.050 where: short stacking energy: -881.203 Base-Backbone interact. energy: -1.782 local terms energy: -878.732399 where: bonds (distance) C4'-P energy: -160.105 bonds (distance) P-C4' energy: -156.626 flat angles C4'-P-C4' energy: -185.135 flat angles P-C4'-P energy: -127.223 tors. eta vs tors. theta energy: -249.644 Dist. restrs. and SS energy: 12.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2816.757752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.757752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.673776 (E_RNA) where: Base-Base interactions energy: -1907.659 where: short stacking energy: -856.076 Base-Backbone interact. energy: -2.288 local terms energy: -908.726759 where: bonds (distance) C4'-P energy: -169.361 bonds (distance) P-C4' energy: -163.908 flat angles C4'-P-C4' energy: -188.261 flat angles P-C4'-P energy: -117.346 tors. eta vs tors. theta energy: -269.851 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2727.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.528472 (E_RNA) where: Base-Base interactions energy: -1847.358 where: short stacking energy: -773.159 Base-Backbone interact. energy: -1.547 local terms energy: -881.623459 where: bonds (distance) C4'-P energy: -168.433 bonds (distance) P-C4' energy: -179.456 flat angles C4'-P-C4' energy: -170.678 flat angles P-C4'-P energy: -122.857 tors. eta vs tors. theta energy: -240.199 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2561.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.289993 (E_RNA) where: Base-Base interactions energy: -1763.637 where: short stacking energy: -766.541 Base-Backbone interact. energy: -3.473 local terms energy: -798.180898 where: bonds (distance) C4'-P energy: -156.986 bonds (distance) P-C4' energy: -146.955 flat angles C4'-P-C4' energy: -164.200 flat angles P-C4'-P energy: -113.005 tors. eta vs tors. theta energy: -217.034 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2405.160316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.160316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.497877 (E_RNA) where: Base-Base interactions energy: -1655.723 where: short stacking energy: -681.387 Base-Backbone interact. energy: -3.532 local terms energy: -752.242150 where: bonds (distance) C4'-P energy: -158.854 bonds (distance) P-C4' energy: -157.126 flat angles C4'-P-C4' energy: -160.559 flat angles P-C4'-P energy: -96.268 tors. eta vs tors. theta energy: -179.437 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2308.318550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.959045 (E_RNA) where: Base-Base interactions energy: -1582.319 where: short stacking energy: -677.425 Base-Backbone interact. energy: 1.149 local terms energy: -729.789052 where: bonds (distance) C4'-P energy: -152.051 bonds (distance) P-C4' energy: -120.947 flat angles C4'-P-C4' energy: -166.658 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -195.738 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2170.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.535957 (E_RNA) where: Base-Base interactions energy: -1460.136 where: short stacking energy: -600.555 Base-Backbone interact. energy: 1.275 local terms energy: -715.675230 where: bonds (distance) C4'-P energy: -150.874 bonds (distance) P-C4' energy: -152.832 flat angles C4'-P-C4' energy: -162.992 flat angles P-C4'-P energy: -89.307 tors. eta vs tors. theta energy: -159.671 Dist. restrs. and SS energy: 4.326 (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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2055.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.222367 (E_RNA) where: Base-Base interactions energy: -1421.151 where: short stacking energy: -592.295 Base-Backbone interact. energy: -3.642 local terms energy: -639.428562 where: bonds (distance) C4'-P energy: -112.564 bonds (distance) P-C4' energy: -137.352 flat angles C4'-P-C4' energy: -142.825 flat angles P-C4'-P energy: -91.270 tors. eta vs tors. theta energy: -155.417 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2057.829127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.829127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.348781 (E_RNA) where: Base-Base interactions energy: -1409.049 where: short stacking energy: -572.820 Base-Backbone interact. energy: -0.853 local terms energy: -655.447312 where: bonds (distance) C4'-P energy: -144.516 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -152.277 flat angles P-C4'-P energy: -91.853 tors. eta vs tors. theta energy: -153.153 Dist. restrs. and SS energy: 7.520 (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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3027.344601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.344601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.531779 (E_RNA) where: Base-Base interactions energy: -2092.936 where: short stacking energy: -898.258 Base-Backbone interact. energy: 0.301 local terms energy: -937.896530 where: bonds (distance) C4'-P energy: -163.324 bonds (distance) P-C4' energy: -173.238 flat angles C4'-P-C4' energy: -194.810 flat angles P-C4'-P energy: -139.367 tors. eta vs tors. theta energy: -267.158 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2890.407038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.407038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.311771 (E_RNA) where: Base-Base interactions energy: -1996.750 where: short stacking energy: -859.944 Base-Backbone interact. energy: -3.430 local terms energy: -896.132095 where: bonds (distance) C4'-P energy: -145.472 bonds (distance) P-C4' energy: -168.285 flat angles C4'-P-C4' energy: -184.371 flat angles P-C4'-P energy: -135.300 tors. eta vs tors. theta energy: -262.704 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2780.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.723052 (E_RNA) where: Base-Base interactions energy: -1877.864 where: short stacking energy: -833.593 Base-Backbone interact. energy: 1.802 local terms energy: -906.661403 where: bonds (distance) C4'-P energy: -160.825 bonds (distance) P-C4' energy: -149.180 flat angles C4'-P-C4' energy: -179.174 flat angles P-C4'-P energy: -144.239 tors. eta vs tors. theta energy: -273.243 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2705.003819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.003819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.735558 (E_RNA) where: Base-Base interactions energy: -1823.441 where: short stacking energy: -815.486 Base-Backbone interact. energy: -2.786 local terms energy: -881.508534 where: bonds (distance) C4'-P energy: -157.226 bonds (distance) P-C4' energy: -161.923 flat angles C4'-P-C4' energy: -188.419 flat angles P-C4'-P energy: -123.583 tors. eta vs tors. theta energy: -250.356 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2585.781634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.781634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.457474 (E_RNA) where: Base-Base interactions energy: -1776.475 where: short stacking energy: -761.854 Base-Backbone interact. energy: -3.469 local terms energy: -810.512989 where: bonds (distance) C4'-P energy: -148.280 bonds (distance) P-C4' energy: -151.211 flat angles C4'-P-C4' energy: -170.082 flat angles P-C4'-P energy: -116.251 tors. eta vs tors. theta energy: -224.690 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2372.376399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.782194 (E_RNA) where: Base-Base interactions energy: -1624.850 where: short stacking energy: -665.482 Base-Backbone interact. energy: -3.129 local terms energy: -761.803194 where: bonds (distance) C4'-P energy: -153.466 bonds (distance) P-C4' energy: -158.003 flat angles C4'-P-C4' energy: -156.926 flat angles P-C4'-P energy: -100.451 tors. eta vs tors. theta energy: -192.958 Dist. restrs. and SS energy: 17.406 (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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2276.543812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.543812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.170706 (E_RNA) where: Base-Base interactions energy: -1606.798 where: short stacking energy: -685.706 Base-Backbone interact. energy: -1.856 local terms energy: -672.516706 where: bonds (distance) C4'-P energy: -123.303 bonds (distance) P-C4' energy: -137.313 flat angles C4'-P-C4' energy: -155.586 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -164.440 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2179.590523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.590523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.727251 (E_RNA) where: Base-Base interactions energy: -1499.754 where: short stacking energy: -621.464 Base-Backbone interact. energy: -3.228 local terms energy: -680.745459 where: bonds (distance) C4'-P energy: -124.681 bonds (distance) P-C4' energy: -151.683 flat angles C4'-P-C4' energy: -136.687 flat angles P-C4'-P energy: -108.031 tors. eta vs tors. theta energy: -159.663 Dist. restrs. and SS energy: 4.137 (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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2029.593763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.593763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.090472 (E_RNA) where: Base-Base interactions energy: -1391.744 where: short stacking energy: -553.482 Base-Backbone interact. energy: -1.661 local terms energy: -650.685012 where: bonds (distance) C4'-P energy: -154.802 bonds (distance) P-C4' energy: -147.033 flat angles C4'-P-C4' energy: -135.662 flat angles P-C4'-P energy: -83.290 tors. eta vs tors. theta energy: -129.898 Dist. restrs. and SS energy: 14.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1970.002575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.002575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.133596 (E_RNA) where: Base-Base interactions energy: -1361.474 where: short stacking energy: -556.866 Base-Backbone interact. energy: 7.198 local terms energy: -627.857142 where: bonds (distance) C4'-P energy: -128.249 bonds (distance) P-C4' energy: -120.467 flat angles C4'-P-C4' energy: -147.305 flat angles P-C4'-P energy: -82.416 tors. eta vs tors. theta energy: -149.420 Dist. restrs. and SS energy: 12.131 (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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3053.185801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.185801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.088358 (E_RNA) where: Base-Base interactions energy: -2107.829 where: short stacking energy: -909.439 Base-Backbone interact. energy: 3.174 local terms energy: -950.432859 where: bonds (distance) C4'-P energy: -168.891 bonds (distance) P-C4' energy: -168.104 flat angles C4'-P-C4' energy: -197.675 flat angles P-C4'-P energy: -145.256 tors. eta vs tors. theta energy: -270.508 Dist. restrs. and SS energy: 1.903 (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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2894.917503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.917503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.603188 (E_RNA) where: Base-Base interactions energy: -1996.916 where: short stacking energy: -856.784 Base-Backbone interact. energy: -2.084 local terms energy: -902.603275 where: bonds (distance) C4'-P energy: -156.087 bonds (distance) P-C4' energy: -170.248 flat angles C4'-P-C4' energy: -202.615 flat angles P-C4'-P energy: -113.824 tors. eta vs tors. theta energy: -259.830 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2789.720881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.720881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.394618 (E_RNA) where: Base-Base interactions energy: -1896.885 where: short stacking energy: -835.548 Base-Backbone interact. energy: -2.057 local terms energy: -892.453151 where: bonds (distance) C4'-P energy: -166.223 bonds (distance) P-C4' energy: -154.023 flat angles C4'-P-C4' energy: -187.670 flat angles P-C4'-P energy: -130.372 tors. eta vs tors. theta energy: -254.165 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2700.492750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.492750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.696073 (E_RNA) where: Base-Base interactions energy: -1829.797 where: short stacking energy: -803.229 Base-Backbone interact. energy: 1.147 local terms energy: -875.046345 where: bonds (distance) C4'-P energy: -153.548 bonds (distance) P-C4' energy: -173.655 flat angles C4'-P-C4' energy: -184.791 flat angles P-C4'-P energy: -115.389 tors. eta vs tors. theta energy: -247.664 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2615.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.807891 (E_RNA) where: Base-Base interactions energy: -1792.682 where: short stacking energy: -773.353 Base-Backbone interact. energy: -1.832 local terms energy: -823.294619 where: bonds (distance) C4'-P energy: -143.980 bonds (distance) P-C4' energy: -133.319 flat angles C4'-P-C4' energy: -184.518 flat angles P-C4'-P energy: -127.631 tors. eta vs tors. theta energy: -233.848 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2412.286766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.286766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.867019 (E_RNA) where: Base-Base interactions energy: -1664.667 where: short stacking energy: -707.378 Base-Backbone interact. energy: -3.734 local terms energy: -748.466498 where: bonds (distance) C4'-P energy: -125.565 bonds (distance) P-C4' energy: -152.384 flat angles C4'-P-C4' energy: -166.175 flat angles P-C4'-P energy: -108.621 tors. eta vs tors. theta energy: -195.721 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2290.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.125252 (E_RNA) where: Base-Base interactions energy: -1559.061 where: short stacking energy: -650.971 Base-Backbone interact. energy: -1.929 local terms energy: -733.134686 where: bonds (distance) C4'-P energy: -138.626 bonds (distance) P-C4' energy: -146.625 flat angles C4'-P-C4' energy: -156.145 flat angles P-C4'-P energy: -112.030 tors. eta vs tors. theta energy: -179.708 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2168.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.717936 (E_RNA) where: Base-Base interactions energy: -1418.078 where: short stacking energy: -578.220 Base-Backbone interact. energy: -0.829 local terms energy: -759.811034 where: bonds (distance) C4'-P energy: -142.290 bonds (distance) P-C4' energy: -159.017 flat angles C4'-P-C4' energy: -163.160 flat angles P-C4'-P energy: -126.383 tors. eta vs tors. theta energy: -168.961 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2047.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.965713 (E_RNA) where: Base-Base interactions energy: -1434.666 where: short stacking energy: -578.108 Base-Backbone interact. energy: 2.196 local terms energy: -626.495442 where: bonds (distance) C4'-P energy: -138.007 bonds (distance) P-C4' energy: -144.940 flat angles C4'-P-C4' energy: -112.286 flat angles P-C4'-P energy: -90.083 tors. eta vs tors. theta energy: -141.180 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2002.506045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.506045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.949255 (E_RNA) where: Base-Base interactions energy: -1384.709 where: short stacking energy: -581.820 Base-Backbone interact. energy: -0.930 local terms energy: -622.310250 where: bonds (distance) C4'-P energy: -120.086 bonds (distance) P-C4' energy: -121.369 flat angles C4'-P-C4' energy: -145.306 flat angles P-C4'-P energy: -88.756 tors. eta vs tors. theta energy: -146.794 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3021.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.944774 (E_RNA) where: Base-Base interactions energy: -2083.816 where: short stacking energy: -873.311 Base-Backbone interact. energy: 6.915 local terms energy: -946.044439 where: bonds (distance) C4'-P energy: -173.266 bonds (distance) P-C4' energy: -189.134 flat angles C4'-P-C4' energy: -190.211 flat angles P-C4'-P energy: -132.424 tors. eta vs tors. theta energy: -261.010 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2926.171505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.171505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.768480 (E_RNA) where: Base-Base interactions energy: -2002.640 where: short stacking energy: -851.523 Base-Backbone interact. energy: -1.234 local terms energy: -930.893749 where: bonds (distance) C4'-P energy: -179.709 bonds (distance) P-C4' energy: -165.599 flat angles C4'-P-C4' energy: -198.011 flat angles P-C4'-P energy: -134.077 tors. eta vs tors. theta energy: -253.497 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2749.862760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.862760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.714212 (E_RNA) where: Base-Base interactions energy: -1867.353 where: short stacking energy: -807.991 Base-Backbone interact. energy: -2.593 local terms energy: -882.768421 where: bonds (distance) C4'-P energy: -161.516 bonds (distance) P-C4' energy: -164.466 flat angles C4'-P-C4' energy: -187.343 flat angles P-C4'-P energy: -121.492 tors. eta vs tors. theta energy: -247.951 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2726.510395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.510395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.450940 (E_RNA) where: Base-Base interactions energy: -1858.870 where: short stacking energy: -807.515 Base-Backbone interact. energy: 0.729 local terms energy: -871.310434 where: bonds (distance) C4'-P energy: -158.035 bonds (distance) P-C4' energy: -165.660 flat angles C4'-P-C4' energy: -183.929 flat angles P-C4'-P energy: -114.787 tors. eta vs tors. theta energy: -248.899 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2549.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.460995 (E_RNA) where: Base-Base interactions energy: -1731.918 where: short stacking energy: -722.499 Base-Backbone interact. energy: 0.309 local terms energy: -821.851922 where: bonds (distance) C4'-P energy: -168.175 bonds (distance) P-C4' energy: -156.263 flat angles C4'-P-C4' energy: -165.563 flat angles P-C4'-P energy: -118.659 tors. eta vs tors. theta energy: -213.192 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2456.449951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.449951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.420065 (E_RNA) where: Base-Base interactions energy: -1699.142 where: short stacking energy: -712.904 Base-Backbone interact. energy: 0.135 local terms energy: -765.413132 where: bonds (distance) C4'-P energy: -150.790 bonds (distance) P-C4' energy: -142.542 flat angles C4'-P-C4' energy: -173.498 flat angles P-C4'-P energy: -84.883 tors. eta vs tors. theta energy: -213.701 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2298.996733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.996733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.612415 (E_RNA) where: Base-Base interactions energy: -1598.901 where: short stacking energy: -668.042 Base-Backbone interact. energy: 3.508 local terms energy: -706.219111 where: bonds (distance) C4'-P energy: -130.036 bonds (distance) P-C4' energy: -140.481 flat angles C4'-P-C4' energy: -162.523 flat angles P-C4'-P energy: -98.020 tors. eta vs tors. theta energy: -175.159 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2223.435673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.435673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.888456 (E_RNA) where: Base-Base interactions energy: -1514.388 where: short stacking energy: -635.780 Base-Backbone interact. energy: 1.130 local terms energy: -717.629874 where: bonds (distance) C4'-P energy: -137.527 bonds (distance) P-C4' energy: -164.614 flat angles C4'-P-C4' energy: -160.287 flat angles P-C4'-P energy: -91.591 tors. eta vs tors. theta energy: -163.611 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2123.855107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.855107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.412719 (E_RNA) where: Base-Base interactions energy: -1474.951 where: short stacking energy: -606.516 Base-Backbone interact. energy: -2.820 local terms energy: -651.641514 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -155.461 flat angles C4'-P-C4' energy: -127.573 flat angles P-C4'-P energy: -89.921 tors. eta vs tors. theta energy: -172.557 Dist. restrs. and SS energy: 5.558 (S_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: 428 Temperature: 1.350000 Total energy: -1925.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.924003 (E_RNA) where: Base-Base interactions energy: -1342.888 where: short stacking energy: -570.773 Base-Backbone interact. energy: -2.093 local terms energy: -604.942015 where: bonds (distance) C4'-P energy: -114.138 bonds (distance) P-C4' energy: -135.937 flat angles C4'-P-C4' energy: -134.699 flat angles P-C4'-P energy: -85.804 tors. eta vs tors. theta energy: -134.363 Dist. restrs. and SS energy: 24.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3046.536442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.448777 (E_RNA) where: Base-Base interactions energy: -2119.563 where: short stacking energy: -895.029 Base-Backbone interact. energy: -2.273 local terms energy: -925.613387 where: bonds (distance) C4'-P energy: -176.218 bonds (distance) P-C4' energy: -166.667 flat angles C4'-P-C4' energy: -188.078 flat angles P-C4'-P energy: -124.579 tors. eta vs tors. theta energy: -270.072 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2898.509458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.615624 (E_RNA) where: Base-Base interactions energy: -1995.142 where: short stacking energy: -863.508 Base-Backbone interact. energy: 2.533 local terms energy: -913.006742 where: bonds (distance) C4'-P energy: -156.623 bonds (distance) P-C4' energy: -175.687 flat angles C4'-P-C4' energy: -200.686 flat angles P-C4'-P energy: -113.731 tors. eta vs tors. theta energy: -266.279 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2781.354870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.354870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.111418 (E_RNA) where: Base-Base interactions energy: -1908.457 where: short stacking energy: -854.865 Base-Backbone interact. energy: -2.165 local terms energy: -874.489249 where: bonds (distance) C4'-P energy: -168.502 bonds (distance) P-C4' energy: -148.224 flat angles C4'-P-C4' energy: -186.381 flat angles P-C4'-P energy: -115.460 tors. eta vs tors. theta energy: -255.922 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2688.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.873633 (E_RNA) where: Base-Base interactions energy: -1824.049 where: short stacking energy: -786.953 Base-Backbone interact. energy: -1.325 local terms energy: -865.499270 where: bonds (distance) C4'-P energy: -149.477 bonds (distance) P-C4' energy: -167.153 flat angles C4'-P-C4' energy: -184.644 flat angles P-C4'-P energy: -125.435 tors. eta vs tors. theta energy: -238.791 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2576.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.555867 (E_RNA) where: Base-Base interactions energy: -1784.444 where: short stacking energy: -767.777 Base-Backbone interact. energy: 2.043 local terms energy: -800.155603 where: bonds (distance) C4'-P energy: -145.529 bonds (distance) P-C4' energy: -150.695 flat angles C4'-P-C4' energy: -175.154 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -234.432 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2414.527882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.527882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.422599 (E_RNA) where: Base-Base interactions energy: -1672.980 where: short stacking energy: -717.451 Base-Backbone interact. energy: 6.929 local terms energy: -754.371230 where: bonds (distance) C4'-P energy: -140.535 bonds (distance) P-C4' energy: -109.805 flat angles C4'-P-C4' energy: -180.334 flat angles P-C4'-P energy: -121.520 tors. eta vs tors. theta energy: -202.176 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2297.430838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.430838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.093853 (E_RNA) where: Base-Base interactions energy: -1596.571 where: short stacking energy: -647.925 Base-Backbone interact. energy: -1.866 local terms energy: -703.657028 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -131.503 flat angles C4'-P-C4' energy: -171.062 flat angles P-C4'-P energy: -94.446 tors. eta vs tors. theta energy: -170.370 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2170.486846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.486846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.322092 (E_RNA) where: Base-Base interactions energy: -1535.782 where: short stacking energy: -602.319 Base-Backbone interact. energy: -2.817 local terms energy: -635.722951 where: bonds (distance) C4'-P energy: -94.912 bonds (distance) P-C4' energy: -141.919 flat angles C4'-P-C4' energy: -146.204 flat angles P-C4'-P energy: -102.208 tors. eta vs tors. theta energy: -150.479 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2095.729873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.729873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.702270 (E_RNA) where: Base-Base interactions energy: -1429.735 where: short stacking energy: -596.265 Base-Backbone interact. energy: -5.003 local terms energy: -668.964336 where: bonds (distance) C4'-P energy: -122.549 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -158.096 flat angles P-C4'-P energy: -97.403 tors. eta vs tors. theta energy: -151.061 Dist. restrs. and SS energy: 7.972 (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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1968.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.938233 (E_RNA) where: Base-Base interactions energy: -1354.598 where: short stacking energy: -540.916 Base-Backbone interact. energy: -2.674 local terms energy: -631.665814 where: bonds (distance) C4'-P energy: -140.625 bonds (distance) P-C4' energy: -130.107 flat angles C4'-P-C4' energy: -138.445 flat angles P-C4'-P energy: -90.579 tors. eta vs tors. theta energy: -131.910 Dist. restrs. and SS energy: 20.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3043.597952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.597952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.050833 (E_RNA) where: Base-Base interactions energy: -2104.484 where: short stacking energy: -888.761 Base-Backbone interact. energy: -2.135 local terms energy: -939.431422 where: bonds (distance) C4'-P energy: -161.583 bonds (distance) P-C4' energy: -165.453 flat angles C4'-P-C4' energy: -194.307 flat angles P-C4'-P energy: -148.805 tors. eta vs tors. theta energy: -269.283 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2911.580261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.580261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.617540 (E_RNA) where: Base-Base interactions energy: -2037.221 where: short stacking energy: -889.140 Base-Backbone interact. energy: 2.650 local terms energy: -883.046439 where: bonds (distance) C4'-P energy: -150.394 bonds (distance) P-C4' energy: -162.953 flat angles C4'-P-C4' energy: -180.704 flat angles P-C4'-P energy: -112.959 tors. eta vs tors. theta energy: -276.036 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2743.954715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.954715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.277144 (E_RNA) where: Base-Base interactions energy: -1878.335 where: short stacking energy: -823.066 Base-Backbone interact. energy: -2.346 local terms energy: -865.596414 where: bonds (distance) C4'-P energy: -155.193 bonds (distance) P-C4' energy: -160.452 flat angles C4'-P-C4' energy: -185.219 flat angles P-C4'-P energy: -123.479 tors. eta vs tors. theta energy: -241.253 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2728.389337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.389337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.909671 (E_RNA) where: Base-Base interactions energy: -1879.638 where: short stacking energy: -813.461 Base-Backbone interact. energy: -1.035 local terms energy: -854.236063 where: bonds (distance) C4'-P energy: -147.042 bonds (distance) P-C4' energy: -157.062 flat angles C4'-P-C4' energy: -186.082 flat angles P-C4'-P energy: -116.439 tors. eta vs tors. theta energy: -247.612 Dist. restrs. and SS energy: 6.520 (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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2600.344773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.344773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.894889 (E_RNA) where: Base-Base interactions energy: -1743.049 where: short stacking energy: -746.309 Base-Backbone interact. energy: -1.454 local terms energy: -860.392214 where: bonds (distance) C4'-P energy: -163.698 bonds (distance) P-C4' energy: -176.039 flat angles C4'-P-C4' energy: -166.887 flat angles P-C4'-P energy: -116.749 tors. eta vs tors. theta energy: -237.019 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2402.949451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.949451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.630735 (E_RNA) where: Base-Base interactions energy: -1619.213 where: short stacking energy: -697.881 Base-Backbone interact. energy: -1.387 local terms energy: -787.030422 where: bonds (distance) C4'-P energy: -140.962 bonds (distance) P-C4' energy: -164.655 flat angles C4'-P-C4' energy: -172.631 flat angles P-C4'-P energy: -110.519 tors. eta vs tors. theta energy: -198.263 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2280.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.914810 (E_RNA) where: Base-Base interactions energy: -1540.306 where: short stacking energy: -629.415 Base-Backbone interact. energy: -2.654 local terms energy: -741.954870 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -142.127 flat angles C4'-P-C4' energy: -174.357 flat angles P-C4'-P energy: -113.516 tors. eta vs tors. theta energy: -172.425 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2241.448434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.448434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.643418 (E_RNA) where: Base-Base interactions energy: -1568.435 where: short stacking energy: -638.183 Base-Backbone interact. energy: -3.752 local terms energy: -674.455917 where: bonds (distance) C4'-P energy: -125.620 bonds (distance) P-C4' energy: -120.135 flat angles C4'-P-C4' energy: -159.336 flat angles P-C4'-P energy: -107.348 tors. eta vs tors. theta energy: -162.017 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2122.289745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.927614 (E_RNA) where: Base-Base interactions energy: -1469.587 where: short stacking energy: -615.244 Base-Backbone interact. energy: 0.406 local terms energy: -657.746575 where: bonds (distance) C4'-P energy: -129.921 bonds (distance) P-C4' energy: -138.875 flat angles C4'-P-C4' energy: -149.810 flat angles P-C4'-P energy: -80.423 tors. eta vs tors. theta energy: -158.718 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1949.839966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.839966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.437692 (E_RNA) where: Base-Base interactions energy: -1319.933 where: short stacking energy: -508.100 Base-Backbone interact. energy: -1.285 local terms energy: -646.219428 where: bonds (distance) C4'-P energy: -132.999 bonds (distance) P-C4' energy: -130.313 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -109.857 tors. eta vs tors. theta energy: -126.205 Dist. restrs. and SS energy: 17.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3050.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.916380 (E_RNA) where: Base-Base interactions energy: -2128.027 where: short stacking energy: -911.486 Base-Backbone interact. energy: -1.928 local terms energy: -921.961725 where: bonds (distance) C4'-P energy: -151.154 bonds (distance) P-C4' energy: -171.417 flat angles C4'-P-C4' energy: -194.589 flat angles P-C4'-P energy: -131.609 tors. eta vs tors. theta energy: -273.192 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2921.566260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.566260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.006483 (E_RNA) where: Base-Base interactions energy: -2000.313 where: short stacking energy: -877.011 Base-Backbone interact. energy: -3.971 local terms energy: -922.722514 where: bonds (distance) C4'-P energy: -165.141 bonds (distance) P-C4' energy: -163.243 flat angles C4'-P-C4' energy: -190.619 flat angles P-C4'-P energy: -131.198 tors. eta vs tors. theta energy: -272.520 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2801.407681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.407681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.221977 (E_RNA) where: Base-Base interactions energy: -1892.719 where: short stacking energy: -858.258 Base-Backbone interact. energy: -1.510 local terms energy: -910.992852 where: bonds (distance) C4'-P energy: -149.274 bonds (distance) P-C4' energy: -175.184 flat angles C4'-P-C4' energy: -192.188 flat angles P-C4'-P energy: -128.187 tors. eta vs tors. theta energy: -266.160 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2738.818226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.818226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.817737 (E_RNA) where: Base-Base interactions energy: -1885.430 where: short stacking energy: -806.016 Base-Backbone interact. energy: 1.568 local terms energy: -856.955764 where: bonds (distance) C4'-P energy: -142.547 bonds (distance) P-C4' energy: -160.155 flat angles C4'-P-C4' energy: -178.711 flat angles P-C4'-P energy: -128.824 tors. eta vs tors. theta energy: -246.720 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2578.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.257321 (E_RNA) where: Base-Base interactions energy: -1744.155 where: short stacking energy: -739.074 Base-Backbone interact. energy: -1.957 local terms energy: -834.144513 where: bonds (distance) C4'-P energy: -156.849 bonds (distance) P-C4' energy: -158.020 flat angles C4'-P-C4' energy: -170.589 flat angles P-C4'-P energy: -122.441 tors. eta vs tors. theta energy: -226.245 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2405.312296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.312296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.698745 (E_RNA) where: Base-Base interactions energy: -1648.309 where: short stacking energy: -683.195 Base-Backbone interact. energy: -0.091 local terms energy: -762.298076 where: bonds (distance) C4'-P energy: -152.761 bonds (distance) P-C4' energy: -135.748 flat angles C4'-P-C4' energy: -167.026 flat angles P-C4'-P energy: -104.716 tors. eta vs tors. theta energy: -202.047 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2287.765511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.765511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.851700 (E_RNA) where: Base-Base interactions energy: -1558.205 where: short stacking energy: -659.841 Base-Backbone interact. energy: -3.000 local terms energy: -730.646227 where: bonds (distance) C4'-P energy: -147.237 bonds (distance) P-C4' energy: -147.747 flat angles C4'-P-C4' energy: -148.157 flat angles P-C4'-P energy: -107.375 tors. eta vs tors. theta energy: -180.131 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2178.174616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.174616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.451003 (E_RNA) where: Base-Base interactions energy: -1495.593 where: short stacking energy: -595.529 Base-Backbone interact. energy: -2.226 local terms energy: -687.631682 where: bonds (distance) C4'-P energy: -129.957 bonds (distance) P-C4' energy: -147.224 flat angles C4'-P-C4' energy: -152.036 flat angles P-C4'-P energy: -105.665 tors. eta vs tors. theta energy: -152.749 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2127.387750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.387750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.895527 (E_RNA) where: Base-Base interactions energy: -1476.827 where: short stacking energy: -611.590 Base-Backbone interact. energy: 4.113 local terms energy: -659.180892 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -139.850 flat angles C4'-P-C4' energy: -175.163 flat angles P-C4'-P energy: -90.873 tors. eta vs tors. theta energy: -170.518 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1946.656645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.656645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.266849 (E_RNA) where: Base-Base interactions energy: -1357.332 where: short stacking energy: -542.708 Base-Backbone interact. energy: 0.502 local terms energy: -601.437749 where: bonds (distance) C4'-P energy: -120.151 bonds (distance) P-C4' energy: -129.732 flat angles C4'-P-C4' energy: -136.210 flat angles P-C4'-P energy: -95.443 tors. eta vs tors. theta energy: -119.901 Dist. restrs. and SS energy: 11.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3039.562397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.562397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.113721 (E_RNA) where: Base-Base interactions energy: -2109.268 where: short stacking energy: -895.527 Base-Backbone interact. energy: 3.058 local terms energy: -934.904273 where: bonds (distance) C4'-P energy: -159.748 bonds (distance) P-C4' energy: -182.307 flat angles C4'-P-C4' energy: -196.746 flat angles P-C4'-P energy: -130.652 tors. eta vs tors. theta energy: -265.451 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2907.839581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.839581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.613113 (E_RNA) where: Base-Base interactions energy: -1999.994 where: short stacking energy: -881.721 Base-Backbone interact. energy: -2.251 local terms energy: -912.367801 where: bonds (distance) C4'-P energy: -152.553 bonds (distance) P-C4' energy: -167.140 flat angles C4'-P-C4' energy: -188.231 flat angles P-C4'-P energy: -140.698 tors. eta vs tors. theta energy: -263.746 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2768.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.868098 (E_RNA) where: Base-Base interactions energy: -1891.115 where: short stacking energy: -843.326 Base-Backbone interact. energy: -0.707 local terms energy: -879.045766 where: bonds (distance) C4'-P energy: -163.604 bonds (distance) P-C4' energy: -154.961 flat angles C4'-P-C4' energy: -191.554 flat angles P-C4'-P energy: -124.998 tors. eta vs tors. theta energy: -243.929 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2683.280013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.280013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.049906 (E_RNA) where: Base-Base interactions energy: -1821.217 where: short stacking energy: -771.116 Base-Backbone interact. energy: -1.689 local terms energy: -863.144177 where: bonds (distance) C4'-P energy: -154.650 bonds (distance) P-C4' energy: -159.375 flat angles C4'-P-C4' energy: -189.501 flat angles P-C4'-P energy: -126.844 tors. eta vs tors. theta energy: -232.774 Dist. restrs. and SS energy: 2.770 (S_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: 432 Temperature: 1.100000 Total energy: -2544.908201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.908201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.683124 (E_RNA) where: Base-Base interactions energy: -1731.546 where: short stacking energy: -743.425 Base-Backbone interact. energy: -0.142 local terms energy: -816.994676 where: bonds (distance) C4'-P energy: -130.154 bonds (distance) P-C4' energy: -159.022 flat angles C4'-P-C4' energy: -176.534 flat angles P-C4'-P energy: -130.719 tors. eta vs tors. theta energy: -220.565 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2396.806001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.806001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.769863 (E_RNA) where: Base-Base interactions energy: -1626.747 where: short stacking energy: -670.965 Base-Backbone interact. energy: -2.537 local terms energy: -772.486081 where: bonds (distance) C4'-P energy: -128.163 bonds (distance) P-C4' energy: -147.063 flat angles C4'-P-C4' energy: -174.072 flat angles P-C4'-P energy: -124.662 tors. eta vs tors. theta energy: -198.526 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2326.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.888253 (E_RNA) where: Base-Base interactions energy: -1594.083 where: short stacking energy: -647.528 Base-Backbone interact. energy: 0.040 local terms energy: -741.845178 where: bonds (distance) C4'-P energy: -150.202 bonds (distance) P-C4' energy: -126.401 flat angles C4'-P-C4' energy: -173.213 flat angles P-C4'-P energy: -95.648 tors. eta vs tors. theta energy: -196.381 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2214.143440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.143440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.593018 (E_RNA) where: Base-Base interactions energy: -1529.336 where: short stacking energy: -649.727 Base-Backbone interact. energy: -0.145 local terms energy: -688.112019 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -125.105 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -176.376 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2149.085541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.085541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.237504 (E_RNA) where: Base-Base interactions energy: -1468.724 where: short stacking energy: -599.623 Base-Backbone interact. energy: -0.861 local terms energy: -685.652932 where: bonds (distance) C4'-P energy: -128.503 bonds (distance) P-C4' energy: -134.600 flat angles C4'-P-C4' energy: -160.249 flat angles P-C4'-P energy: -101.353 tors. eta vs tors. theta energy: -160.948 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1960.419796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.419796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.336004 (E_RNA) where: Base-Base interactions energy: -1367.517 where: short stacking energy: -545.874 Base-Backbone interact. energy: -2.721 local terms energy: -608.097631 where: bonds (distance) C4'-P energy: -119.144 bonds (distance) P-C4' energy: -130.465 flat angles C4'-P-C4' energy: -128.785 flat angles P-C4'-P energy: -81.333 tors. eta vs tors. theta energy: -148.371 Dist. restrs. and SS energy: 17.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3036.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.107160 (E_RNA) where: Base-Base interactions energy: -2102.563 where: short stacking energy: -866.891 Base-Backbone interact. energy: 0.065 local terms energy: -935.609186 where: bonds (distance) C4'-P energy: -171.998 bonds (distance) P-C4' energy: -169.078 flat angles C4'-P-C4' energy: -192.387 flat angles P-C4'-P energy: -135.452 tors. eta vs tors. theta energy: -266.695 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2891.229500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.229500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.954405 (E_RNA) where: Base-Base interactions energy: -1976.893 where: short stacking energy: -855.615 Base-Backbone interact. energy: -2.970 local terms energy: -918.091227 where: bonds (distance) C4'-P energy: -163.289 bonds (distance) P-C4' energy: -161.189 flat angles C4'-P-C4' energy: -195.569 flat angles P-C4'-P energy: -147.927 tors. eta vs tors. theta energy: -250.117 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2771.049911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.049911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.076291 (E_RNA) where: Base-Base interactions energy: -1870.886 where: short stacking energy: -830.897 Base-Backbone interact. energy: -2.151 local terms energy: -901.039329 where: bonds (distance) C4'-P energy: -163.926 bonds (distance) P-C4' energy: -177.440 flat angles C4'-P-C4' energy: -188.567 flat angles P-C4'-P energy: -109.833 tors. eta vs tors. theta energy: -261.273 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2728.738468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.738468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.269044 (E_RNA) where: Base-Base interactions energy: -1872.710 where: short stacking energy: -795.088 Base-Backbone interact. energy: 0.353 local terms energy: -857.912381 where: bonds (distance) C4'-P energy: -130.857 bonds (distance) P-C4' energy: -155.909 flat angles C4'-P-C4' energy: -193.498 flat angles P-C4'-P energy: -123.675 tors. eta vs tors. theta energy: -253.973 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2521.429399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.429399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.692284 (E_RNA) where: Base-Base interactions energy: -1748.895 where: short stacking energy: -752.464 Base-Backbone interact. energy: -1.563 local terms energy: -774.233784 where: bonds (distance) C4'-P energy: -135.020 bonds (distance) P-C4' energy: -146.547 flat angles C4'-P-C4' energy: -164.812 flat angles P-C4'-P energy: -104.847 tors. eta vs tors. theta energy: -223.009 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2449.111913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.111913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.908338 (E_RNA) where: Base-Base interactions energy: -1672.801 where: short stacking energy: -698.308 Base-Backbone interact. energy: 0.293 local terms energy: -783.400736 where: bonds (distance) C4'-P energy: -134.342 bonds (distance) P-C4' energy: -157.177 flat angles C4'-P-C4' energy: -175.242 flat angles P-C4'-P energy: -117.860 tors. eta vs tors. theta energy: -198.779 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2294.151714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.151714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.877761 (E_RNA) where: Base-Base interactions energy: -1562.037 where: short stacking energy: -639.407 Base-Backbone interact. energy: 1.270 local terms energy: -738.111152 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -167.704 flat angles C4'-P-C4' energy: -159.395 flat angles P-C4'-P energy: -87.281 tors. eta vs tors. theta energy: -189.253 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2203.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.021675 (E_RNA) where: Base-Base interactions energy: -1481.831 where: short stacking energy: -621.038 Base-Backbone interact. energy: 0.410 local terms energy: -726.600931 where: bonds (distance) C4'-P energy: -145.640 bonds (distance) P-C4' energy: -140.502 flat angles C4'-P-C4' energy: -158.969 flat angles P-C4'-P energy: -108.868 tors. eta vs tors. theta energy: -172.622 Dist. restrs. and SS energy: 4.828 (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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2074.702387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.702387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.064426 (E_RNA) where: Base-Base interactions energy: -1474.603 where: short stacking energy: -583.792 Base-Backbone interact. energy: -0.410 local terms energy: -609.051667 where: bonds (distance) C4'-P energy: -131.422 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -129.054 flat angles P-C4'-P energy: -80.275 tors. eta vs tors. theta energy: -134.480 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1931.122453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.122453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.814522 (E_RNA) where: Base-Base interactions energy: -1344.075 where: short stacking energy: -546.041 Base-Backbone interact. energy: -4.931 local terms energy: -596.808631 where: bonds (distance) C4'-P energy: -124.406 bonds (distance) P-C4' energy: -112.430 flat angles C4'-P-C4' energy: -144.990 flat angles P-C4'-P energy: -85.505 tors. eta vs tors. theta energy: -129.477 Dist. restrs. and SS energy: 14.692 (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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3068.842771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.842771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.389559 (E_RNA) where: Base-Base interactions energy: -2124.001 where: short stacking energy: -907.776 Base-Backbone interact. energy: 2.160 local terms energy: -948.548643 where: bonds (distance) C4'-P energy: -168.317 bonds (distance) P-C4' energy: -172.053 flat angles C4'-P-C4' energy: -199.524 flat angles P-C4'-P energy: -146.363 tors. eta vs tors. theta energy: -262.292 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2902.165668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.165668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.650246 (E_RNA) where: Base-Base interactions energy: -1999.059 where: short stacking energy: -874.406 Base-Backbone interact. energy: -3.276 local terms energy: -908.314821 where: bonds (distance) C4'-P energy: -161.190 bonds (distance) P-C4' energy: -173.886 flat angles C4'-P-C4' energy: -198.469 flat angles P-C4'-P energy: -119.258 tors. eta vs tors. theta energy: -255.511 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2779.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.000318 (E_RNA) where: Base-Base interactions energy: -1874.783 where: short stacking energy: -827.638 Base-Backbone interact. energy: -3.082 local terms energy: -903.135081 where: bonds (distance) C4'-P energy: -156.640 bonds (distance) P-C4' energy: -164.373 flat angles C4'-P-C4' energy: -201.132 flat angles P-C4'-P energy: -131.367 tors. eta vs tors. theta energy: -249.622 Dist. restrs. and SS energy: 1.289 (S_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: 434 Temperature: 1.050000 Total energy: -2717.623379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.623379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.901902 (E_RNA) where: Base-Base interactions energy: -1847.984 where: short stacking energy: -812.336 Base-Backbone interact. energy: -1.425 local terms energy: -870.492860 where: bonds (distance) C4'-P energy: -165.908 bonds (distance) P-C4' energy: -151.187 flat angles C4'-P-C4' energy: -183.723 flat angles P-C4'-P energy: -132.536 tors. eta vs tors. theta energy: -237.138 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2521.228426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.228426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.950817 (E_RNA) where: Base-Base interactions energy: -1734.612 where: short stacking energy: -773.867 Base-Backbone interact. energy: -2.165 local terms energy: -788.173822 where: bonds (distance) C4'-P energy: -153.609 bonds (distance) P-C4' energy: -132.455 flat angles C4'-P-C4' energy: -169.175 flat angles P-C4'-P energy: -111.836 tors. eta vs tors. theta energy: -221.099 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2446.737129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.737129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.425350 (E_RNA) where: Base-Base interactions energy: -1660.844 where: short stacking energy: -688.479 Base-Backbone interact. energy: -2.577 local terms energy: -789.004617 where: bonds (distance) C4'-P energy: -147.645 bonds (distance) P-C4' energy: -155.270 flat angles C4'-P-C4' energy: -163.743 flat angles P-C4'-P energy: -100.907 tors. eta vs tors. theta energy: -221.440 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2270.086022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.086022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.925790 (E_RNA) where: Base-Base interactions energy: -1552.246 where: short stacking energy: -643.037 Base-Backbone interact. energy: -2.712 local terms energy: -720.967713 where: bonds (distance) C4'-P energy: -146.111 bonds (distance) P-C4' energy: -138.046 flat angles C4'-P-C4' energy: -155.259 flat angles P-C4'-P energy: -99.440 tors. eta vs tors. theta energy: -182.112 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2160.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.745558 (E_RNA) where: Base-Base interactions energy: -1471.074 where: short stacking energy: -619.469 Base-Backbone interact. energy: -3.082 local terms energy: -693.589599 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -135.490 flat angles C4'-P-C4' energy: -164.718 flat angles P-C4'-P energy: -83.404 tors. eta vs tors. theta energy: -168.779 Dist. restrs. and SS energy: 6.910 (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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2113.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.668658 (E_RNA) where: Base-Base interactions energy: -1435.544 where: short stacking energy: -583.448 Base-Backbone interact. energy: 1.224 local terms energy: -686.348291 where: bonds (distance) C4'-P energy: -138.344 bonds (distance) P-C4' energy: -145.665 flat angles C4'-P-C4' energy: -157.695 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -146.932 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1937.391715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.391715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.850669 (E_RNA) where: Base-Base interactions energy: -1348.462 where: short stacking energy: -549.669 Base-Backbone interact. energy: 6.048 local terms energy: -604.436912 where: bonds (distance) C4'-P energy: -117.702 bonds (distance) P-C4' energy: -135.331 flat angles C4'-P-C4' energy: -137.774 flat angles P-C4'-P energy: -90.926 tors. eta vs tors. theta energy: -122.704 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -3041.303130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.303130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.760771 (E_RNA) where: Base-Base interactions energy: -2127.237 where: short stacking energy: -886.578 Base-Backbone interact. energy: 2.109 local terms energy: -918.632002 where: bonds (distance) C4'-P energy: -166.821 bonds (distance) P-C4' energy: -168.736 flat angles C4'-P-C4' energy: -191.806 flat angles P-C4'-P energy: -126.151 tors. eta vs tors. theta energy: -265.118 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2893.575145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.471876 (E_RNA) where: Base-Base interactions energy: -1978.513 where: short stacking energy: -846.077 Base-Backbone interact. energy: 1.882 local terms energy: -921.840019 where: bonds (distance) C4'-P energy: -169.588 bonds (distance) P-C4' energy: -161.420 flat angles C4'-P-C4' energy: -197.419 flat angles P-C4'-P energy: -126.586 tors. eta vs tors. theta energy: -266.827 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2766.355028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.355028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.946492 (E_RNA) where: Base-Base interactions energy: -1898.403 where: short stacking energy: -814.515 Base-Backbone interact. energy: 0.286 local terms energy: -869.829429 where: bonds (distance) C4'-P energy: -154.078 bonds (distance) P-C4' energy: -154.089 flat angles C4'-P-C4' energy: -185.317 flat angles P-C4'-P energy: -123.503 tors. eta vs tors. theta energy: -252.844 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2741.500906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.500906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.316677 (E_RNA) where: Base-Base interactions energy: -1870.351 where: short stacking energy: -824.014 Base-Backbone interact. energy: -0.958 local terms energy: -874.007248 where: bonds (distance) C4'-P energy: -162.514 bonds (distance) P-C4' energy: -155.140 flat angles C4'-P-C4' energy: -194.026 flat angles P-C4'-P energy: -114.054 tors. eta vs tors. theta energy: -248.274 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2557.554212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.554212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.553053 (E_RNA) where: Base-Base interactions energy: -1748.213 where: short stacking energy: -747.717 Base-Backbone interact. energy: -3.775 local terms energy: -810.565197 where: bonds (distance) C4'-P energy: -161.070 bonds (distance) P-C4' energy: -156.220 flat angles C4'-P-C4' energy: -171.694 flat angles P-C4'-P energy: -111.776 tors. eta vs tors. theta energy: -209.806 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2424.272320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.272320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.670880 (E_RNA) where: Base-Base interactions energy: -1665.558 where: short stacking energy: -713.713 Base-Backbone interact. energy: -3.414 local terms energy: -759.699101 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -147.031 flat angles C4'-P-C4' energy: -167.183 flat angles P-C4'-P energy: -111.943 tors. eta vs tors. theta energy: -204.077 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2263.212672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.212672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.714822 (E_RNA) where: Base-Base interactions energy: -1567.827 where: short stacking energy: -645.931 Base-Backbone interact. energy: -3.424 local terms energy: -699.463387 where: bonds (distance) C4'-P energy: -149.936 bonds (distance) P-C4' energy: -147.975 flat angles C4'-P-C4' energy: -142.853 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -174.286 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2241.994504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.994504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.604311 (E_RNA) where: Base-Base interactions energy: -1525.045 where: short stacking energy: -622.297 Base-Backbone interact. energy: -1.318 local terms energy: -720.241957 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -166.128 flat angles C4'-P-C4' energy: -156.885 flat angles P-C4'-P energy: -86.155 tors. eta vs tors. theta energy: -165.546 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2113.610113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.610113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.731691 (E_RNA) where: Base-Base interactions energy: -1460.484 where: short stacking energy: -594.576 Base-Backbone interact. energy: 0.428 local terms energy: -659.675743 where: bonds (distance) C4'-P energy: -111.250 bonds (distance) P-C4' energy: -134.796 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -95.703 tors. eta vs tors. theta energy: -170.291 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1915.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.884620 (E_RNA) where: Base-Base interactions energy: -1300.585 where: short stacking energy: -510.287 Base-Backbone interact. energy: -3.449 local terms energy: -620.850230 where: bonds (distance) C4'-P energy: -121.910 bonds (distance) P-C4' energy: -141.401 flat angles C4'-P-C4' energy: -156.643 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -122.280 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -3060.242117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.242117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.764635 (E_RNA) where: Base-Base interactions energy: -2092.255 where: short stacking energy: -901.313 Base-Backbone interact. energy: -1.355 local terms energy: -968.154221 where: bonds (distance) C4'-P energy: -173.465 bonds (distance) P-C4' energy: -179.199 flat angles C4'-P-C4' energy: -202.973 flat angles P-C4'-P energy: -137.130 tors. eta vs tors. theta energy: -275.386 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2904.909229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.909229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.309958 (E_RNA) where: Base-Base interactions energy: -1988.505 where: short stacking energy: -867.316 Base-Backbone interact. energy: -0.051 local terms energy: -924.754118 where: bonds (distance) C4'-P energy: -174.189 bonds (distance) P-C4' energy: -171.136 flat angles C4'-P-C4' energy: -191.243 flat angles P-C4'-P energy: -127.712 tors. eta vs tors. theta energy: -260.474 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2790.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.134762 (E_RNA) where: Base-Base interactions energy: -1900.812 where: short stacking energy: -815.196 Base-Backbone interact. energy: -0.776 local terms energy: -892.547069 where: bonds (distance) C4'-P energy: -160.997 bonds (distance) P-C4' energy: -157.667 flat angles C4'-P-C4' energy: -190.357 flat angles P-C4'-P energy: -128.036 tors. eta vs tors. theta energy: -255.490 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2714.188708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.188708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.941933 (E_RNA) where: Base-Base interactions energy: -1879.397 where: short stacking energy: -835.870 Base-Backbone interact. energy: 0.359 local terms energy: -837.904405 where: bonds (distance) C4'-P energy: -141.736 bonds (distance) P-C4' energy: -160.029 flat angles C4'-P-C4' energy: -168.240 flat angles P-C4'-P energy: -116.963 tors. eta vs tors. theta energy: -250.937 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2583.062276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.062276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.328486 (E_RNA) where: Base-Base interactions energy: -1788.880 where: short stacking energy: -756.203 Base-Backbone interact. energy: -1.098 local terms energy: -796.350397 where: bonds (distance) C4'-P energy: -137.852 bonds (distance) P-C4' energy: -154.678 flat angles C4'-P-C4' energy: -176.497 flat angles P-C4'-P energy: -109.037 tors. eta vs tors. theta energy: -218.286 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2389.018950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.018950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.697896 (E_RNA) where: Base-Base interactions energy: -1607.181 where: short stacking energy: -682.085 Base-Backbone interact. energy: -0.936 local terms energy: -790.580933 where: bonds (distance) C4'-P energy: -148.709 bonds (distance) P-C4' energy: -151.559 flat angles C4'-P-C4' energy: -184.064 flat angles P-C4'-P energy: -118.054 tors. eta vs tors. theta energy: -188.195 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2338.653485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.653485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.862766 (E_RNA) where: Base-Base interactions energy: -1585.082 where: short stacking energy: -673.696 Base-Backbone interact. energy: -0.936 local terms energy: -758.845440 where: bonds (distance) C4'-P energy: -145.787 bonds (distance) P-C4' energy: -137.972 flat angles C4'-P-C4' energy: -171.903 flat angles P-C4'-P energy: -107.374 tors. eta vs tors. theta energy: -195.810 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2263.431626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.431626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.559468 (E_RNA) where: Base-Base interactions energy: -1585.306 where: short stacking energy: -668.786 Base-Backbone interact. energy: 4.244 local terms energy: -687.498067 where: bonds (distance) C4'-P energy: -115.859 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -166.143 flat angles P-C4'-P energy: -100.984 tors. eta vs tors. theta energy: -164.587 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2095.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.363104 (E_RNA) where: Base-Base interactions energy: -1452.584 where: short stacking energy: -598.614 Base-Backbone interact. energy: 0.469 local terms energy: -649.247797 where: bonds (distance) C4'-P energy: -96.308 bonds (distance) P-C4' energy: -126.010 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -118.774 tors. eta vs tors. theta energy: -158.649 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1949.802118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.802118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.216260 (E_RNA) where: Base-Base interactions energy: -1312.220 where: short stacking energy: -513.034 Base-Backbone interact. energy: -0.060 local terms energy: -648.936483 where: bonds (distance) C4'-P energy: -129.960 bonds (distance) P-C4' energy: -151.538 flat angles C4'-P-C4' energy: -141.316 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -143.402 Dist. restrs. and SS energy: 11.414 (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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3072.593183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.593183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.903945 (E_RNA) where: Base-Base interactions energy: -2154.337 where: short stacking energy: -932.906 Base-Backbone interact. energy: -5.562 local terms energy: -914.004499 where: bonds (distance) C4'-P energy: -141.065 bonds (distance) P-C4' energy: -169.080 flat angles C4'-P-C4' energy: -200.486 flat angles P-C4'-P energy: -127.106 tors. eta vs tors. theta energy: -276.266 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2967.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.766009 (E_RNA) where: Base-Base interactions energy: -2045.328 where: short stacking energy: -910.269 Base-Backbone interact. energy: 2.998 local terms energy: -931.435800 where: bonds (distance) C4'-P energy: -161.469 bonds (distance) P-C4' energy: -170.258 flat angles C4'-P-C4' energy: -189.208 flat angles P-C4'-P energy: -133.513 tors. eta vs tors. theta energy: -276.989 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2761.780464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.780464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.232629 (E_RNA) where: Base-Base interactions energy: -1892.923 where: short stacking energy: -822.469 Base-Backbone interact. energy: -2.441 local terms energy: -868.868281 where: bonds (distance) C4'-P energy: -148.446 bonds (distance) P-C4' energy: -161.694 flat angles C4'-P-C4' energy: -195.246 flat angles P-C4'-P energy: -111.421 tors. eta vs tors. theta energy: -252.062 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2696.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.990472 (E_RNA) where: Base-Base interactions energy: -1823.700 where: short stacking energy: -785.610 Base-Backbone interact. energy: -1.844 local terms energy: -873.446728 where: bonds (distance) C4'-P energy: -151.230 bonds (distance) P-C4' energy: -170.457 flat angles C4'-P-C4' energy: -188.580 flat angles P-C4'-P energy: -124.358 tors. eta vs tors. theta energy: -238.821 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2524.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.179750 (E_RNA) where: Base-Base interactions energy: -1722.615 where: short stacking energy: -742.315 Base-Backbone interact. energy: -2.705 local terms energy: -802.859879 where: bonds (distance) C4'-P energy: -162.513 bonds (distance) P-C4' energy: -150.583 flat angles C4'-P-C4' energy: -170.498 flat angles P-C4'-P energy: -112.802 tors. eta vs tors. theta energy: -206.464 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2406.597030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.597030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.852685 (E_RNA) where: Base-Base interactions energy: -1658.974 where: short stacking energy: -674.645 Base-Backbone interact. energy: 2.066 local terms energy: -753.944351 where: bonds (distance) C4'-P energy: -145.109 bonds (distance) P-C4' energy: -156.421 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -102.696 tors. eta vs tors. theta energy: -184.970 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2266.159622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.159622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.658117 (E_RNA) where: Base-Base interactions energy: -1543.389 where: short stacking energy: -663.704 Base-Backbone interact. energy: -1.226 local terms energy: -725.042777 where: bonds (distance) C4'-P energy: -131.495 bonds (distance) P-C4' energy: -142.812 flat angles C4'-P-C4' energy: -165.590 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -183.464 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2234.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.384754 (E_RNA) where: Base-Base interactions energy: -1563.358 where: short stacking energy: -653.445 Base-Backbone interact. energy: 0.810 local terms energy: -675.836968 where: bonds (distance) C4'-P energy: -123.599 bonds (distance) P-C4' energy: -122.823 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -93.737 tors. eta vs tors. theta energy: -180.102 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2067.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.937637 (E_RNA) where: Base-Base interactions energy: -1462.451 where: short stacking energy: -595.202 Base-Backbone interact. energy: -0.701 local terms energy: -610.786104 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -115.746 flat angles C4'-P-C4' energy: -141.506 flat angles P-C4'-P energy: -90.524 tors. eta vs tors. theta energy: -145.183 Dist. restrs. and SS energy: 6.928 (S_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: 437 Temperature: 1.350000 Total energy: -1964.106923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.106923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.900490 (E_RNA) where: Base-Base interactions energy: -1355.806 where: short stacking energy: -541.279 Base-Backbone interact. energy: -1.840 local terms energy: -616.254825 where: bonds (distance) C4'-P energy: -128.326 bonds (distance) P-C4' energy: -128.933 flat angles C4'-P-C4' energy: -119.316 flat angles P-C4'-P energy: -90.695 tors. eta vs tors. theta energy: -148.985 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3049.385045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.385045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.073131 (E_RNA) where: Base-Base interactions energy: -2125.236 where: short stacking energy: -909.558 Base-Backbone interact. energy: 0.197 local terms energy: -926.033529 where: bonds (distance) C4'-P energy: -166.393 bonds (distance) P-C4' energy: -168.549 flat angles C4'-P-C4' energy: -198.408 flat angles P-C4'-P energy: -129.645 tors. eta vs tors. theta energy: -263.039 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2914.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.886719 (E_RNA) where: Base-Base interactions energy: -1998.097 where: short stacking energy: -872.385 Base-Backbone interact. energy: -2.245 local terms energy: -920.544208 where: bonds (distance) C4'-P energy: -166.141 bonds (distance) P-C4' energy: -170.039 flat angles C4'-P-C4' energy: -195.161 flat angles P-C4'-P energy: -124.443 tors. eta vs tors. theta energy: -264.760 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2766.880172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.880172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.905329 (E_RNA) where: Base-Base interactions energy: -1868.359 where: short stacking energy: -803.523 Base-Backbone interact. energy: -1.967 local terms energy: -900.579562 where: bonds (distance) C4'-P energy: -168.998 bonds (distance) P-C4' energy: -165.281 flat angles C4'-P-C4' energy: -188.164 flat angles P-C4'-P energy: -116.522 tors. eta vs tors. theta energy: -261.614 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2719.749347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.749347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.773555 (E_RNA) where: Base-Base interactions energy: -1861.131 where: short stacking energy: -827.031 Base-Backbone interact. energy: -2.059 local terms energy: -857.584161 where: bonds (distance) C4'-P energy: -154.252 bonds (distance) P-C4' energy: -151.045 flat angles C4'-P-C4' energy: -195.517 flat angles P-C4'-P energy: -111.396 tors. eta vs tors. theta energy: -245.374 Dist. restrs. and SS energy: 1.024 (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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2582.764951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.764951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.295121 (E_RNA) where: Base-Base interactions energy: -1743.533 where: short stacking energy: -754.897 Base-Backbone interact. energy: 0.219 local terms energy: -843.981800 where: bonds (distance) C4'-P energy: -179.112 bonds (distance) P-C4' energy: -147.938 flat angles C4'-P-C4' energy: -165.707 flat angles P-C4'-P energy: -128.415 tors. eta vs tors. theta energy: -222.811 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2452.529817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.529817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.803750 (E_RNA) where: Base-Base interactions energy: -1677.633 where: short stacking energy: -697.060 Base-Backbone interact. energy: 0.267 local terms energy: -780.437872 where: bonds (distance) C4'-P energy: -159.521 bonds (distance) P-C4' energy: -147.979 flat angles C4'-P-C4' energy: -159.507 flat angles P-C4'-P energy: -108.924 tors. eta vs tors. theta energy: -204.506 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2329.096900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.096900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.198016 (E_RNA) where: Base-Base interactions energy: -1604.063 where: short stacking energy: -665.959 Base-Backbone interact. energy: -0.770 local terms energy: -726.364943 where: bonds (distance) C4'-P energy: -152.003 bonds (distance) P-C4' energy: -130.542 flat angles C4'-P-C4' energy: -156.943 flat angles P-C4'-P energy: -98.140 tors. eta vs tors. theta energy: -188.737 Dist. restrs. and SS energy: 2.101 (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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2219.565688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.870599 (E_RNA) where: Base-Base interactions energy: -1517.414 where: short stacking energy: -645.076 Base-Backbone interact. energy: -1.301 local terms energy: -704.155713 where: bonds (distance) C4'-P energy: -140.304 bonds (distance) P-C4' energy: -137.591 flat angles C4'-P-C4' energy: -162.035 flat angles P-C4'-P energy: -89.889 tors. eta vs tors. theta energy: -174.337 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2132.490126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.490126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.832790 (E_RNA) where: Base-Base interactions energy: -1452.654 where: short stacking energy: -597.590 Base-Backbone interact. energy: 1.668 local terms energy: -690.846069 where: bonds (distance) C4'-P energy: -130.055 bonds (distance) P-C4' energy: -141.730 flat angles C4'-P-C4' energy: -155.368 flat angles P-C4'-P energy: -112.156 tors. eta vs tors. theta energy: -151.538 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1970.319687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.319687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.449195 (E_RNA) where: Base-Base interactions energy: -1341.451 where: short stacking energy: -536.100 Base-Backbone interact. energy: -1.227 local terms energy: -632.771728 where: bonds (distance) C4'-P energy: -139.313 bonds (distance) P-C4' energy: -130.890 flat angles C4'-P-C4' energy: -149.949 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -120.015 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3077.428777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.428777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.117024 (E_RNA) where: Base-Base interactions energy: -2140.497 where: short stacking energy: -934.313 Base-Backbone interact. energy: -4.422 local terms energy: -934.198315 where: bonds (distance) C4'-P energy: -149.041 bonds (distance) P-C4' energy: -163.727 flat angles C4'-P-C4' energy: -195.581 flat angles P-C4'-P energy: -146.210 tors. eta vs tors. theta energy: -279.639 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2918.539787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.539787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.855315 (E_RNA) where: Base-Base interactions energy: -2014.947 where: short stacking energy: -893.661 Base-Backbone interact. energy: -2.985 local terms energy: -907.923669 where: bonds (distance) C4'-P energy: -156.095 bonds (distance) P-C4' energy: -162.486 flat angles C4'-P-C4' energy: -192.539 flat angles P-C4'-P energy: -125.165 tors. eta vs tors. theta energy: -271.639 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2759.163273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.163273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.527550 (E_RNA) where: Base-Base interactions energy: -1873.989 where: short stacking energy: -824.881 Base-Backbone interact. energy: -2.284 local terms energy: -886.254090 where: bonds (distance) C4'-P energy: -139.939 bonds (distance) P-C4' energy: -174.292 flat angles C4'-P-C4' energy: -193.665 flat angles P-C4'-P energy: -134.063 tors. eta vs tors. theta energy: -244.295 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2712.653979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.653979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.578097 (E_RNA) where: Base-Base interactions energy: -1850.879 where: short stacking energy: -811.195 Base-Backbone interact. energy: -0.122 local terms energy: -864.576336 where: bonds (distance) C4'-P energy: -132.721 bonds (distance) P-C4' energy: -159.191 flat angles C4'-P-C4' energy: -200.807 flat angles P-C4'-P energy: -122.837 tors. eta vs tors. theta energy: -249.020 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2543.634869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.634869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.010530 (E_RNA) where: Base-Base interactions energy: -1717.499 where: short stacking energy: -777.805 Base-Backbone interact. energy: -5.894 local terms energy: -825.617491 where: bonds (distance) C4'-P energy: -132.774 bonds (distance) P-C4' energy: -154.334 flat angles C4'-P-C4' energy: -182.395 flat angles P-C4'-P energy: -124.664 tors. eta vs tors. theta energy: -231.450 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2409.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.115538 (E_RNA) where: Base-Base interactions energy: -1655.866 where: short stacking energy: -683.897 Base-Backbone interact. energy: -0.898 local terms energy: -756.351815 where: bonds (distance) C4'-P energy: -144.877 bonds (distance) P-C4' energy: -137.564 flat angles C4'-P-C4' energy: -174.542 flat angles P-C4'-P energy: -108.162 tors. eta vs tors. theta energy: -191.206 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2374.162755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.162755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.299059 (E_RNA) where: Base-Base interactions energy: -1609.605 where: short stacking energy: -663.575 Base-Backbone interact. energy: -5.357 local terms energy: -763.337046 where: bonds (distance) C4'-P energy: -142.130 bonds (distance) P-C4' energy: -135.989 flat angles C4'-P-C4' energy: -168.564 flat angles P-C4'-P energy: -111.879 tors. eta vs tors. theta energy: -204.775 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: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2185.149057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.457687 (E_RNA) where: Base-Base interactions energy: -1490.548 where: short stacking energy: -599.290 Base-Backbone interact. energy: 0.522 local terms energy: -699.431392 where: bonds (distance) C4'-P energy: -149.312 bonds (distance) P-C4' energy: -138.081 flat angles C4'-P-C4' energy: -164.990 flat angles P-C4'-P energy: -86.169 tors. eta vs tors. theta energy: -160.878 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2053.789178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.789178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.759121 (E_RNA) where: Base-Base interactions energy: -1403.528 where: short stacking energy: -570.222 Base-Backbone interact. energy: 1.217 local terms energy: -661.447486 where: bonds (distance) C4'-P energy: -122.549 bonds (distance) P-C4' energy: -147.028 flat angles C4'-P-C4' energy: -148.816 flat angles P-C4'-P energy: -91.774 tors. eta vs tors. theta energy: -151.280 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1917.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.287639 (E_RNA) where: Base-Base interactions energy: -1312.848 where: short stacking energy: -474.590 Base-Backbone interact. energy: 2.120 local terms energy: -623.559929 where: bonds (distance) C4'-P energy: -136.682 bonds (distance) P-C4' energy: -127.746 flat angles C4'-P-C4' energy: -146.171 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -107.523 Dist. restrs. and SS energy: 17.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -3059.141477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.141477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.818570 (E_RNA) where: Base-Base interactions energy: -2131.782 where: short stacking energy: -906.043 Base-Backbone interact. energy: -0.268 local terms energy: -928.768215 where: bonds (distance) C4'-P energy: -182.451 bonds (distance) P-C4' energy: -161.516 flat angles C4'-P-C4' energy: -185.921 flat angles P-C4'-P energy: -137.482 tors. eta vs tors. theta energy: -261.398 Dist. restrs. and SS energy: 1.677 (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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2928.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.209175 (E_RNA) where: Base-Base interactions energy: -2011.170 where: short stacking energy: -871.503 Base-Backbone interact. energy: -3.501 local terms energy: -922.538369 where: bonds (distance) C4'-P energy: -167.386 bonds (distance) P-C4' energy: -165.873 flat angles C4'-P-C4' energy: -192.819 flat angles P-C4'-P energy: -132.545 tors. eta vs tors. theta energy: -263.915 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2816.619422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.619422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.110113 (E_RNA) where: Base-Base interactions energy: -1941.307 where: short stacking energy: -868.359 Base-Backbone interact. energy: -2.463 local terms energy: -877.340502 where: bonds (distance) C4'-P energy: -165.774 bonds (distance) P-C4' energy: -152.515 flat angles C4'-P-C4' energy: -181.754 flat angles P-C4'-P energy: -127.773 tors. eta vs tors. theta energy: -249.525 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2731.325840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.338161 (E_RNA) where: Base-Base interactions energy: -1881.230 where: short stacking energy: -819.259 Base-Backbone interact. energy: -6.055 local terms energy: -848.052840 where: bonds (distance) C4'-P energy: -130.710 bonds (distance) P-C4' energy: -149.371 flat angles C4'-P-C4' energy: -197.074 flat angles P-C4'-P energy: -121.066 tors. eta vs tors. theta energy: -249.832 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2589.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.486766 (E_RNA) where: Base-Base interactions energy: -1793.774 where: short stacking energy: -758.991 Base-Backbone interact. energy: 1.278 local terms energy: -800.990465 where: bonds (distance) C4'-P energy: -135.613 bonds (distance) P-C4' energy: -152.694 flat angles C4'-P-C4' energy: -175.457 flat angles P-C4'-P energy: -109.662 tors. eta vs tors. theta energy: -227.565 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2438.351204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.351204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.689813 (E_RNA) where: Base-Base interactions energy: -1651.198 where: short stacking energy: -687.370 Base-Backbone interact. energy: -1.840 local terms energy: -787.652289 where: bonds (distance) C4'-P energy: -159.118 bonds (distance) P-C4' energy: -143.469 flat angles C4'-P-C4' energy: -157.063 flat angles P-C4'-P energy: -118.073 tors. eta vs tors. theta energy: -209.929 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2345.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.402141 (E_RNA) where: Base-Base interactions energy: -1600.836 where: short stacking energy: -643.690 Base-Backbone interact. energy: -3.563 local terms energy: -744.003602 where: bonds (distance) C4'-P energy: -139.250 bonds (distance) P-C4' energy: -166.981 flat angles C4'-P-C4' energy: -155.617 flat angles P-C4'-P energy: -102.952 tors. eta vs tors. theta energy: -179.204 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2236.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.630678 (E_RNA) where: Base-Base interactions energy: -1525.534 where: short stacking energy: -648.765 Base-Backbone interact. energy: -0.020 local terms energy: -717.076663 where: bonds (distance) C4'-P energy: -131.836 bonds (distance) P-C4' energy: -133.684 flat angles C4'-P-C4' energy: -162.837 flat angles P-C4'-P energy: -101.279 tors. eta vs tors. theta energy: -187.441 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2080.968234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.968234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.683312 (E_RNA) where: Base-Base interactions energy: -1432.494 where: short stacking energy: -573.852 Base-Backbone interact. energy: -0.380 local terms energy: -652.810008 where: bonds (distance) C4'-P energy: -131.264 bonds (distance) P-C4' energy: -143.188 flat angles C4'-P-C4' energy: -145.078 flat angles P-C4'-P energy: -75.017 tors. eta vs tors. theta energy: -158.264 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1974.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.680363 (E_RNA) where: Base-Base interactions energy: -1358.794 where: short stacking energy: -541.482 Base-Backbone interact. energy: 3.171 local terms energy: -628.057473 where: bonds (distance) C4'-P energy: -130.364 bonds (distance) P-C4' energy: -129.733 flat angles C4'-P-C4' energy: -143.159 flat angles P-C4'-P energy: -90.639 tors. eta vs tors. theta energy: -134.162 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -3050.718464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.718464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.061216 (E_RNA) where: Base-Base interactions energy: -2117.673 where: short stacking energy: -913.724 Base-Backbone interact. energy: 0.444 local terms energy: -934.832535 where: bonds (distance) C4'-P energy: -168.694 bonds (distance) P-C4' energy: -174.394 flat angles C4'-P-C4' energy: -204.895 flat angles P-C4'-P energy: -128.055 tors. eta vs tors. theta energy: -258.795 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2918.993796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.175404 (E_RNA) where: Base-Base interactions energy: -2048.217 where: short stacking energy: -883.379 Base-Backbone interact. energy: -0.663 local terms energy: -878.295490 where: bonds (distance) C4'-P energy: -154.889 bonds (distance) P-C4' energy: -156.348 flat angles C4'-P-C4' energy: -185.235 flat angles P-C4'-P energy: -117.208 tors. eta vs tors. theta energy: -264.615 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2766.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.033716 (E_RNA) where: Base-Base interactions energy: -1892.468 where: short stacking energy: -831.228 Base-Backbone interact. energy: 3.438 local terms energy: -880.003233 where: bonds (distance) C4'-P energy: -158.006 bonds (distance) P-C4' energy: -167.282 flat angles C4'-P-C4' energy: -174.673 flat angles P-C4'-P energy: -131.885 tors. eta vs tors. theta energy: -248.157 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2701.425545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.425545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.276491 (E_RNA) where: Base-Base interactions energy: -1875.642 where: short stacking energy: -828.328 Base-Backbone interact. energy: 0.859 local terms energy: -829.493356 where: bonds (distance) C4'-P energy: -148.089 bonds (distance) P-C4' energy: -154.407 flat angles C4'-P-C4' energy: -184.440 flat angles P-C4'-P energy: -108.077 tors. eta vs tors. theta energy: -234.481 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2595.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.659174 (E_RNA) where: Base-Base interactions energy: -1783.456 where: short stacking energy: -777.978 Base-Backbone interact. energy: -0.710 local terms energy: -815.493029 where: bonds (distance) C4'-P energy: -137.593 bonds (distance) P-C4' energy: -151.797 flat angles C4'-P-C4' energy: -167.297 flat angles P-C4'-P energy: -125.528 tors. eta vs tors. theta energy: -233.279 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2494.938250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.938250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.488046 (E_RNA) where: Base-Base interactions energy: -1745.999 where: short stacking energy: -729.545 Base-Backbone interact. energy: -2.491 local terms energy: -752.998199 where: bonds (distance) C4'-P energy: -145.058 bonds (distance) P-C4' energy: -133.994 flat angles C4'-P-C4' energy: -177.393 flat angles P-C4'-P energy: -100.457 tors. eta vs tors. theta energy: -196.096 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2314.918451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.918451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.927844 (E_RNA) where: Base-Base interactions energy: -1592.781 where: short stacking energy: -673.864 Base-Backbone interact. energy: -3.407 local terms energy: -721.739890 where: bonds (distance) C4'-P energy: -145.715 bonds (distance) P-C4' energy: -142.681 flat angles C4'-P-C4' energy: -148.125 flat angles P-C4'-P energy: -102.963 tors. eta vs tors. theta energy: -182.256 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2222.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.496187 (E_RNA) where: Base-Base interactions energy: -1521.231 where: short stacking energy: -625.302 Base-Backbone interact. energy: -3.154 local terms energy: -703.110993 where: bonds (distance) C4'-P energy: -141.867 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -151.455 flat angles P-C4'-P energy: -87.872 tors. eta vs tors. theta energy: -180.898 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2041.141973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.842239 (E_RNA) where: Base-Base interactions energy: -1408.930 where: short stacking energy: -569.861 Base-Backbone interact. energy: -2.756 local terms energy: -636.155606 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -133.981 flat angles C4'-P-C4' energy: -138.026 flat angles P-C4'-P energy: -96.831 tors. eta vs tors. theta energy: -130.833 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -2013.574276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.574276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.806346 (E_RNA) where: Base-Base interactions energy: -1400.505 where: short stacking energy: -583.308 Base-Backbone interact. energy: 1.576 local terms energy: -622.877468 where: bonds (distance) C4'-P energy: -122.439 bonds (distance) P-C4' energy: -114.280 flat angles C4'-P-C4' energy: -153.046 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -143.641 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -3032.644202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.644202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.912471 (E_RNA) where: Base-Base interactions energy: -2125.204 where: short stacking energy: -890.731 Base-Backbone interact. energy: -3.349 local terms energy: -905.359822 where: bonds (distance) C4'-P energy: -168.847 bonds (distance) P-C4' energy: -180.054 flat angles C4'-P-C4' energy: -192.357 flat angles P-C4'-P energy: -113.187 tors. eta vs tors. theta energy: -250.914 Dist. restrs. and SS energy: 1.268 (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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2914.092429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.092429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.058688 (E_RNA) where: Base-Base interactions energy: -2015.642 where: short stacking energy: -871.998 Base-Backbone interact. energy: 0.929 local terms energy: -907.346030 where: bonds (distance) C4'-P energy: -163.094 bonds (distance) P-C4' energy: -171.058 flat angles C4'-P-C4' energy: -183.826 flat angles P-C4'-P energy: -118.959 tors. eta vs tors. theta energy: -270.409 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2777.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.305967 (E_RNA) where: Base-Base interactions energy: -1906.749 where: short stacking energy: -824.803 Base-Backbone interact. energy: -4.273 local terms energy: -868.283508 where: bonds (distance) C4'-P energy: -152.924 bonds (distance) P-C4' energy: -168.706 flat angles C4'-P-C4' energy: -172.887 flat angles P-C4'-P energy: -122.980 tors. eta vs tors. theta energy: -250.787 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2723.816677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.816677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.339321 (E_RNA) where: Base-Base interactions energy: -1849.896 where: short stacking energy: -769.780 Base-Backbone interact. energy: 3.654 local terms energy: -880.097783 where: bonds (distance) C4'-P energy: -165.811 bonds (distance) P-C4' energy: -166.051 flat angles C4'-P-C4' energy: -189.044 flat angles P-C4'-P energy: -126.970 tors. eta vs tors. theta energy: -232.223 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2534.702590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.702590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.907986 (E_RNA) where: Base-Base interactions energy: -1752.779 where: short stacking energy: -729.068 Base-Backbone interact. energy: 0.539 local terms energy: -784.668414 where: bonds (distance) C4'-P energy: -147.892 bonds (distance) P-C4' energy: -157.019 flat angles C4'-P-C4' energy: -177.918 flat angles P-C4'-P energy: -101.932 tors. eta vs tors. theta energy: -199.907 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2446.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.237156 (E_RNA) where: Base-Base interactions energy: -1675.396 where: short stacking energy: -678.941 Base-Backbone interact. energy: -0.839 local terms energy: -776.002147 where: bonds (distance) C4'-P energy: -144.691 bonds (distance) P-C4' energy: -150.575 flat angles C4'-P-C4' energy: -172.587 flat angles P-C4'-P energy: -99.190 tors. eta vs tors. theta energy: -208.958 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2304.199984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.199984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.259197 (E_RNA) where: Base-Base interactions energy: -1572.737 where: short stacking energy: -671.814 Base-Backbone interact. energy: -2.949 local terms energy: -731.573901 where: bonds (distance) C4'-P energy: -145.684 bonds (distance) P-C4' energy: -130.801 flat angles C4'-P-C4' energy: -156.098 flat angles P-C4'-P energy: -114.173 tors. eta vs tors. theta energy: -184.818 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2259.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.728617 (E_RNA) where: Base-Base interactions energy: -1540.740 where: short stacking energy: -622.315 Base-Backbone interact. energy: 3.045 local terms energy: -725.033367 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -156.525 flat angles C4'-P-C4' energy: -166.438 flat angles P-C4'-P energy: -106.434 tors. eta vs tors. theta energy: -156.265 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2125.356273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.356273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.074872 (E_RNA) where: Base-Base interactions energy: -1492.173 where: short stacking energy: -596.747 Base-Backbone interact. energy: -0.172 local terms energy: -647.729715 where: bonds (distance) C4'-P energy: -125.042 bonds (distance) P-C4' energy: -115.910 flat angles C4'-P-C4' energy: -154.738 flat angles P-C4'-P energy: -88.707 tors. eta vs tors. theta energy: -163.332 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1944.986604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.986604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.760654 (E_RNA) where: Base-Base interactions energy: -1373.521 where: short stacking energy: -564.081 Base-Backbone interact. energy: 0.736 local terms energy: -576.975469 where: bonds (distance) C4'-P energy: -110.695 bonds (distance) P-C4' energy: -107.434 flat angles C4'-P-C4' energy: -142.823 flat angles P-C4'-P energy: -85.858 tors. eta vs tors. theta energy: -130.165 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3034.236505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.236505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.580104 (E_RNA) where: Base-Base interactions energy: -2125.488 where: short stacking energy: -897.438 Base-Backbone interact. energy: -5.428 local terms energy: -904.664742 where: bonds (distance) C4'-P energy: -165.377 bonds (distance) P-C4' energy: -163.892 flat angles C4'-P-C4' energy: -194.091 flat angles P-C4'-P energy: -118.230 tors. eta vs tors. theta energy: -263.075 Dist. restrs. and SS energy: 1.344 (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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2961.925367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.925367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.152413 (E_RNA) where: Base-Base interactions energy: -2035.434 where: short stacking energy: -871.597 Base-Backbone interact. energy: -0.388 local terms energy: -932.329834 where: bonds (distance) C4'-P energy: -161.392 bonds (distance) P-C4' energy: -164.256 flat angles C4'-P-C4' energy: -191.762 flat angles P-C4'-P energy: -146.467 tors. eta vs tors. theta energy: -268.453 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2744.621917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.621917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.538663 (E_RNA) where: Base-Base interactions energy: -1874.590 where: short stacking energy: -824.667 Base-Backbone interact. energy: -3.219 local terms energy: -868.729721 where: bonds (distance) C4'-P energy: -153.062 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -191.692 flat angles P-C4'-P energy: -127.735 tors. eta vs tors. theta energy: -246.783 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2708.375820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.375820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.612495 (E_RNA) where: Base-Base interactions energy: -1861.007 where: short stacking energy: -800.877 Base-Backbone interact. energy: 0.346 local terms energy: -850.951287 where: bonds (distance) C4'-P energy: -167.100 bonds (distance) P-C4' energy: -150.949 flat angles C4'-P-C4' energy: -181.682 flat angles P-C4'-P energy: -115.079 tors. eta vs tors. theta energy: -236.142 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2604.922726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.922726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.503796 (E_RNA) where: Base-Base interactions energy: -1757.637 where: short stacking energy: -772.737 Base-Backbone interact. energy: -1.157 local terms energy: -849.709543 where: bonds (distance) C4'-P energy: -136.931 bonds (distance) P-C4' energy: -163.968 flat angles C4'-P-C4' energy: -181.358 flat angles P-C4'-P energy: -129.464 tors. eta vs tors. theta energy: -237.989 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2430.942714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.942714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.345478 (E_RNA) where: Base-Base interactions energy: -1655.315 where: short stacking energy: -702.526 Base-Backbone interact. energy: -1.256 local terms energy: -780.773699 where: bonds (distance) C4'-P energy: -140.982 bonds (distance) P-C4' energy: -151.468 flat angles C4'-P-C4' energy: -153.806 flat angles P-C4'-P energy: -129.043 tors. eta vs tors. theta energy: -205.476 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2311.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.319383 (E_RNA) where: Base-Base interactions energy: -1583.745 where: short stacking energy: -681.496 Base-Backbone interact. energy: -1.192 local terms energy: -733.382099 where: bonds (distance) C4'-P energy: -141.243 bonds (distance) P-C4' energy: -149.463 flat angles C4'-P-C4' energy: -149.846 flat angles P-C4'-P energy: -94.419 tors. eta vs tors. theta energy: -198.411 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2245.517186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.517186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.154324 (E_RNA) where: Base-Base interactions energy: -1506.100 where: short stacking energy: -619.326 Base-Backbone interact. energy: -1.333 local terms energy: -742.721066 where: bonds (distance) C4'-P energy: -131.512 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -182.869 flat angles P-C4'-P energy: -100.795 tors. eta vs tors. theta energy: -192.648 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -2120.321873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.321873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.343470 (E_RNA) where: Base-Base interactions energy: -1471.081 where: short stacking energy: -605.226 Base-Backbone interact. energy: 5.104 local terms energy: -660.366758 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -116.300 flat angles C4'-P-C4' energy: -158.974 flat angles P-C4'-P energy: -72.180 tors. eta vs tors. theta energy: -181.715 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1862.325847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.325847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.639746 (E_RNA) where: Base-Base interactions energy: -1294.795 where: short stacking energy: -530.922 Base-Backbone interact. energy: 4.131 local terms energy: -589.975591 where: bonds (distance) C4'-P energy: -119.010 bonds (distance) P-C4' energy: -121.247 flat angles C4'-P-C4' energy: -133.341 flat angles P-C4'-P energy: -94.413 tors. eta vs tors. theta energy: -121.965 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3057.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.250534 (E_RNA) where: Base-Base interactions energy: -2110.296 where: short stacking energy: -887.101 Base-Backbone interact. energy: -2.212 local terms energy: -945.742142 where: bonds (distance) C4'-P energy: -167.145 bonds (distance) P-C4' energy: -171.192 flat angles C4'-P-C4' energy: -202.844 flat angles P-C4'-P energy: -140.912 tors. eta vs tors. theta energy: -263.649 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2983.524449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.524449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.103227 (E_RNA) where: Base-Base interactions energy: -2061.340 where: short stacking energy: -897.037 Base-Backbone interact. energy: -0.315 local terms energy: -927.448368 where: bonds (distance) C4'-P energy: -162.093 bonds (distance) P-C4' energy: -164.310 flat angles C4'-P-C4' energy: -193.924 flat angles P-C4'-P energy: -125.965 tors. eta vs tors. theta energy: -281.156 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2787.534911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.534911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.889039 (E_RNA) where: Base-Base interactions energy: -1902.361 where: short stacking energy: -837.309 Base-Backbone interact. energy: -1.912 local terms energy: -885.616331 where: bonds (distance) C4'-P energy: -153.848 bonds (distance) P-C4' energy: -172.851 flat angles C4'-P-C4' energy: -181.053 flat angles P-C4'-P energy: -124.808 tors. eta vs tors. theta energy: -253.056 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2669.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.740195 (E_RNA) where: Base-Base interactions energy: -1854.734 where: short stacking energy: -784.999 Base-Backbone interact. energy: -3.211 local terms energy: -813.795124 where: bonds (distance) C4'-P energy: -148.657 bonds (distance) P-C4' energy: -149.594 flat angles C4'-P-C4' energy: -173.726 flat angles P-C4'-P energy: -104.399 tors. eta vs tors. theta energy: -237.419 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2583.406526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.406526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.335471 (E_RNA) where: Base-Base interactions energy: -1797.012 where: short stacking energy: -778.675 Base-Backbone interact. energy: -4.218 local terms energy: -788.105868 where: bonds (distance) C4'-P energy: -142.131 bonds (distance) P-C4' energy: -129.991 flat angles C4'-P-C4' energy: -171.217 flat angles P-C4'-P energy: -116.187 tors. eta vs tors. theta energy: -228.580 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2436.898671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.898671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.855252 (E_RNA) where: Base-Base interactions energy: -1699.045 where: short stacking energy: -711.492 Base-Backbone interact. energy: 1.331 local terms energy: -743.140400 where: bonds (distance) C4'-P energy: -149.722 bonds (distance) P-C4' energy: -139.299 flat angles C4'-P-C4' energy: -161.606 flat angles P-C4'-P energy: -105.492 tors. eta vs tors. theta energy: -187.021 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2321.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.675945 (E_RNA) where: Base-Base interactions energy: -1605.645 where: short stacking energy: -677.484 Base-Backbone interact. energy: -1.298 local terms energy: -717.733390 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -168.246 flat angles P-C4'-P energy: -78.942 tors. eta vs tors. theta energy: -195.479 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2257.178205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.178205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.443258 (E_RNA) where: Base-Base interactions energy: -1554.898 where: short stacking energy: -657.398 Base-Backbone interact. energy: -3.222 local terms energy: -703.323763 where: bonds (distance) C4'-P energy: -141.396 bonds (distance) P-C4' energy: -130.402 flat angles C4'-P-C4' energy: -159.343 flat angles P-C4'-P energy: -90.147 tors. eta vs tors. theta energy: -182.036 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -2093.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.900627 (E_RNA) where: Base-Base interactions energy: -1420.858 where: short stacking energy: -606.090 Base-Backbone interact. energy: -3.922 local terms energy: -682.120542 where: bonds (distance) C4'-P energy: -135.385 bonds (distance) P-C4' energy: -136.108 flat angles C4'-P-C4' energy: -147.911 flat angles P-C4'-P energy: -103.767 tors. eta vs tors. theta energy: -158.950 Dist. restrs. and SS energy: 13.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1914.183929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.244319 (E_RNA) where: Base-Base interactions energy: -1315.911 where: short stacking energy: -525.279 Base-Backbone interact. energy: 1.141 local terms energy: -609.474167 where: bonds (distance) C4'-P energy: -131.082 bonds (distance) P-C4' energy: -138.782 flat angles C4'-P-C4' energy: -140.828 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -126.076 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3074.966581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.966581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.169284 (E_RNA) where: Base-Base interactions energy: -2148.224 where: short stacking energy: -912.952 Base-Backbone interact. energy: 1.676 local terms energy: -929.620560 where: bonds (distance) C4'-P energy: -173.260 bonds (distance) P-C4' energy: -164.781 flat angles C4'-P-C4' energy: -204.526 flat angles P-C4'-P energy: -122.612 tors. eta vs tors. theta energy: -264.441 Dist. restrs. and SS energy: 1.203 (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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2958.931580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.931580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.341519 (E_RNA) where: Base-Base interactions energy: -2016.378 where: short stacking energy: -902.083 Base-Backbone interact. energy: -5.505 local terms energy: -945.458335 where: bonds (distance) C4'-P energy: -167.666 bonds (distance) P-C4' energy: -163.052 flat angles C4'-P-C4' energy: -205.526 flat angles P-C4'-P energy: -125.755 tors. eta vs tors. theta energy: -283.459 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: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2748.319373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.319373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.177452 (E_RNA) where: Base-Base interactions energy: -1895.273 where: short stacking energy: -828.546 Base-Backbone interact. energy: -2.971 local terms energy: -851.934043 where: bonds (distance) C4'-P energy: -126.246 bonds (distance) P-C4' energy: -167.234 flat angles C4'-P-C4' energy: -188.442 flat angles P-C4'-P energy: -120.473 tors. eta vs tors. theta energy: -249.539 Dist. restrs. and SS energy: 1.858 (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: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2710.510219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.510219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.867867 (E_RNA) where: Base-Base interactions energy: -1831.612 where: short stacking energy: -810.811 Base-Backbone interact. energy: -0.908 local terms energy: -881.348046 where: bonds (distance) C4'-P energy: -161.950 bonds (distance) P-C4' energy: -158.198 flat angles C4'-P-C4' energy: -192.801 flat angles P-C4'-P energy: -122.480 tors. eta vs tors. theta energy: -245.919 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2595.812720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.812720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.698478 (E_RNA) where: Base-Base interactions energy: -1784.168 where: short stacking energy: -754.534 Base-Backbone interact. energy: -3.786 local terms energy: -811.744248 where: bonds (distance) C4'-P energy: -153.906 bonds (distance) P-C4' energy: -145.621 flat angles C4'-P-C4' energy: -172.668 flat angles P-C4'-P energy: -119.119 tors. eta vs tors. theta energy: -220.429 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: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2397.013898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.013898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.796610 (E_RNA) where: Base-Base interactions energy: -1660.739 where: short stacking energy: -706.641 Base-Backbone interact. energy: -0.690 local terms energy: -739.367888 where: bonds (distance) C4'-P energy: -141.487 bonds (distance) P-C4' energy: -139.125 flat angles C4'-P-C4' energy: -150.364 flat angles P-C4'-P energy: -118.848 tors. eta vs tors. theta energy: -189.544 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2310.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.654105 (E_RNA) where: Base-Base interactions energy: -1569.044 where: short stacking energy: -653.177 Base-Backbone interact. energy: -2.853 local terms energy: -742.757222 where: bonds (distance) C4'-P energy: -150.066 bonds (distance) P-C4' energy: -151.154 flat angles C4'-P-C4' energy: -173.988 flat angles P-C4'-P energy: -76.554 tors. eta vs tors. theta energy: -190.995 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2247.199104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.199104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.257119 (E_RNA) where: Base-Base interactions energy: -1535.588 where: short stacking energy: -630.923 Base-Backbone interact. energy: -0.200 local terms energy: -716.469140 where: bonds (distance) C4'-P energy: -143.287 bonds (distance) P-C4' energy: -126.390 flat angles C4'-P-C4' energy: -163.336 flat angles P-C4'-P energy: -91.784 tors. eta vs tors. theta energy: -191.673 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2156.986650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.986650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.137073 (E_RNA) where: Base-Base interactions energy: -1519.961 where: short stacking energy: -631.310 Base-Backbone interact. energy: 1.003 local terms energy: -647.179444 where: bonds (distance) C4'-P energy: -127.613 bonds (distance) P-C4' energy: -120.871 flat angles C4'-P-C4' energy: -156.292 flat angles P-C4'-P energy: -90.028 tors. eta vs tors. theta energy: -152.376 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1976.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.405227 (E_RNA) where: Base-Base interactions energy: -1396.236 where: short stacking energy: -557.981 Base-Backbone interact. energy: -0.639 local terms energy: -588.529661 where: bonds (distance) C4'-P energy: -128.787 bonds (distance) P-C4' energy: -114.108 flat angles C4'-P-C4' energy: -128.140 flat angles P-C4'-P energy: -81.327 tors. eta vs tors. theta energy: -136.168 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3076.178323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.178323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.254821 (E_RNA) where: Base-Base interactions energy: -2131.371 where: short stacking energy: -899.806 Base-Backbone interact. energy: -0.487 local terms energy: -946.396943 where: bonds (distance) C4'-P energy: -161.764 bonds (distance) P-C4' energy: -178.632 flat angles C4'-P-C4' energy: -201.108 flat angles P-C4'-P energy: -144.160 tors. eta vs tors. theta energy: -260.733 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2903.754458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.754458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.387924 (E_RNA) where: Base-Base interactions energy: -2012.414 where: short stacking energy: -873.738 Base-Backbone interact. energy: -3.149 local terms energy: -896.825182 where: bonds (distance) C4'-P energy: -156.939 bonds (distance) P-C4' energy: -165.683 flat angles C4'-P-C4' energy: -188.887 flat angles P-C4'-P energy: -113.795 tors. eta vs tors. theta energy: -271.520 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2723.414571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.882062 (E_RNA) where: Base-Base interactions energy: -1843.864 where: short stacking energy: -795.264 Base-Backbone interact. energy: -0.958 local terms energy: -881.060204 where: bonds (distance) C4'-P energy: -154.703 bonds (distance) P-C4' energy: -169.628 flat angles C4'-P-C4' energy: -191.992 flat angles P-C4'-P energy: -121.733 tors. eta vs tors. theta energy: -243.004 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2665.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.545873 (E_RNA) where: Base-Base interactions energy: -1846.764 where: short stacking energy: -781.989 Base-Backbone interact. energy: 0.444 local terms energy: -822.225165 where: bonds (distance) C4'-P energy: -145.209 bonds (distance) P-C4' energy: -155.278 flat angles C4'-P-C4' energy: -176.970 flat angles P-C4'-P energy: -125.529 tors. eta vs tors. theta energy: -219.239 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2654.048343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.048343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.244096 (E_RNA) where: Base-Base interactions energy: -1821.143 where: short stacking energy: -770.724 Base-Backbone interact. energy: -3.203 local terms energy: -831.898550 where: bonds (distance) C4'-P energy: -151.604 bonds (distance) P-C4' energy: -156.478 flat angles C4'-P-C4' energy: -184.697 flat angles P-C4'-P energy: -115.617 tors. eta vs tors. theta energy: -223.503 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2484.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.439784 (E_RNA) where: Base-Base interactions energy: -1704.930 where: short stacking energy: -758.023 Base-Backbone interact. energy: 0.133 local terms energy: -785.643616 where: bonds (distance) C4'-P energy: -141.739 bonds (distance) P-C4' energy: -138.933 flat angles C4'-P-C4' energy: -177.333 flat angles P-C4'-P energy: -106.286 tors. eta vs tors. theta energy: -221.354 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2306.330872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.330872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.110923 (E_RNA) where: Base-Base interactions energy: -1598.690 where: short stacking energy: -667.210 Base-Backbone interact. energy: 0.664 local terms energy: -718.085341 where: bonds (distance) C4'-P energy: -130.480 bonds (distance) P-C4' energy: -155.184 flat angles C4'-P-C4' energy: -154.744 flat angles P-C4'-P energy: -89.485 tors. eta vs tors. theta energy: -188.192 Dist. restrs. and SS energy: 9.780 (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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2237.657379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.657379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.410382 (E_RNA) where: Base-Base interactions energy: -1556.157 where: short stacking energy: -638.391 Base-Backbone interact. energy: 2.013 local terms energy: -687.266474 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -134.458 flat angles C4'-P-C4' energy: -159.040 flat angles P-C4'-P energy: -98.253 tors. eta vs tors. theta energy: -171.286 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2149.598949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.598949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.031849 (E_RNA) where: Base-Base interactions energy: -1457.370 where: short stacking energy: -617.054 Base-Backbone interact. energy: 2.558 local terms energy: -699.219640 where: bonds (distance) C4'-P energy: -136.572 bonds (distance) P-C4' energy: -129.816 flat angles C4'-P-C4' energy: -163.842 flat angles P-C4'-P energy: -92.647 tors. eta vs tors. theta energy: -176.343 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1919.925512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.925512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.544315 (E_RNA) where: Base-Base interactions energy: -1329.905 where: short stacking energy: -550.521 Base-Backbone interact. energy: -1.759 local terms energy: -599.879690 where: bonds (distance) C4'-P energy: -123.975 bonds (distance) P-C4' energy: -130.074 flat angles C4'-P-C4' energy: -121.052 flat angles P-C4'-P energy: -84.599 tors. eta vs tors. theta energy: -140.180 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3056.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.339367 (E_RNA) where: Base-Base interactions energy: -2130.063 where: short stacking energy: -891.429 Base-Backbone interact. energy: 0.870 local terms energy: -929.146218 where: bonds (distance) C4'-P energy: -156.355 bonds (distance) P-C4' energy: -171.168 flat angles C4'-P-C4' energy: -196.939 flat angles P-C4'-P energy: -136.298 tors. eta vs tors. theta energy: -268.387 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2925.106179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.106179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.925246 (E_RNA) where: Base-Base interactions energy: -1999.373 where: short stacking energy: -887.482 Base-Backbone interact. energy: -4.544 local terms energy: -928.007834 where: bonds (distance) C4'-P energy: -181.812 bonds (distance) P-C4' energy: -169.572 flat angles C4'-P-C4' energy: -191.183 flat angles P-C4'-P energy: -122.466 tors. eta vs tors. theta energy: -262.975 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2734.447849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.447849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.501153 (E_RNA) where: Base-Base interactions energy: -1868.550 where: short stacking energy: -815.511 Base-Backbone interact. energy: -4.333 local terms energy: -864.618102 where: bonds (distance) C4'-P energy: -158.901 bonds (distance) P-C4' energy: -147.328 flat angles C4'-P-C4' energy: -186.277 flat angles P-C4'-P energy: -128.126 tors. eta vs tors. theta energy: -243.987 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2684.904655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.904655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.688172 (E_RNA) where: Base-Base interactions energy: -1890.005 where: short stacking energy: -816.635 Base-Backbone interact. energy: -1.274 local terms energy: -796.409683 where: bonds (distance) C4'-P energy: -148.584 bonds (distance) P-C4' energy: -135.635 flat angles C4'-P-C4' energy: -156.194 flat angles P-C4'-P energy: -126.295 tors. eta vs tors. theta energy: -229.701 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2582.738784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.738784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.225065 (E_RNA) where: Base-Base interactions energy: -1772.922 where: short stacking energy: -739.836 Base-Backbone interact. energy: -2.117 local terms energy: -812.185912 where: bonds (distance) C4'-P energy: -155.714 bonds (distance) P-C4' energy: -159.735 flat angles C4'-P-C4' energy: -170.898 flat angles P-C4'-P energy: -100.683 tors. eta vs tors. theta energy: -225.156 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2461.018276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.018276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.602709 (E_RNA) where: Base-Base interactions energy: -1703.520 where: short stacking energy: -723.866 Base-Backbone interact. energy: -2.020 local terms energy: -758.063442 where: bonds (distance) C4'-P energy: -126.960 bonds (distance) P-C4' energy: -143.223 flat angles C4'-P-C4' energy: -159.479 flat angles P-C4'-P energy: -113.237 tors. eta vs tors. theta energy: -215.164 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2305.174679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.174679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.206976 (E_RNA) where: Base-Base interactions energy: -1560.719 where: short stacking energy: -637.928 Base-Backbone interact. energy: -2.733 local terms energy: -748.755818 where: bonds (distance) C4'-P energy: -167.155 bonds (distance) P-C4' energy: -152.782 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -111.492 tors. eta vs tors. theta energy: -176.914 Dist. restrs. and SS energy: 7.032 (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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2285.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.006716 (E_RNA) where: Base-Base interactions energy: -1539.691 where: short stacking energy: -654.807 Base-Backbone interact. energy: -2.202 local terms energy: -750.113154 where: bonds (distance) C4'-P energy: -136.308 bonds (distance) P-C4' energy: -144.260 flat angles C4'-P-C4' energy: -165.876 flat angles P-C4'-P energy: -104.127 tors. eta vs tors. theta energy: -199.542 Dist. restrs. and SS energy: 6.268 (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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -2075.393183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.393183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.699021 (E_RNA) where: Base-Base interactions energy: -1409.254 where: short stacking energy: -566.249 Base-Backbone interact. energy: -0.973 local terms energy: -673.472115 where: bonds (distance) C4'-P energy: -144.632 bonds (distance) P-C4' energy: -142.359 flat angles C4'-P-C4' energy: -158.269 flat angles P-C4'-P energy: -93.027 tors. eta vs tors. theta energy: -135.185 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1959.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.896890 (E_RNA) where: Base-Base interactions energy: -1332.244 where: short stacking energy: -522.249 Base-Backbone interact. energy: -0.800 local terms energy: -639.853143 where: bonds (distance) C4'-P energy: -125.069 bonds (distance) P-C4' energy: -141.344 flat angles C4'-P-C4' energy: -140.161 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -138.126 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -3046.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.058522 (E_RNA) where: Base-Base interactions energy: -2114.607 where: short stacking energy: -895.266 Base-Backbone interact. energy: -3.122 local terms energy: -930.329031 where: bonds (distance) C4'-P energy: -172.457 bonds (distance) P-C4' energy: -173.542 flat angles C4'-P-C4' energy: -189.269 flat angles P-C4'-P energy: -124.816 tors. eta vs tors. theta energy: -270.245 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2942.471166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.471166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.790959 (E_RNA) where: Base-Base interactions energy: -2047.643 where: short stacking energy: -889.623 Base-Backbone interact. energy: -0.810 local terms energy: -906.337857 where: bonds (distance) C4'-P energy: -166.733 bonds (distance) P-C4' energy: -155.175 flat angles C4'-P-C4' energy: -189.749 flat angles P-C4'-P energy: -133.287 tors. eta vs tors. theta energy: -261.394 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2802.632955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.632955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.332827 (E_RNA) where: Base-Base interactions energy: -1946.304 where: short stacking energy: -824.989 Base-Backbone interact. energy: -0.643 local terms energy: -857.385737 where: bonds (distance) C4'-P energy: -149.900 bonds (distance) P-C4' energy: -146.499 flat angles C4'-P-C4' energy: -188.417 flat angles P-C4'-P energy: -129.212 tors. eta vs tors. theta energy: -243.357 Dist. restrs. and SS energy: 1.700 (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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2652.339278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.339278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.502778 (E_RNA) where: Base-Base interactions energy: -1819.743 where: short stacking energy: -796.587 Base-Backbone interact. energy: -3.385 local terms energy: -831.375242 where: bonds (distance) C4'-P energy: -156.382 bonds (distance) P-C4' energy: -150.655 flat angles C4'-P-C4' energy: -179.476 flat angles P-C4'-P energy: -111.635 tors. eta vs tors. theta energy: -233.227 Dist. restrs. and SS energy: 2.163 (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: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2601.786250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.786250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.065986 (E_RNA) where: Base-Base interactions energy: -1761.384 where: short stacking energy: -762.080 Base-Backbone interact. energy: -0.695 local terms energy: -841.987112 where: bonds (distance) C4'-P energy: -138.057 bonds (distance) P-C4' energy: -165.452 flat angles C4'-P-C4' energy: -181.107 flat angles P-C4'-P energy: -115.633 tors. eta vs tors. theta energy: -241.738 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2489.071160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.071160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.622965 (E_RNA) where: Base-Base interactions energy: -1669.902 where: short stacking energy: -700.224 Base-Backbone interact. energy: -2.252 local terms energy: -821.468984 where: bonds (distance) C4'-P energy: -158.689 bonds (distance) P-C4' energy: -168.699 flat angles C4'-P-C4' energy: -174.754 flat angles P-C4'-P energy: -110.306 tors. eta vs tors. theta energy: -209.021 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2311.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.876356 (E_RNA) where: Base-Base interactions energy: -1591.102 where: short stacking energy: -661.039 Base-Backbone interact. energy: -2.960 local terms energy: -726.814685 where: bonds (distance) C4'-P energy: -125.864 bonds (distance) P-C4' energy: -163.364 flat angles C4'-P-C4' energy: -146.532 flat angles P-C4'-P energy: -107.393 tors. eta vs tors. theta energy: -183.661 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2189.234263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.234263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.455254 (E_RNA) where: Base-Base interactions energy: -1535.673 where: short stacking energy: -633.574 Base-Backbone interact. energy: 7.551 local terms energy: -668.332991 where: bonds (distance) C4'-P energy: -123.487 bonds (distance) P-C4' energy: -139.258 flat angles C4'-P-C4' energy: -151.845 flat angles P-C4'-P energy: -95.218 tors. eta vs tors. theta energy: -158.525 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -2098.978756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.978756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.527630 (E_RNA) where: Base-Base interactions energy: -1477.727 where: short stacking energy: -582.431 Base-Backbone interact. energy: -2.150 local terms energy: -628.651105 where: bonds (distance) C4'-P energy: -132.550 bonds (distance) P-C4' energy: -127.371 flat angles C4'-P-C4' energy: -135.661 flat angles P-C4'-P energy: -77.576 tors. eta vs tors. theta energy: -155.492 Dist. restrs. and SS energy: 9.549 (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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1956.723877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.723877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.554418 (E_RNA) where: Base-Base interactions energy: -1364.849 where: short stacking energy: -537.153 Base-Backbone interact. energy: 1.158 local terms energy: -603.862737 where: bonds (distance) C4'-P energy: -123.201 bonds (distance) P-C4' energy: -115.438 flat angles C4'-P-C4' energy: -136.730 flat angles P-C4'-P energy: -91.031 tors. eta vs tors. theta energy: -137.463 Dist. restrs. and SS energy: 10.831 (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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -3049.209444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.617561 (E_RNA) where: Base-Base interactions energy: -2110.482 where: short stacking energy: -913.871 Base-Backbone interact. energy: -3.330 local terms energy: -936.805317 where: bonds (distance) C4'-P energy: -169.659 bonds (distance) P-C4' energy: -177.056 flat angles C4'-P-C4' energy: -189.771 flat angles P-C4'-P energy: -125.931 tors. eta vs tors. theta energy: -274.388 Dist. restrs. and SS energy: 1.408 (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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2924.918575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.918575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.229407 (E_RNA) where: Base-Base interactions energy: -1989.586 where: short stacking energy: -860.790 Base-Backbone interact. energy: 0.212 local terms energy: -943.855334 where: bonds (distance) C4'-P energy: -172.680 bonds (distance) P-C4' energy: -174.683 flat angles C4'-P-C4' energy: -191.419 flat angles P-C4'-P energy: -145.569 tors. eta vs tors. theta energy: -259.505 Dist. restrs. and SS energy: 8.311 (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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2774.433065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.433065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.160422 (E_RNA) where: Base-Base interactions energy: -1898.034 where: short stacking energy: -814.346 Base-Backbone interact. energy: -1.179 local terms energy: -878.947232 where: bonds (distance) C4'-P energy: -138.843 bonds (distance) P-C4' energy: -163.005 flat angles C4'-P-C4' energy: -185.711 flat angles P-C4'-P energy: -139.816 tors. eta vs tors. theta energy: -251.572 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2716.962279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.962279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.784437 (E_RNA) where: Base-Base interactions energy: -1848.664 where: short stacking energy: -822.352 Base-Backbone interact. energy: -3.157 local terms energy: -866.963588 where: bonds (distance) C4'-P energy: -137.383 bonds (distance) P-C4' energy: -170.391 flat angles C4'-P-C4' energy: -192.760 flat angles P-C4'-P energy: -118.532 tors. eta vs tors. theta energy: -247.897 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2589.952561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.952561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.161108 (E_RNA) where: Base-Base interactions energy: -1746.524 where: short stacking energy: -741.767 Base-Backbone interact. energy: -2.481 local terms energy: -845.156166 where: bonds (distance) C4'-P energy: -151.556 bonds (distance) P-C4' energy: -156.014 flat angles C4'-P-C4' energy: -182.390 flat angles P-C4'-P energy: -122.057 tors. eta vs tors. theta energy: -233.140 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2452.131181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.131181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.835224 (E_RNA) where: Base-Base interactions energy: -1692.100 where: short stacking energy: -714.860 Base-Backbone interact. energy: -3.139 local terms energy: -761.595997 where: bonds (distance) C4'-P energy: -136.836 bonds (distance) P-C4' energy: -142.676 flat angles C4'-P-C4' energy: -184.031 flat angles P-C4'-P energy: -98.950 tors. eta vs tors. theta energy: -199.103 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2281.207435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.207435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.292522 (E_RNA) where: Base-Base interactions energy: -1534.372 where: short stacking energy: -650.888 Base-Backbone interact. energy: -0.554 local terms energy: -754.367131 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -150.834 flat angles C4'-P-C4' energy: -172.244 flat angles P-C4'-P energy: -106.036 tors. eta vs tors. theta energy: -189.645 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2233.072308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.072308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.843444 (E_RNA) where: Base-Base interactions energy: -1510.025 where: short stacking energy: -629.877 Base-Backbone interact. energy: -2.643 local terms energy: -728.175019 where: bonds (distance) C4'-P energy: -132.428 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -165.265 flat angles P-C4'-P energy: -114.191 tors. eta vs tors. theta energy: -173.453 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2108.612848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.612848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.854352 (E_RNA) where: Base-Base interactions energy: -1461.173 where: short stacking energy: -581.635 Base-Backbone interact. energy: -0.815 local terms energy: -652.867180 where: bonds (distance) C4'-P energy: -119.118 bonds (distance) P-C4' energy: -110.763 flat angles C4'-P-C4' energy: -147.634 flat angles P-C4'-P energy: -106.590 tors. eta vs tors. theta energy: -168.762 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1975.029797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.029797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.096665 (E_RNA) where: Base-Base interactions energy: -1347.451 where: short stacking energy: -565.593 Base-Backbone interact. energy: -5.908 local terms energy: -631.737215 where: bonds (distance) C4'-P energy: -118.893 bonds (distance) P-C4' energy: -115.409 flat angles C4'-P-C4' energy: -146.215 flat angles P-C4'-P energy: -102.180 tors. eta vs tors. theta energy: -149.039 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3059.273313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.273313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.981644 (E_RNA) where: Base-Base interactions energy: -2100.860 where: short stacking energy: -916.950 Base-Backbone interact. energy: -0.724 local terms energy: -961.397891 where: bonds (distance) C4'-P energy: -172.674 bonds (distance) P-C4' energy: -174.099 flat angles C4'-P-C4' energy: -199.607 flat angles P-C4'-P energy: -140.813 tors. eta vs tors. theta energy: -274.204 Dist. restrs. and SS energy: 3.708 (S_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: 450 Temperature: 0.950000 Total energy: -2913.448400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.448400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.355469 (E_RNA) where: Base-Base interactions energy: -1989.106 where: short stacking energy: -849.513 Base-Backbone interact. energy: -4.889 local terms energy: -925.360392 where: bonds (distance) C4'-P energy: -143.374 bonds (distance) P-C4' energy: -178.125 flat angles C4'-P-C4' energy: -198.449 flat angles P-C4'-P energy: -131.181 tors. eta vs tors. theta energy: -274.231 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2809.381604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.381604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.628275 (E_RNA) where: Base-Base interactions energy: -1944.635 where: short stacking energy: -840.409 Base-Backbone interact. energy: -3.755 local terms energy: -864.237860 where: bonds (distance) C4'-P energy: -140.546 bonds (distance) P-C4' energy: -171.042 flat angles C4'-P-C4' energy: -185.026 flat angles P-C4'-P energy: -122.228 tors. eta vs tors. theta energy: -245.397 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2640.908213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.908213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.710618 (E_RNA) where: Base-Base interactions energy: -1791.140 where: short stacking energy: -778.028 Base-Backbone interact. energy: -6.180 local terms energy: -845.390505 where: bonds (distance) C4'-P energy: -144.668 bonds (distance) P-C4' energy: -153.447 flat angles C4'-P-C4' energy: -196.425 flat angles P-C4'-P energy: -124.818 tors. eta vs tors. theta energy: -226.033 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2547.751153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.751153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.245896 (E_RNA) where: Base-Base interactions energy: -1759.436 where: short stacking energy: -751.699 Base-Backbone interact. energy: -2.923 local terms energy: -790.886906 where: bonds (distance) C4'-P energy: -146.059 bonds (distance) P-C4' energy: -147.292 flat angles C4'-P-C4' energy: -163.219 flat angles P-C4'-P energy: -112.048 tors. eta vs tors. theta energy: -222.269 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2404.562852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.562852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.277792 (E_RNA) where: Base-Base interactions energy: -1625.302 where: short stacking energy: -700.499 Base-Backbone interact. energy: -2.580 local terms energy: -785.395631 where: bonds (distance) C4'-P energy: -164.764 bonds (distance) P-C4' energy: -152.633 flat angles C4'-P-C4' energy: -167.588 flat angles P-C4'-P energy: -104.059 tors. eta vs tors. theta energy: -196.352 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2301.026226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.026226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.094696 (E_RNA) where: Base-Base interactions energy: -1594.729 where: short stacking energy: -687.833 Base-Backbone interact. energy: -2.867 local terms energy: -709.498230 where: bonds (distance) C4'-P energy: -130.904 bonds (distance) P-C4' energy: -138.979 flat angles C4'-P-C4' energy: -160.661 flat angles P-C4'-P energy: -105.245 tors. eta vs tors. theta energy: -173.709 Dist. restrs. and SS energy: 6.068 (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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2212.307387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.307387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.262340 (E_RNA) where: Base-Base interactions energy: -1510.527 where: short stacking energy: -623.820 Base-Backbone interact. energy: -3.260 local terms energy: -704.475065 where: bonds (distance) C4'-P energy: -148.948 bonds (distance) P-C4' energy: -136.182 flat angles C4'-P-C4' energy: -160.009 flat angles P-C4'-P energy: -91.929 tors. eta vs tors. theta energy: -167.408 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1995.124928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.124928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.090366 (E_RNA) where: Base-Base interactions energy: -1346.779 where: short stacking energy: -551.749 Base-Backbone interact. energy: -4.117 local terms energy: -649.194380 where: bonds (distance) C4'-P energy: -134.900 bonds (distance) P-C4' energy: -137.880 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -91.565 tors. eta vs tors. theta energy: -128.624 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1987.815338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.815338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.355661 (E_RNA) where: Base-Base interactions energy: -1361.695 where: short stacking energy: -557.574 Base-Backbone interact. energy: -2.485 local terms energy: -636.176394 where: bonds (distance) C4'-P energy: -159.589 bonds (distance) P-C4' energy: -133.554 flat angles C4'-P-C4' energy: -138.246 flat angles P-C4'-P energy: -79.084 tors. eta vs tors. theta energy: -125.702 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3040.177173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.177173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.966891 (E_RNA) where: Base-Base interactions energy: -2108.800 where: short stacking energy: -916.198 Base-Backbone interact. energy: -1.942 local terms energy: -932.224975 where: bonds (distance) C4'-P energy: -165.669 bonds (distance) P-C4' energy: -171.601 flat angles C4'-P-C4' energy: -195.308 flat angles P-C4'-P energy: -127.730 tors. eta vs tors. theta energy: -271.917 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2914.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.515661 (E_RNA) where: Base-Base interactions energy: -2030.447 where: short stacking energy: -884.196 Base-Backbone interact. energy: -0.346 local terms energy: -891.723090 where: bonds (distance) C4'-P energy: -136.408 bonds (distance) P-C4' energy: -164.240 flat angles C4'-P-C4' energy: -196.845 flat angles P-C4'-P energy: -140.737 tors. eta vs tors. theta energy: -253.493 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2784.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.014468 (E_RNA) where: Base-Base interactions energy: -1900.705 where: short stacking energy: -808.107 Base-Backbone interact. energy: -4.592 local terms energy: -882.716860 where: bonds (distance) C4'-P energy: -157.724 bonds (distance) P-C4' energy: -172.790 flat angles C4'-P-C4' energy: -190.075 flat angles P-C4'-P energy: -121.124 tors. eta vs tors. theta energy: -241.003 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2659.877295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.877295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.007098 (E_RNA) where: Base-Base interactions energy: -1788.341 where: short stacking energy: -808.225 Base-Backbone interact. energy: -0.696 local terms energy: -873.969999 where: bonds (distance) C4'-P energy: -173.091 bonds (distance) P-C4' energy: -156.061 flat angles C4'-P-C4' energy: -175.905 flat angles P-C4'-P energy: -126.261 tors. eta vs tors. theta energy: -242.651 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2527.708259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.708259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.665874 (E_RNA) where: Base-Base interactions energy: -1696.981 where: short stacking energy: -722.373 Base-Backbone interact. energy: 0.109 local terms energy: -836.793621 where: bonds (distance) C4'-P energy: -150.208 bonds (distance) P-C4' energy: -179.797 flat angles C4'-P-C4' energy: -172.325 flat angles P-C4'-P energy: -114.937 tors. eta vs tors. theta energy: -219.527 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2392.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.389351 (E_RNA) where: Base-Base interactions energy: -1623.728 where: short stacking energy: -672.617 Base-Backbone interact. energy: -1.522 local terms energy: -772.138838 where: bonds (distance) C4'-P energy: -124.484 bonds (distance) P-C4' energy: -152.791 flat angles C4'-P-C4' energy: -183.255 flat angles P-C4'-P energy: -126.200 tors. eta vs tors. theta energy: -185.408 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2254.941056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.941056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.762412 (E_RNA) where: Base-Base interactions energy: -1545.453 where: short stacking energy: -641.198 Base-Backbone interact. energy: -3.170 local terms energy: -716.139208 where: bonds (distance) C4'-P energy: -136.652 bonds (distance) P-C4' energy: -139.059 flat angles C4'-P-C4' energy: -160.312 flat angles P-C4'-P energy: -96.989 tors. eta vs tors. theta energy: -183.127 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2194.320489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.320489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.469264 (E_RNA) where: Base-Base interactions energy: -1500.347 where: short stacking energy: -605.232 Base-Backbone interact. energy: -3.930 local terms energy: -694.192336 where: bonds (distance) C4'-P energy: -141.360 bonds (distance) P-C4' energy: -140.449 flat angles C4'-P-C4' energy: -153.166 flat angles P-C4'-P energy: -101.976 tors. eta vs tors. theta energy: -157.241 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2051.661722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.661722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.215682 (E_RNA) where: Base-Base interactions energy: -1435.681 where: short stacking energy: -594.880 Base-Backbone interact. energy: 2.504 local terms energy: -633.038963 where: bonds (distance) C4'-P energy: -119.866 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -97.946 tors. eta vs tors. theta energy: -155.590 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -2009.546648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.546648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.424679 (E_RNA) where: Base-Base interactions energy: -1345.491 where: short stacking energy: -574.961 Base-Backbone interact. energy: -1.395 local terms energy: -681.538023 where: bonds (distance) C4'-P energy: -140.210 bonds (distance) P-C4' energy: -145.685 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -101.800 tors. eta vs tors. theta energy: -149.157 Dist. restrs. and SS energy: 18.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -3037.207636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.207636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.393242 (E_RNA) where: Base-Base interactions energy: -2115.954 where: short stacking energy: -900.835 Base-Backbone interact. energy: 1.548 local terms energy: -926.987444 where: bonds (distance) C4'-P energy: -168.742 bonds (distance) P-C4' energy: -166.226 flat angles C4'-P-C4' energy: -193.553 flat angles P-C4'-P energy: -131.805 tors. eta vs tors. theta energy: -266.660 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2901.866501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.866501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.181935 (E_RNA) where: Base-Base interactions energy: -1978.009 where: short stacking energy: -882.654 Base-Backbone interact. energy: -3.454 local terms energy: -926.719553 where: bonds (distance) C4'-P energy: -162.313 bonds (distance) P-C4' energy: -178.018 flat angles C4'-P-C4' energy: -186.079 flat angles P-C4'-P energy: -130.667 tors. eta vs tors. theta energy: -269.643 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: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2816.702866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.702866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.404748 (E_RNA) where: Base-Base interactions energy: -1932.152 where: short stacking energy: -833.316 Base-Backbone interact. energy: -2.041 local terms energy: -885.212028 where: bonds (distance) C4'-P energy: -163.390 bonds (distance) P-C4' energy: -161.341 flat angles C4'-P-C4' energy: -181.713 flat angles P-C4'-P energy: -129.340 tors. eta vs tors. theta energy: -249.428 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2650.081859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.081859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.010390 (E_RNA) where: Base-Base interactions energy: -1824.987 where: short stacking energy: -805.630 Base-Backbone interact. energy: -1.589 local terms energy: -826.434246 where: bonds (distance) C4'-P energy: -159.561 bonds (distance) P-C4' energy: -158.772 flat angles C4'-P-C4' energy: -169.913 flat angles P-C4'-P energy: -107.010 tors. eta vs tors. theta energy: -231.179 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2463.126586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.126586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.783385 (E_RNA) where: Base-Base interactions energy: -1666.978 where: short stacking energy: -704.767 Base-Backbone interact. energy: -1.113 local terms energy: -798.692395 where: bonds (distance) C4'-P energy: -149.048 bonds (distance) P-C4' energy: -168.951 flat angles C4'-P-C4' energy: -177.985 flat angles P-C4'-P energy: -110.583 tors. eta vs tors. theta energy: -192.126 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2512.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.407441 (E_RNA) where: Base-Base interactions energy: -1699.405 where: short stacking energy: -755.208 Base-Backbone interact. energy: 1.049 local terms energy: -821.051281 where: bonds (distance) C4'-P energy: -145.063 bonds (distance) P-C4' energy: -158.312 flat angles C4'-P-C4' energy: -188.456 flat angles P-C4'-P energy: -105.278 tors. eta vs tors. theta energy: -223.942 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2276.880383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.880383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.788841 (E_RNA) where: Base-Base interactions energy: -1573.316 where: short stacking energy: -675.296 Base-Backbone interact. energy: 6.628 local terms energy: -714.100891 where: bonds (distance) C4'-P energy: -151.352 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -143.510 flat angles P-C4'-P energy: -97.887 tors. eta vs tors. theta energy: -183.849 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2238.879126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.879126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.488944 (E_RNA) where: Base-Base interactions energy: -1531.221 where: short stacking energy: -635.205 Base-Backbone interact. energy: -0.642 local terms energy: -714.625717 where: bonds (distance) C4'-P energy: -139.009 bonds (distance) P-C4' energy: -149.275 flat angles C4'-P-C4' energy: -164.024 flat angles P-C4'-P energy: -101.854 tors. eta vs tors. theta energy: -160.464 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -2089.390815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.390815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.404031 (E_RNA) where: Base-Base interactions energy: -1457.939 where: short stacking energy: -574.390 Base-Backbone interact. energy: -1.480 local terms energy: -637.984281 where: bonds (distance) C4'-P energy: -130.918 bonds (distance) P-C4' energy: -139.327 flat angles C4'-P-C4' energy: -144.635 flat angles P-C4'-P energy: -75.496 tors. eta vs tors. theta energy: -147.609 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1949.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.359856 (E_RNA) where: Base-Base interactions energy: -1320.045 where: short stacking energy: -557.937 Base-Backbone interact. energy: 5.592 local terms energy: -659.906500 where: bonds (distance) C4'-P energy: -139.998 bonds (distance) P-C4' energy: -136.301 flat angles C4'-P-C4' energy: -155.814 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -150.636 Dist. restrs. and SS energy: 25.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2994.073242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.073242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.941482 (E_RNA) where: Base-Base interactions energy: -2083.078 where: short stacking energy: -880.114 Base-Backbone interact. energy: -3.075 local terms energy: -910.788158 where: bonds (distance) C4'-P energy: -162.200 bonds (distance) P-C4' energy: -170.662 flat angles C4'-P-C4' energy: -194.145 flat angles P-C4'-P energy: -140.398 tors. eta vs tors. theta energy: -243.383 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2939.837132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.837132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.077044 (E_RNA) where: Base-Base interactions energy: -2009.544 where: short stacking energy: -868.238 Base-Backbone interact. energy: 1.104 local terms energy: -940.637829 where: bonds (distance) C4'-P energy: -167.652 bonds (distance) P-C4' energy: -157.090 flat angles C4'-P-C4' energy: -207.860 flat angles P-C4'-P energy: -137.485 tors. eta vs tors. theta energy: -270.551 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2777.931934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.931934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.682807 (E_RNA) where: Base-Base interactions energy: -1900.523 where: short stacking energy: -843.980 Base-Backbone interact. energy: -6.297 local terms energy: -874.862814 where: bonds (distance) C4'-P energy: -139.872 bonds (distance) P-C4' energy: -163.819 flat angles C4'-P-C4' energy: -207.400 flat angles P-C4'-P energy: -113.484 tors. eta vs tors. theta energy: -250.288 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2646.072599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.072599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.129357 (E_RNA) where: Base-Base interactions energy: -1793.922 where: short stacking energy: -772.700 Base-Backbone interact. energy: -2.592 local terms energy: -851.615194 where: bonds (distance) C4'-P energy: -160.091 bonds (distance) P-C4' energy: -158.518 flat angles C4'-P-C4' energy: -173.356 flat angles P-C4'-P energy: -118.370 tors. eta vs tors. theta energy: -241.280 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2529.748456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.748456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.451952 (E_RNA) where: Base-Base interactions energy: -1732.802 where: short stacking energy: -731.889 Base-Backbone interact. energy: -3.503 local terms energy: -797.147148 where: bonds (distance) C4'-P energy: -148.270 bonds (distance) P-C4' energy: -169.787 flat angles C4'-P-C4' energy: -156.254 flat angles P-C4'-P energy: -120.078 tors. eta vs tors. theta energy: -202.759 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2436.123102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.123102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.287448 (E_RNA) where: Base-Base interactions energy: -1658.682 where: short stacking energy: -713.166 Base-Backbone interact. energy: 0.279 local terms energy: -782.884603 where: bonds (distance) C4'-P energy: -157.870 bonds (distance) P-C4' energy: -128.185 flat angles C4'-P-C4' energy: -160.436 flat angles P-C4'-P energy: -115.163 tors. eta vs tors. theta energy: -221.231 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2297.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.922320 (E_RNA) where: Base-Base interactions energy: -1585.242 where: short stacking energy: -659.546 Base-Backbone interact. energy: -0.662 local terms energy: -717.018139 where: bonds (distance) C4'-P energy: -123.779 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -164.803 flat angles P-C4'-P energy: -115.333 tors. eta vs tors. theta energy: -181.314 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2184.402204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.402204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.427246 (E_RNA) where: Base-Base interactions energy: -1506.375 where: short stacking energy: -625.240 Base-Backbone interact. energy: -0.813 local terms energy: -683.239399 where: bonds (distance) C4'-P energy: -139.417 bonds (distance) P-C4' energy: -135.306 flat angles C4'-P-C4' energy: -156.214 flat angles P-C4'-P energy: -90.787 tors. eta vs tors. theta energy: -161.515 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -2138.614922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.614922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.749999 (E_RNA) where: Base-Base interactions energy: -1478.984 where: short stacking energy: -583.206 Base-Backbone interact. energy: 1.543 local terms energy: -669.308799 where: bonds (distance) C4'-P energy: -137.921 bonds (distance) P-C4' energy: -125.841 flat angles C4'-P-C4' energy: -156.550 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -153.708 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1947.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.049745 (E_RNA) where: Base-Base interactions energy: -1346.486 where: short stacking energy: -534.167 Base-Backbone interact. energy: 8.149 local terms energy: -612.712144 where: bonds (distance) C4'-P energy: -113.403 bonds (distance) P-C4' energy: -135.151 flat angles C4'-P-C4' energy: -131.214 flat angles P-C4'-P energy: -91.009 tors. eta vs tors. theta energy: -141.935 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2985.857847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.857847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.470507 (E_RNA) where: Base-Base interactions energy: -2058.340 where: short stacking energy: -921.941 Base-Backbone interact. energy: -2.468 local terms energy: -932.661582 where: bonds (distance) C4'-P energy: -157.541 bonds (distance) P-C4' energy: -175.670 flat angles C4'-P-C4' energy: -196.540 flat angles P-C4'-P energy: -125.063 tors. eta vs tors. theta energy: -277.847 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2915.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.279631 (E_RNA) where: Base-Base interactions energy: -2024.121 where: short stacking energy: -862.364 Base-Backbone interact. energy: -3.661 local terms energy: -891.498357 where: bonds (distance) C4'-P energy: -170.113 bonds (distance) P-C4' energy: -152.140 flat angles C4'-P-C4' energy: -188.816 flat angles P-C4'-P energy: -124.516 tors. eta vs tors. theta energy: -255.914 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2781.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.357983 (E_RNA) where: Base-Base interactions energy: -1920.595 where: short stacking energy: -841.495 Base-Backbone interact. energy: -0.462 local terms energy: -864.300952 where: bonds (distance) C4'-P energy: -156.085 bonds (distance) P-C4' energy: -147.100 flat angles C4'-P-C4' energy: -192.791 flat angles P-C4'-P energy: -108.543 tors. eta vs tors. theta energy: -259.782 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2662.089415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.089415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.082643 (E_RNA) where: Base-Base interactions energy: -1822.513 where: short stacking energy: -799.207 Base-Backbone interact. energy: -3.241 local terms energy: -839.328906 where: bonds (distance) C4'-P energy: -152.264 bonds (distance) P-C4' energy: -142.548 flat angles C4'-P-C4' energy: -197.918 flat angles P-C4'-P energy: -116.487 tors. eta vs tors. theta energy: -230.113 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: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2482.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.219557 (E_RNA) where: Base-Base interactions energy: -1693.342 where: short stacking energy: -692.707 Base-Backbone interact. energy: -1.476 local terms energy: -790.401865 where: bonds (distance) C4'-P energy: -142.952 bonds (distance) P-C4' energy: -160.963 flat angles C4'-P-C4' energy: -170.143 flat angles P-C4'-P energy: -115.106 tors. eta vs tors. theta energy: -201.238 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2521.493315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.493315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.486257 (E_RNA) where: Base-Base interactions energy: -1736.961 where: short stacking energy: -734.184 Base-Backbone interact. energy: -2.080 local terms energy: -786.444481 where: bonds (distance) C4'-P energy: -154.403 bonds (distance) P-C4' energy: -134.523 flat angles C4'-P-C4' energy: -167.517 flat angles P-C4'-P energy: -104.808 tors. eta vs tors. theta energy: -225.193 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2299.843443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.843443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.131050 (E_RNA) where: Base-Base interactions energy: -1564.259 where: short stacking energy: -660.920 Base-Backbone interact. energy: -0.131 local terms energy: -738.741518 where: bonds (distance) C4'-P energy: -118.213 bonds (distance) P-C4' energy: -159.008 flat angles C4'-P-C4' energy: -168.020 flat angles P-C4'-P energy: -109.440 tors. eta vs tors. theta energy: -184.061 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2144.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.720857 (E_RNA) where: Base-Base interactions energy: -1479.761 where: short stacking energy: -584.911 Base-Backbone interact. energy: 5.598 local terms energy: -681.558384 where: bonds (distance) C4'-P energy: -135.570 bonds (distance) P-C4' energy: -148.739 flat angles C4'-P-C4' energy: -158.737 flat angles P-C4'-P energy: -104.127 tors. eta vs tors. theta energy: -134.387 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2129.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.744468 (E_RNA) where: Base-Base interactions energy: -1478.114 where: short stacking energy: -606.571 Base-Backbone interact. energy: 0.966 local terms energy: -669.596084 where: bonds (distance) C4'-P energy: -138.235 bonds (distance) P-C4' energy: -134.060 flat angles C4'-P-C4' energy: -148.168 flat angles P-C4'-P energy: -90.451 tors. eta vs tors. theta energy: -158.681 Dist. restrs. and SS energy: 16.842 (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: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1993.437374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.437374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.678628 (E_RNA) where: Base-Base interactions energy: -1351.007 where: short stacking energy: -560.618 Base-Backbone interact. energy: -3.627 local terms energy: -649.044351 where: bonds (distance) C4'-P energy: -138.417 bonds (distance) P-C4' energy: -134.656 flat angles C4'-P-C4' energy: -151.340 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -149.968 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2985.485467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.485467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.801862 (E_RNA) where: Base-Base interactions energy: -2056.240 where: short stacking energy: -892.225 Base-Backbone interact. energy: -2.830 local terms energy: -932.731501 where: bonds (distance) C4'-P energy: -167.778 bonds (distance) P-C4' energy: -166.812 flat angles C4'-P-C4' energy: -197.227 flat angles P-C4'-P energy: -140.077 tors. eta vs tors. theta energy: -260.837 Dist. restrs. and SS energy: 6.316 (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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2931.542502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.542502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.084139 (E_RNA) where: Base-Base interactions energy: -2029.839 where: short stacking energy: -841.674 Base-Backbone interact. energy: -4.057 local terms energy: -900.187426 where: bonds (distance) C4'-P energy: -179.013 bonds (distance) P-C4' energy: -171.491 flat angles C4'-P-C4' energy: -195.434 flat angles P-C4'-P energy: -110.921 tors. eta vs tors. theta energy: -243.329 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2790.715433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.715433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.378812 (E_RNA) where: Base-Base interactions energy: -1930.224 where: short stacking energy: -814.889 Base-Backbone interact. energy: -1.620 local terms energy: -860.534438 where: bonds (distance) C4'-P energy: -159.896 bonds (distance) P-C4' energy: -151.296 flat angles C4'-P-C4' energy: -182.587 flat angles P-C4'-P energy: -127.847 tors. eta vs tors. theta energy: -238.908 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2641.142322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.142322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.230002 (E_RNA) where: Base-Base interactions energy: -1785.311 where: short stacking energy: -774.906 Base-Backbone interact. energy: -0.358 local terms energy: -858.561511 where: bonds (distance) C4'-P energy: -160.904 bonds (distance) P-C4' energy: -166.700 flat angles C4'-P-C4' energy: -175.629 flat angles P-C4'-P energy: -118.684 tors. eta vs tors. theta energy: -236.645 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2490.033675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.033675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.073479 (E_RNA) where: Base-Base interactions energy: -1679.941 where: short stacking energy: -710.477 Base-Backbone interact. energy: -3.405 local terms energy: -809.727493 where: bonds (distance) C4'-P energy: -133.472 bonds (distance) P-C4' energy: -159.386 flat angles C4'-P-C4' energy: -182.782 flat angles P-C4'-P energy: -124.444 tors. eta vs tors. theta energy: -209.644 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2505.433086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.521651 (E_RNA) where: Base-Base interactions energy: -1698.503 where: short stacking energy: -722.906 Base-Backbone interact. energy: 2.812 local terms energy: -814.830317 where: bonds (distance) C4'-P energy: -139.069 bonds (distance) P-C4' energy: -156.408 flat angles C4'-P-C4' energy: -170.961 flat angles P-C4'-P energy: -130.400 tors. eta vs tors. theta energy: -217.993 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2318.349321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.349321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.537335 (E_RNA) where: Base-Base interactions energy: -1573.816 where: short stacking energy: -658.729 Base-Backbone interact. energy: -3.445 local terms energy: -744.276682 where: bonds (distance) C4'-P energy: -143.704 bonds (distance) P-C4' energy: -149.320 flat angles C4'-P-C4' energy: -161.151 flat angles P-C4'-P energy: -102.081 tors. eta vs tors. theta energy: -188.021 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2197.102773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.102773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.710712 (E_RNA) where: Base-Base interactions energy: -1488.743 where: short stacking energy: -632.261 Base-Backbone interact. energy: -0.693 local terms energy: -720.275243 where: bonds (distance) C4'-P energy: -146.207 bonds (distance) P-C4' energy: -144.383 flat angles C4'-P-C4' energy: -147.446 flat angles P-C4'-P energy: -104.836 tors. eta vs tors. theta energy: -177.403 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2067.835158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.835158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.881434 (E_RNA) where: Base-Base interactions energy: -1439.317 where: short stacking energy: -595.266 Base-Backbone interact. energy: -2.311 local terms energy: -630.253357 where: bonds (distance) C4'-P energy: -103.556 bonds (distance) P-C4' energy: -126.781 flat angles C4'-P-C4' energy: -160.428 flat angles P-C4'-P energy: -94.447 tors. eta vs tors. theta energy: -145.042 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1996.687977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.687977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.669686 (E_RNA) where: Base-Base interactions energy: -1388.384 where: short stacking energy: -554.501 Base-Backbone interact. energy: -2.451 local terms energy: -612.834467 where: bonds (distance) C4'-P energy: -118.901 bonds (distance) P-C4' energy: -124.591 flat angles C4'-P-C4' energy: -150.028 flat angles P-C4'-P energy: -87.031 tors. eta vs tors. theta energy: -132.284 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3009.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.475455 (E_RNA) where: Base-Base interactions energy: -2097.153 where: short stacking energy: -868.753 Base-Backbone interact. energy: 0.604 local terms energy: -914.926535 where: bonds (distance) C4'-P energy: -157.196 bonds (distance) P-C4' energy: -168.189 flat angles C4'-P-C4' energy: -195.826 flat angles P-C4'-P energy: -132.525 tors. eta vs tors. theta energy: -261.190 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2910.721242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.721242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.676180 (E_RNA) where: Base-Base interactions energy: -2019.547 where: short stacking energy: -886.303 Base-Backbone interact. energy: -3.023 local terms energy: -894.106365 where: bonds (distance) C4'-P energy: -159.249 bonds (distance) P-C4' energy: -157.541 flat angles C4'-P-C4' energy: -202.476 flat angles P-C4'-P energy: -122.356 tors. eta vs tors. theta energy: -252.484 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2802.169069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.169069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.985401 (E_RNA) where: Base-Base interactions energy: -1911.073 where: short stacking energy: -826.969 Base-Backbone interact. energy: 1.352 local terms energy: -894.264540 where: bonds (distance) C4'-P energy: -160.891 bonds (distance) P-C4' energy: -174.892 flat angles C4'-P-C4' energy: -191.383 flat angles P-C4'-P energy: -123.954 tors. eta vs tors. theta energy: -243.144 Dist. restrs. and SS energy: 1.816 (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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2665.772993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.772993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.229161 (E_RNA) where: Base-Base interactions energy: -1796.894 where: short stacking energy: -775.084 Base-Backbone interact. energy: -3.603 local terms energy: -869.731977 where: bonds (distance) C4'-P energy: -146.494 bonds (distance) P-C4' energy: -180.123 flat angles C4'-P-C4' energy: -182.450 flat angles P-C4'-P energy: -131.248 tors. eta vs tors. theta energy: -229.417 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2510.582946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.582946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.139142 (E_RNA) where: Base-Base interactions energy: -1714.769 where: short stacking energy: -732.325 Base-Backbone interact. energy: -1.641 local terms energy: -796.729686 where: bonds (distance) C4'-P energy: -151.353 bonds (distance) P-C4' energy: -153.269 flat angles C4'-P-C4' energy: -180.334 flat angles P-C4'-P energy: -113.913 tors. eta vs tors. theta energy: -197.860 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2419.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.660903 (E_RNA) where: Base-Base interactions energy: -1655.459 where: short stacking energy: -696.103 Base-Backbone interact. energy: 0.081 local terms energy: -767.281984 where: bonds (distance) C4'-P energy: -134.332 bonds (distance) P-C4' energy: -153.530 flat angles C4'-P-C4' energy: -168.177 flat angles P-C4'-P energy: -108.738 tors. eta vs tors. theta energy: -202.505 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2308.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.369012 (E_RNA) where: Base-Base interactions energy: -1525.237 where: short stacking energy: -639.437 Base-Backbone interact. energy: -1.020 local terms energy: -792.111908 where: bonds (distance) C4'-P energy: -150.839 bonds (distance) P-C4' energy: -158.295 flat angles C4'-P-C4' energy: -172.895 flat angles P-C4'-P energy: -121.034 tors. eta vs tors. theta energy: -189.050 Dist. restrs. and SS energy: 10.222 (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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2198.225210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.225210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.710350 (E_RNA) where: Base-Base interactions energy: -1511.695 where: short stacking energy: -609.224 Base-Backbone interact. energy: 4.585 local terms energy: -694.600980 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -137.378 flat angles C4'-P-C4' energy: -161.251 flat angles P-C4'-P energy: -103.962 tors. eta vs tors. theta energy: -163.093 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2079.394163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.394163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.935536 (E_RNA) where: Base-Base interactions energy: -1435.605 where: short stacking energy: -575.857 Base-Backbone interact. energy: -0.243 local terms energy: -648.087690 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -145.757 flat angles C4'-P-C4' energy: -149.775 flat angles P-C4'-P energy: -83.798 tors. eta vs tors. theta energy: -147.298 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -2013.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.523254 (E_RNA) where: Base-Base interactions energy: -1372.015 where: short stacking energy: -557.930 Base-Backbone interact. energy: -2.917 local terms energy: -643.591535 where: bonds (distance) C4'-P energy: -123.564 bonds (distance) P-C4' energy: -136.676 flat angles C4'-P-C4' energy: -165.092 flat angles P-C4'-P energy: -85.823 tors. eta vs tors. theta energy: -132.436 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3070.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.431812 (E_RNA) where: Base-Base interactions energy: -2134.987 where: short stacking energy: -925.617 Base-Backbone interact. energy: -1.503 local terms energy: -935.941467 where: bonds (distance) C4'-P energy: -171.945 bonds (distance) P-C4' energy: -163.456 flat angles C4'-P-C4' energy: -188.894 flat angles P-C4'-P energy: -132.155 tors. eta vs tors. theta energy: -279.490 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2912.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.204039 (E_RNA) where: Base-Base interactions energy: -2006.885 where: short stacking energy: -863.486 Base-Backbone interact. energy: -0.921 local terms energy: -912.397674 where: bonds (distance) C4'-P energy: -163.176 bonds (distance) P-C4' energy: -169.146 flat angles C4'-P-C4' energy: -196.911 flat angles P-C4'-P energy: -127.305 tors. eta vs tors. theta energy: -255.859 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2790.492146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.492146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.340853 (E_RNA) where: Base-Base interactions energy: -1906.973 where: short stacking energy: -821.324 Base-Backbone interact. energy: -3.026 local terms energy: -884.341514 where: bonds (distance) C4'-P energy: -158.913 bonds (distance) P-C4' energy: -160.463 flat angles C4'-P-C4' energy: -185.176 flat angles P-C4'-P energy: -129.742 tors. eta vs tors. theta energy: -250.047 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2684.992421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.992421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.101935 (E_RNA) where: Base-Base interactions energy: -1803.372 where: short stacking energy: -793.744 Base-Backbone interact. energy: -2.395 local terms energy: -881.335394 where: bonds (distance) C4'-P energy: -158.499 bonds (distance) P-C4' energy: -166.781 flat angles C4'-P-C4' energy: -178.388 flat angles P-C4'-P energy: -139.363 tors. eta vs tors. theta energy: -238.304 Dist. restrs. and SS energy: 2.110 (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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2509.853968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.853968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.554522 (E_RNA) where: Base-Base interactions energy: -1714.600 where: short stacking energy: -729.900 Base-Backbone interact. energy: -4.363 local terms energy: -794.591789 where: bonds (distance) C4'-P energy: -133.302 bonds (distance) P-C4' energy: -161.473 flat angles C4'-P-C4' energy: -183.832 flat angles P-C4'-P energy: -106.727 tors. eta vs tors. theta energy: -209.257 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2411.958052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.958052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.892725 (E_RNA) where: Base-Base interactions energy: -1636.557 where: short stacking energy: -706.475 Base-Backbone interact. energy: -2.258 local terms energy: -778.077561 where: bonds (distance) C4'-P energy: -156.253 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -170.826 flat angles P-C4'-P energy: -108.187 tors. eta vs tors. theta energy: -196.420 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2293.398723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.398723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.380888 (E_RNA) where: Base-Base interactions energy: -1587.213 where: short stacking energy: -668.456 Base-Backbone interact. energy: -1.223 local terms energy: -714.944165 where: bonds (distance) C4'-P energy: -128.591 bonds (distance) P-C4' energy: -139.522 flat angles C4'-P-C4' energy: -168.863 flat angles P-C4'-P energy: -97.582 tors. eta vs tors. theta energy: -180.386 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2195.663490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.663490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.252616 (E_RNA) where: Base-Base interactions energy: -1504.889 where: short stacking energy: -618.810 Base-Backbone interact. energy: -6.330 local terms energy: -689.032784 where: bonds (distance) C4'-P energy: -130.132 bonds (distance) P-C4' energy: -158.363 flat angles C4'-P-C4' energy: -150.932 flat angles P-C4'-P energy: -83.499 tors. eta vs tors. theta energy: -166.107 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2100.650177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.650177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.903666 (E_RNA) where: Base-Base interactions energy: -1432.315 where: short stacking energy: -588.448 Base-Backbone interact. energy: 4.829 local terms energy: -681.417162 where: bonds (distance) C4'-P energy: -125.738 bonds (distance) P-C4' energy: -142.706 flat angles C4'-P-C4' energy: -150.527 flat angles P-C4'-P energy: -96.622 tors. eta vs tors. theta energy: -165.824 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -2043.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.345853 (E_RNA) where: Base-Base interactions energy: -1386.633 where: short stacking energy: -561.358 Base-Backbone interact. energy: -2.973 local terms energy: -657.740046 where: bonds (distance) C4'-P energy: -154.900 bonds (distance) P-C4' energy: -116.635 flat angles C4'-P-C4' energy: -143.676 flat angles P-C4'-P energy: -96.350 tors. eta vs tors. theta energy: -146.179 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3050.773639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.773639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.336527 (E_RNA) where: Base-Base interactions energy: -2097.121 where: short stacking energy: -919.153 Base-Backbone interact. energy: 1.824 local terms energy: -957.039721 where: bonds (distance) C4'-P energy: -172.496 bonds (distance) P-C4' energy: -179.966 flat angles C4'-P-C4' energy: -188.669 flat angles P-C4'-P energy: -133.079 tors. eta vs tors. theta energy: -282.830 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2937.486567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.486567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.486169 (E_RNA) where: Base-Base interactions energy: -2048.119 where: short stacking energy: -900.035 Base-Backbone interact. energy: 3.449 local terms energy: -900.816220 where: bonds (distance) C4'-P energy: -146.584 bonds (distance) P-C4' energy: -161.419 flat angles C4'-P-C4' energy: -181.992 flat angles P-C4'-P energy: -147.493 tors. eta vs tors. theta energy: -263.327 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2784.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.997054 (E_RNA) where: Base-Base interactions energy: -1909.736 where: short stacking energy: -839.249 Base-Backbone interact. energy: 0.832 local terms energy: -878.093798 where: bonds (distance) C4'-P energy: -141.664 bonds (distance) P-C4' energy: -184.579 flat angles C4'-P-C4' energy: -178.879 flat angles P-C4'-P energy: -126.511 tors. eta vs tors. theta energy: -246.461 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2751.697512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.697512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.621239 (E_RNA) where: Base-Base interactions energy: -1874.893 where: short stacking energy: -845.958 Base-Backbone interact. energy: -1.246 local terms energy: -876.481499 where: bonds (distance) C4'-P energy: -157.425 bonds (distance) P-C4' energy: -165.975 flat angles C4'-P-C4' energy: -192.370 flat angles P-C4'-P energy: -119.820 tors. eta vs tors. theta energy: -240.891 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2505.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.461985 (E_RNA) where: Base-Base interactions energy: -1726.026 where: short stacking energy: -733.013 Base-Backbone interact. energy: -1.482 local terms energy: -783.953830 where: bonds (distance) C4'-P energy: -154.754 bonds (distance) P-C4' energy: -142.587 flat angles C4'-P-C4' energy: -170.684 flat angles P-C4'-P energy: -111.873 tors. eta vs tors. theta energy: -204.056 Dist. restrs. and SS energy: 6.011 (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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2408.451903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.451903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.345920 (E_RNA) where: Base-Base interactions energy: -1633.977 where: short stacking energy: -693.936 Base-Backbone interact. energy: -3.333 local terms energy: -776.035333 where: bonds (distance) C4'-P energy: -142.671 bonds (distance) P-C4' energy: -148.813 flat angles C4'-P-C4' energy: -172.257 flat angles P-C4'-P energy: -112.658 tors. eta vs tors. theta energy: -199.635 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2301.096681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.096681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.750173 (E_RNA) where: Base-Base interactions energy: -1561.546 where: short stacking energy: -680.802 Base-Backbone interact. energy: 1.604 local terms energy: -745.808242 where: bonds (distance) C4'-P energy: -147.047 bonds (distance) P-C4' energy: -152.036 flat angles C4'-P-C4' energy: -161.961 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -193.248 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2177.293155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.293155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.788298 (E_RNA) where: Base-Base interactions energy: -1499.998 where: short stacking energy: -633.353 Base-Backbone interact. energy: 0.757 local terms energy: -687.547223 where: bonds (distance) C4'-P energy: -129.358 bonds (distance) P-C4' energy: -133.285 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -100.090 tors. eta vs tors. theta energy: -175.030 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2110.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.798519 (E_RNA) where: Base-Base interactions energy: -1456.162 where: short stacking energy: -595.802 Base-Backbone interact. energy: 8.538 local terms energy: -674.173889 where: bonds (distance) C4'-P energy: -126.695 bonds (distance) P-C4' energy: -153.141 flat angles C4'-P-C4' energy: -148.313 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -163.192 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1982.155514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.155514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.840709 (E_RNA) where: Base-Base interactions energy: -1394.272 where: short stacking energy: -546.490 Base-Backbone interact. energy: -1.355 local terms energy: -594.214022 where: bonds (distance) C4'-P energy: -132.734 bonds (distance) P-C4' energy: -118.330 flat angles C4'-P-C4' energy: -133.536 flat angles P-C4'-P energy: -73.420 tors. eta vs tors. theta energy: -136.194 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -3040.188461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.188461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.176864 (E_RNA) where: Base-Base interactions energy: -2111.388 where: short stacking energy: -897.284 Base-Backbone interact. energy: 3.446 local terms energy: -934.234627 where: bonds (distance) C4'-P energy: -165.312 bonds (distance) P-C4' energy: -169.700 flat angles C4'-P-C4' energy: -192.995 flat angles P-C4'-P energy: -124.459 tors. eta vs tors. theta energy: -281.769 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2931.789275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.789275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.459155 (E_RNA) where: Base-Base interactions energy: -1978.529 where: short stacking energy: -871.411 Base-Backbone interact. energy: -0.767 local terms energy: -961.163244 where: bonds (distance) C4'-P energy: -172.147 bonds (distance) P-C4' energy: -179.745 flat angles C4'-P-C4' energy: -198.373 flat angles P-C4'-P energy: -143.169 tors. eta vs tors. theta energy: -267.728 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2801.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.786514 (E_RNA) where: Base-Base interactions energy: -1924.796 where: short stacking energy: -841.740 Base-Backbone interact. energy: 1.933 local terms energy: -882.923325 where: bonds (distance) C4'-P energy: -168.102 bonds (distance) P-C4' energy: -163.877 flat angles C4'-P-C4' energy: -186.224 flat angles P-C4'-P energy: -119.667 tors. eta vs tors. theta energy: -245.053 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2687.181833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.181833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.743829 (E_RNA) where: Base-Base interactions energy: -1823.096 where: short stacking energy: -785.873 Base-Backbone interact. energy: 0.442 local terms energy: -869.090473 where: bonds (distance) C4'-P energy: -160.541 bonds (distance) P-C4' energy: -160.121 flat angles C4'-P-C4' energy: -194.351 flat angles P-C4'-P energy: -122.662 tors. eta vs tors. theta energy: -231.415 Dist. restrs. and SS energy: 4.562 (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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2440.339441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.339441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.801047 (E_RNA) where: Base-Base interactions energy: -1687.373 where: short stacking energy: -714.931 Base-Backbone interact. energy: 3.017 local terms energy: -761.445055 where: bonds (distance) C4'-P energy: -135.204 bonds (distance) P-C4' energy: -145.538 flat angles C4'-P-C4' energy: -172.316 flat angles P-C4'-P energy: -114.043 tors. eta vs tors. theta energy: -194.344 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2401.237944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.237944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.647361 (E_RNA) where: Base-Base interactions energy: -1618.739 where: short stacking energy: -688.060 Base-Backbone interact. energy: -3.121 local terms energy: -782.787772 where: bonds (distance) C4'-P energy: -153.759 bonds (distance) P-C4' energy: -142.827 flat angles C4'-P-C4' energy: -183.008 flat angles P-C4'-P energy: -102.357 tors. eta vs tors. theta energy: -200.836 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2311.601751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.601751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.879972 (E_RNA) where: Base-Base interactions energy: -1529.728 where: short stacking energy: -652.847 Base-Backbone interact. energy: -3.070 local terms energy: -787.082454 where: bonds (distance) C4'-P energy: -148.804 bonds (distance) P-C4' energy: -156.903 flat angles C4'-P-C4' energy: -181.363 flat angles P-C4'-P energy: -109.340 tors. eta vs tors. theta energy: -190.672 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2237.628730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.628730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.512512 (E_RNA) where: Base-Base interactions energy: -1565.472 where: short stacking energy: -623.231 Base-Backbone interact. energy: -1.736 local terms energy: -677.303791 where: bonds (distance) C4'-P energy: -138.321 bonds (distance) P-C4' energy: -138.955 flat angles C4'-P-C4' energy: -134.537 flat angles P-C4'-P energy: -102.603 tors. eta vs tors. theta energy: -162.887 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2084.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.696351 (E_RNA) where: Base-Base interactions energy: -1445.265 where: short stacking energy: -608.472 Base-Backbone interact. energy: -2.436 local terms energy: -641.995419 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -122.239 flat angles C4'-P-C4' energy: -150.642 flat angles P-C4'-P energy: -85.403 tors. eta vs tors. theta energy: -151.721 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1981.521728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.521728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.852205 (E_RNA) where: Base-Base interactions energy: -1396.810 where: short stacking energy: -548.003 Base-Backbone interact. energy: 7.008 local terms energy: -597.049911 where: bonds (distance) C4'-P energy: -109.687 bonds (distance) P-C4' energy: -115.120 flat angles C4'-P-C4' energy: -141.903 flat angles P-C4'-P energy: -87.482 tors. eta vs tors. theta energy: -142.859 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3016.112692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.112692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.241274 (E_RNA) where: Base-Base interactions energy: -2058.282 where: short stacking energy: -887.642 Base-Backbone interact. energy: -2.192 local terms energy: -956.767142 where: bonds (distance) C4'-P energy: -182.290 bonds (distance) P-C4' energy: -186.832 flat angles C4'-P-C4' energy: -186.534 flat angles P-C4'-P energy: -142.219 tors. eta vs tors. theta energy: -258.892 Dist. restrs. and SS energy: 1.129 (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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2906.853368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.853368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.852295 (E_RNA) where: Base-Base interactions energy: -2000.350 where: short stacking energy: -872.298 Base-Backbone interact. energy: 0.422 local terms energy: -911.924171 where: bonds (distance) C4'-P energy: -163.121 bonds (distance) P-C4' energy: -160.875 flat angles C4'-P-C4' energy: -196.434 flat angles P-C4'-P energy: -130.408 tors. eta vs tors. theta energy: -261.087 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2798.554622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.554622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.632631 (E_RNA) where: Base-Base interactions energy: -1923.888 where: short stacking energy: -843.618 Base-Backbone interact. energy: -2.359 local terms energy: -874.385287 where: bonds (distance) C4'-P energy: -155.215 bonds (distance) P-C4' energy: -161.317 flat angles C4'-P-C4' energy: -199.156 flat angles P-C4'-P energy: -111.710 tors. eta vs tors. theta energy: -246.988 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2685.719443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.719443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.279253 (E_RNA) where: Base-Base interactions energy: -1813.114 where: short stacking energy: -788.915 Base-Backbone interact. energy: -4.440 local terms energy: -872.725159 where: bonds (distance) C4'-P energy: -152.591 bonds (distance) P-C4' energy: -156.923 flat angles C4'-P-C4' energy: -191.706 flat angles P-C4'-P energy: -136.064 tors. eta vs tors. theta energy: -235.441 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2441.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.359566 (E_RNA) where: Base-Base interactions energy: -1679.434 where: short stacking energy: -729.388 Base-Backbone interact. energy: 0.097 local terms energy: -769.022560 where: bonds (distance) C4'-P energy: -126.537 bonds (distance) P-C4' energy: -140.512 flat angles C4'-P-C4' energy: -159.565 flat angles P-C4'-P energy: -136.950 tors. eta vs tors. theta energy: -205.459 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2431.146569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.146569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.567109 (E_RNA) where: Base-Base interactions energy: -1690.111 where: short stacking energy: -701.339 Base-Backbone interact. energy: -3.209 local terms energy: -742.247291 where: bonds (distance) C4'-P energy: -128.137 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -162.617 flat angles P-C4'-P energy: -118.789 tors. eta vs tors. theta energy: -196.508 Dist. restrs. and SS energy: 4.421 (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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2295.430055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.430055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.308198 (E_RNA) where: Base-Base interactions energy: -1560.680 where: short stacking energy: -682.435 Base-Backbone interact. energy: -2.768 local terms energy: -740.859810 where: bonds (distance) C4'-P energy: -132.186 bonds (distance) P-C4' energy: -142.617 flat angles C4'-P-C4' energy: -155.723 flat angles P-C4'-P energy: -108.014 tors. eta vs tors. theta energy: -202.319 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2184.205352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.205352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.209919 (E_RNA) where: Base-Base interactions energy: -1517.429 where: short stacking energy: -617.295 Base-Backbone interact. energy: 4.161 local terms energy: -681.941934 where: bonds (distance) C4'-P energy: -125.850 bonds (distance) P-C4' energy: -143.458 flat angles C4'-P-C4' energy: -168.835 flat angles P-C4'-P energy: -85.832 tors. eta vs tors. theta energy: -157.968 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2138.939812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.939812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.651993 (E_RNA) where: Base-Base interactions energy: -1464.886 where: short stacking energy: -603.537 Base-Backbone interact. energy: 2.458 local terms energy: -680.223540 where: bonds (distance) C4'-P energy: -135.873 bonds (distance) P-C4' energy: -127.772 flat angles C4'-P-C4' energy: -152.084 flat angles P-C4'-P energy: -96.046 tors. eta vs tors. theta energy: -168.449 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1958.108084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.108084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.360064 (E_RNA) where: Base-Base interactions energy: -1340.460 where: short stacking energy: -527.628 Base-Backbone interact. energy: -1.807 local terms energy: -625.093407 where: bonds (distance) C4'-P energy: -142.549 bonds (distance) P-C4' energy: -137.280 flat angles C4'-P-C4' energy: -139.621 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -117.006 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3022.392944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.392944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.317067 (E_RNA) where: Base-Base interactions energy: -2080.754 where: short stacking energy: -880.229 Base-Backbone interact. energy: -3.566 local terms energy: -939.996893 where: bonds (distance) C4'-P energy: -175.030 bonds (distance) P-C4' energy: -176.458 flat angles C4'-P-C4' energy: -198.602 flat angles P-C4'-P energy: -131.424 tors. eta vs tors. theta energy: -258.484 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2899.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.704507 (E_RNA) where: Base-Base interactions energy: -1987.386 where: short stacking energy: -873.937 Base-Backbone interact. energy: -1.373 local terms energy: -915.945078 where: bonds (distance) C4'-P energy: -155.481 bonds (distance) P-C4' energy: -170.425 flat angles C4'-P-C4' energy: -196.242 flat angles P-C4'-P energy: -129.707 tors. eta vs tors. theta energy: -264.090 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2787.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.193848 (E_RNA) where: Base-Base interactions energy: -1925.180 where: short stacking energy: -862.140 Base-Backbone interact. energy: 2.695 local terms energy: -866.709186 where: bonds (distance) C4'-P energy: -138.064 bonds (distance) P-C4' energy: -156.587 flat angles C4'-P-C4' energy: -204.732 flat angles P-C4'-P energy: -117.074 tors. eta vs tors. theta energy: -250.252 Dist. restrs. and SS energy: 1.940 (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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2683.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.733033 (E_RNA) where: Base-Base interactions energy: -1849.313 where: short stacking energy: -803.441 Base-Backbone interact. energy: 3.668 local terms energy: -840.088430 where: bonds (distance) C4'-P energy: -148.457 bonds (distance) P-C4' energy: -152.768 flat angles C4'-P-C4' energy: -183.908 flat angles P-C4'-P energy: -116.225 tors. eta vs tors. theta energy: -238.731 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2493.756968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.756968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.342913 (E_RNA) where: Base-Base interactions energy: -1668.390 where: short stacking energy: -745.095 Base-Backbone interact. energy: -1.790 local terms energy: -827.162285 where: bonds (distance) C4'-P energy: -166.466 bonds (distance) P-C4' energy: -160.866 flat angles C4'-P-C4' energy: -180.582 flat angles P-C4'-P energy: -104.907 tors. eta vs tors. theta energy: -214.341 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2438.204040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.205206 (E_RNA) where: Base-Base interactions energy: -1662.778 where: short stacking energy: -709.734 Base-Backbone interact. energy: -4.244 local terms energy: -777.182788 where: bonds (distance) C4'-P energy: -145.287 bonds (distance) P-C4' energy: -150.602 flat angles C4'-P-C4' energy: -172.131 flat angles P-C4'-P energy: -106.833 tors. eta vs tors. theta energy: -202.330 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2260.593023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.543896 (E_RNA) where: Base-Base interactions energy: -1522.438 where: short stacking energy: -665.238 Base-Backbone interact. energy: -2.460 local terms energy: -740.645552 where: bonds (distance) C4'-P energy: -136.079 bonds (distance) P-C4' energy: -174.148 flat angles C4'-P-C4' energy: -155.774 flat angles P-C4'-P energy: -97.558 tors. eta vs tors. theta energy: -177.087 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2186.050218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.050218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.728616 (E_RNA) where: Base-Base interactions energy: -1518.789 where: short stacking energy: -637.501 Base-Backbone interact. energy: 4.044 local terms energy: -683.983436 where: bonds (distance) C4'-P energy: -121.366 bonds (distance) P-C4' energy: -135.438 flat angles C4'-P-C4' energy: -152.596 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -182.998 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2147.394879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.394879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.625281 (E_RNA) where: Base-Base interactions energy: -1495.089 where: short stacking energy: -603.561 Base-Backbone interact. energy: -1.161 local terms energy: -656.375229 where: bonds (distance) C4'-P energy: -113.218 bonds (distance) P-C4' energy: -122.876 flat angles C4'-P-C4' energy: -152.047 flat angles P-C4'-P energy: -100.959 tors. eta vs tors. theta energy: -167.276 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1932.334535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.334535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.095254 (E_RNA) where: Base-Base interactions energy: -1320.349 where: short stacking energy: -535.532 Base-Backbone interact. energy: -3.278 local terms energy: -619.468844 where: bonds (distance) C4'-P energy: -150.928 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -139.405 flat angles P-C4'-P energy: -81.912 tors. eta vs tors. theta energy: -120.208 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3029.996366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.996366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.485458 (E_RNA) where: Base-Base interactions energy: -2078.774 where: short stacking energy: -877.994 Base-Backbone interact. energy: -1.516 local terms energy: -951.195785 where: bonds (distance) C4'-P energy: -153.253 bonds (distance) P-C4' energy: -178.860 flat angles C4'-P-C4' energy: -203.740 flat angles P-C4'-P energy: -146.385 tors. eta vs tors. theta energy: -268.957 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2910.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.709898 (E_RNA) where: Base-Base interactions energy: -2009.631 where: short stacking energy: -847.331 Base-Backbone interact. energy: -1.986 local terms energy: -905.093172 where: bonds (distance) C4'-P energy: -164.167 bonds (distance) P-C4' energy: -155.632 flat angles C4'-P-C4' energy: -194.851 flat angles P-C4'-P energy: -135.719 tors. eta vs tors. theta energy: -254.725 Dist. restrs. and SS energy: 6.266 (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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2743.056597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.364648 (E_RNA) where: Base-Base interactions energy: -1878.892 where: short stacking energy: -807.378 Base-Backbone interact. energy: -2.567 local terms energy: -863.905721 where: bonds (distance) C4'-P energy: -165.557 bonds (distance) P-C4' energy: -159.739 flat angles C4'-P-C4' energy: -177.870 flat angles P-C4'-P energy: -126.581 tors. eta vs tors. theta energy: -234.159 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2651.844834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.844834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.946445 (E_RNA) where: Base-Base interactions energy: -1822.586 where: short stacking energy: -776.226 Base-Backbone interact. energy: -2.414 local terms energy: -830.946933 where: bonds (distance) C4'-P energy: -157.261 bonds (distance) P-C4' energy: -150.220 flat angles C4'-P-C4' energy: -178.420 flat angles P-C4'-P energy: -119.946 tors. eta vs tors. theta energy: -225.100 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2510.468868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.468868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.459075 (E_RNA) where: Base-Base interactions energy: -1727.797 where: short stacking energy: -746.219 Base-Backbone interact. energy: -2.983 local terms energy: -785.678739 where: bonds (distance) C4'-P energy: -137.042 bonds (distance) P-C4' energy: -154.164 flat angles C4'-P-C4' energy: -178.286 flat angles P-C4'-P energy: -106.286 tors. eta vs tors. theta energy: -209.900 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2411.730344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.730344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.318162 (E_RNA) where: Base-Base interactions energy: -1672.979 where: short stacking energy: -691.535 Base-Backbone interact. energy: 0.934 local terms energy: -743.272605 where: bonds (distance) C4'-P energy: -135.004 bonds (distance) P-C4' energy: -144.977 flat angles C4'-P-C4' energy: -174.724 flat angles P-C4'-P energy: -94.602 tors. eta vs tors. theta energy: -193.965 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2236.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.132385 (E_RNA) where: Base-Base interactions energy: -1519.497 where: short stacking energy: -626.645 Base-Backbone interact. energy: -3.153 local terms energy: -726.482384 where: bonds (distance) C4'-P energy: -145.485 bonds (distance) P-C4' energy: -125.206 flat angles C4'-P-C4' energy: -176.719 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -175.954 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2207.831320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.831320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.263975 (E_RNA) where: Base-Base interactions energy: -1555.326 where: short stacking energy: -613.105 Base-Backbone interact. energy: 4.003 local terms energy: -662.940355 where: bonds (distance) C4'-P energy: -104.676 bonds (distance) P-C4' energy: -158.914 flat angles C4'-P-C4' energy: -139.175 flat angles P-C4'-P energy: -97.951 tors. eta vs tors. theta energy: -162.224 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2120.834907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.834907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.506629 (E_RNA) where: Base-Base interactions energy: -1458.012 where: short stacking energy: -591.563 Base-Backbone interact. energy: 5.264 local terms energy: -673.758300 where: bonds (distance) C4'-P energy: -132.202 bonds (distance) P-C4' energy: -141.299 flat angles C4'-P-C4' energy: -146.135 flat angles P-C4'-P energy: -91.854 tors. eta vs tors. theta energy: -162.268 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1953.525416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.525416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.260197 (E_RNA) where: Base-Base interactions energy: -1342.196 where: short stacking energy: -559.782 Base-Backbone interact. energy: 5.774 local terms energy: -630.837668 where: bonds (distance) C4'-P energy: -138.231 bonds (distance) P-C4' energy: -123.419 flat angles C4'-P-C4' energy: -145.018 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -146.762 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3014.457521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.457521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.465722 (E_RNA) where: Base-Base interactions energy: -2078.331 where: short stacking energy: -895.622 Base-Backbone interact. energy: 3.292 local terms energy: -940.426648 where: bonds (distance) C4'-P energy: -168.639 bonds (distance) P-C4' energy: -180.662 flat angles C4'-P-C4' energy: -189.695 flat angles P-C4'-P energy: -142.385 tors. eta vs tors. theta energy: -259.046 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2933.789437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.789437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.244667 (E_RNA) where: Base-Base interactions energy: -2035.814 where: short stacking energy: -863.328 Base-Backbone interact. energy: -4.601 local terms energy: -899.829460 where: bonds (distance) C4'-P energy: -155.986 bonds (distance) P-C4' energy: -151.572 flat angles C4'-P-C4' energy: -199.253 flat angles P-C4'-P energy: -141.341 tors. eta vs tors. theta energy: -251.678 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2753.473281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.473281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.741286 (E_RNA) where: Base-Base interactions energy: -1919.028 where: short stacking energy: -810.696 Base-Backbone interact. energy: -3.449 local terms energy: -834.264693 where: bonds (distance) C4'-P energy: -165.195 bonds (distance) P-C4' energy: -148.758 flat angles C4'-P-C4' energy: -167.465 flat angles P-C4'-P energy: -119.002 tors. eta vs tors. theta energy: -233.844 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2569.052411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.052411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.784913 (E_RNA) where: Base-Base interactions energy: -1736.408 where: short stacking energy: -762.438 Base-Backbone interact. energy: -0.253 local terms energy: -836.124349 where: bonds (distance) C4'-P energy: -165.429 bonds (distance) P-C4' energy: -159.101 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -118.197 tors. eta vs tors. theta energy: -219.755 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2594.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.936483 (E_RNA) where: Base-Base interactions energy: -1786.811 where: short stacking energy: -767.827 Base-Backbone interact. energy: -3.496 local terms energy: -814.629888 where: bonds (distance) C4'-P energy: -143.964 bonds (distance) P-C4' energy: -138.497 flat angles C4'-P-C4' energy: -191.910 flat angles P-C4'-P energy: -106.628 tors. eta vs tors. theta energy: -233.631 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2427.189107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.189107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.715079 (E_RNA) where: Base-Base interactions energy: -1677.201 where: short stacking energy: -726.867 Base-Backbone interact. energy: 1.475 local terms energy: -753.988862 where: bonds (distance) C4'-P energy: -127.949 bonds (distance) P-C4' energy: -154.527 flat angles C4'-P-C4' energy: -157.414 flat angles P-C4'-P energy: -107.719 tors. eta vs tors. theta energy: -206.380 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2264.877182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.877182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.488173 (E_RNA) where: Base-Base interactions energy: -1536.002 where: short stacking energy: -644.235 Base-Backbone interact. energy: -2.120 local terms energy: -731.366503 where: bonds (distance) C4'-P energy: -141.967 bonds (distance) P-C4' energy: -158.959 flat angles C4'-P-C4' energy: -154.758 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -176.545 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2183.169787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.169787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.984192 (E_RNA) where: Base-Base interactions energy: -1512.451 where: short stacking energy: -624.199 Base-Backbone interact. energy: -4.387 local terms energy: -675.146097 where: bonds (distance) C4'-P energy: -133.563 bonds (distance) P-C4' energy: -133.669 flat angles C4'-P-C4' energy: -163.375 flat angles P-C4'-P energy: -75.721 tors. eta vs tors. theta energy: -168.818 Dist. restrs. and SS energy: 8.814 (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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2061.998934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.998934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.125348 (E_RNA) where: Base-Base interactions energy: -1398.523 where: short stacking energy: -604.505 Base-Backbone interact. energy: 4.744 local terms energy: -673.347116 where: bonds (distance) C4'-P energy: -139.924 bonds (distance) P-C4' energy: -150.681 flat angles C4'-P-C4' energy: -146.867 flat angles P-C4'-P energy: -90.189 tors. eta vs tors. theta energy: -145.686 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1902.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.835226 (E_RNA) where: Base-Base interactions energy: -1315.418 where: short stacking energy: -534.075 Base-Backbone interact. energy: 1.616 local terms energy: -601.032841 where: bonds (distance) C4'-P energy: -120.711 bonds (distance) P-C4' energy: -141.888 flat angles C4'-P-C4' energy: -143.065 flat angles P-C4'-P energy: -77.525 tors. eta vs tors. theta energy: -117.844 Dist. restrs. and SS energy: 12.221 (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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -3033.742353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.742353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.155004 (E_RNA) where: Base-Base interactions energy: -2113.746 where: short stacking energy: -925.595 Base-Backbone interact. energy: 2.352 local terms energy: -925.760518 where: bonds (distance) C4'-P energy: -168.917 bonds (distance) P-C4' energy: -167.553 flat angles C4'-P-C4' energy: -186.861 flat angles P-C4'-P energy: -127.039 tors. eta vs tors. theta energy: -275.391 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2939.958406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.958406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.564759 (E_RNA) where: Base-Base interactions energy: -2031.535 where: short stacking energy: -886.772 Base-Backbone interact. energy: -2.072 local terms energy: -912.958553 where: bonds (distance) C4'-P energy: -167.068 bonds (distance) P-C4' energy: -180.490 flat angles C4'-P-C4' energy: -190.747 flat angles P-C4'-P energy: -115.748 tors. eta vs tors. theta energy: -258.905 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2835.920525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.920525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.973284 (E_RNA) where: Base-Base interactions energy: -1939.412 where: short stacking energy: -867.269 Base-Backbone interact. energy: 2.336 local terms energy: -903.897366 where: bonds (distance) C4'-P energy: -171.894 bonds (distance) P-C4' energy: -160.917 flat angles C4'-P-C4' energy: -203.147 flat angles P-C4'-P energy: -133.390 tors. eta vs tors. theta energy: -234.551 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2608.165824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.165824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.350549 (E_RNA) where: Base-Base interactions energy: -1775.652 where: short stacking energy: -783.019 Base-Backbone interact. energy: -0.308 local terms energy: -836.390401 where: bonds (distance) C4'-P energy: -164.483 bonds (distance) P-C4' energy: -164.755 flat angles C4'-P-C4' energy: -174.616 flat angles P-C4'-P energy: -113.377 tors. eta vs tors. theta energy: -219.160 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2581.017868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.017868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.439219 (E_RNA) where: Base-Base interactions energy: -1772.018 where: short stacking energy: -763.005 Base-Backbone interact. energy: -3.036 local terms energy: -814.385106 where: bonds (distance) C4'-P energy: -129.574 bonds (distance) P-C4' energy: -148.141 flat angles C4'-P-C4' energy: -181.529 flat angles P-C4'-P energy: -123.810 tors. eta vs tors. theta energy: -231.331 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2396.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.255459 (E_RNA) where: Base-Base interactions energy: -1633.193 where: short stacking energy: -691.843 Base-Backbone interact. energy: -2.036 local terms energy: -768.025925 where: bonds (distance) C4'-P energy: -144.224 bonds (distance) P-C4' energy: -145.349 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -104.584 tors. eta vs tors. theta energy: -206.176 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2302.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.808821 (E_RNA) where: Base-Base interactions energy: -1551.535 where: short stacking energy: -661.553 Base-Backbone interact. energy: -2.768 local terms energy: -754.505592 where: bonds (distance) C4'-P energy: -166.968 bonds (distance) P-C4' energy: -155.964 flat angles C4'-P-C4' energy: -160.008 flat angles P-C4'-P energy: -95.072 tors. eta vs tors. theta energy: -176.493 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2197.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.370162 (E_RNA) where: Base-Base interactions energy: -1489.681 where: short stacking energy: -619.901 Base-Backbone interact. energy: -2.125 local terms energy: -710.564143 where: bonds (distance) C4'-P energy: -140.561 bonds (distance) P-C4' energy: -149.646 flat angles C4'-P-C4' energy: -147.820 flat angles P-C4'-P energy: -96.553 tors. eta vs tors. theta energy: -175.984 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2137.334098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.334098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.306199 (E_RNA) where: Base-Base interactions energy: -1470.575 where: short stacking energy: -636.391 Base-Backbone interact. energy: -4.402 local terms energy: -668.329195 where: bonds (distance) C4'-P energy: -127.562 bonds (distance) P-C4' energy: -141.757 flat angles C4'-P-C4' energy: -148.362 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -161.049 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1960.392229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.392229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.966576 (E_RNA) where: Base-Base interactions energy: -1357.587 where: short stacking energy: -515.304 Base-Backbone interact. energy: 2.396 local terms energy: -611.775206 where: bonds (distance) C4'-P energy: -105.027 bonds (distance) P-C4' energy: -152.327 flat angles C4'-P-C4' energy: -129.891 flat angles P-C4'-P energy: -95.769 tors. eta vs tors. theta energy: -128.761 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3056.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.233540 (E_RNA) where: Base-Base interactions energy: -2103.615 where: short stacking energy: -901.166 Base-Backbone interact. energy: -3.884 local terms energy: -951.734332 where: bonds (distance) C4'-P energy: -182.139 bonds (distance) P-C4' energy: -162.017 flat angles C4'-P-C4' energy: -193.951 flat angles P-C4'-P energy: -134.370 tors. eta vs tors. theta energy: -279.257 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2912.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.732038 (E_RNA) where: Base-Base interactions energy: -2014.140 where: short stacking energy: -856.380 Base-Backbone interact. energy: -1.093 local terms energy: -901.499959 where: bonds (distance) C4'-P energy: -184.218 bonds (distance) P-C4' energy: -154.283 flat angles C4'-P-C4' energy: -191.675 flat angles P-C4'-P energy: -107.988 tors. eta vs tors. theta energy: -263.336 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2806.443911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.443911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.199635 (E_RNA) where: Base-Base interactions energy: -1923.649 where: short stacking energy: -852.584 Base-Backbone interact. energy: -2.960 local terms energy: -882.590295 where: bonds (distance) C4'-P energy: -149.688 bonds (distance) P-C4' energy: -161.618 flat angles C4'-P-C4' energy: -194.584 flat angles P-C4'-P energy: -129.444 tors. eta vs tors. theta energy: -247.256 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2674.282698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.282698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.889558 (E_RNA) where: Base-Base interactions energy: -1832.573 where: short stacking energy: -770.396 Base-Backbone interact. energy: -0.627 local terms energy: -848.689747 where: bonds (distance) C4'-P energy: -152.769 bonds (distance) P-C4' energy: -159.876 flat angles C4'-P-C4' energy: -192.765 flat angles P-C4'-P energy: -114.066 tors. eta vs tors. theta energy: -229.214 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2530.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.124061 (E_RNA) where: Base-Base interactions energy: -1725.516 where: short stacking energy: -736.687 Base-Backbone interact. energy: -3.042 local terms energy: -809.565755 where: bonds (distance) C4'-P energy: -148.693 bonds (distance) P-C4' energy: -165.509 flat angles C4'-P-C4' energy: -177.092 flat angles P-C4'-P energy: -104.051 tors. eta vs tors. theta energy: -214.220 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2422.113248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.113248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.613293 (E_RNA) where: Base-Base interactions energy: -1675.157 where: short stacking energy: -729.329 Base-Backbone interact. energy: -1.246 local terms energy: -753.210656 where: bonds (distance) C4'-P energy: -146.446 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -159.069 flat angles P-C4'-P energy: -110.383 tors. eta vs tors. theta energy: -203.507 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2255.124415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.368120 (E_RNA) where: Base-Base interactions energy: -1539.952 where: short stacking energy: -640.256 Base-Backbone interact. energy: -0.458 local terms energy: -721.957511 where: bonds (distance) C4'-P energy: -150.823 bonds (distance) P-C4' energy: -143.727 flat angles C4'-P-C4' energy: -160.296 flat angles P-C4'-P energy: -95.124 tors. eta vs tors. theta energy: -171.987 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2207.812512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.812512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.676717 (E_RNA) where: Base-Base interactions energy: -1530.458 where: short stacking energy: -637.987 Base-Backbone interact. energy: 0.772 local terms energy: -684.991308 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -143.106 flat angles C4'-P-C4' energy: -140.106 flat angles P-C4'-P energy: -92.502 tors. eta vs tors. theta energy: -187.362 Dist. restrs. and SS energy: 6.864 (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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2149.432029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.432029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.666273 (E_RNA) where: Base-Base interactions energy: -1497.314 where: short stacking energy: -635.253 Base-Backbone interact. energy: -2.275 local terms energy: -654.077474 where: bonds (distance) C4'-P energy: -111.212 bonds (distance) P-C4' energy: -130.410 flat angles C4'-P-C4' energy: -138.212 flat angles P-C4'-P energy: -92.381 tors. eta vs tors. theta energy: -181.863 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -2007.762732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.762732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.291980 (E_RNA) where: Base-Base interactions energy: -1360.385 where: short stacking energy: -557.049 Base-Backbone interact. energy: -4.930 local terms energy: -655.977669 where: bonds (distance) C4'-P energy: -122.532 bonds (distance) P-C4' energy: -111.701 flat angles C4'-P-C4' energy: -156.305 flat angles P-C4'-P energy: -101.963 tors. eta vs tors. theta energy: -163.478 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3006.342185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.342185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.768733 (E_RNA) where: Base-Base interactions energy: -2055.764 where: short stacking energy: -878.444 Base-Backbone interact. energy: -0.933 local terms energy: -951.071644 where: bonds (distance) C4'-P energy: -181.350 bonds (distance) P-C4' energy: -176.429 flat angles C4'-P-C4' energy: -204.919 flat angles P-C4'-P energy: -119.336 tors. eta vs tors. theta energy: -269.037 Dist. restrs. and SS energy: 1.427 (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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2920.633291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.633291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.538079 (E_RNA) where: Base-Base interactions energy: -2029.713 where: short stacking energy: -865.255 Base-Backbone interact. energy: -2.512 local terms energy: -894.313585 where: bonds (distance) C4'-P energy: -155.581 bonds (distance) P-C4' energy: -164.806 flat angles C4'-P-C4' energy: -185.229 flat angles P-C4'-P energy: -130.337 tors. eta vs tors. theta energy: -258.360 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2836.540137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.540137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.631132 (E_RNA) where: Base-Base interactions energy: -1950.225 where: short stacking energy: -840.146 Base-Backbone interact. energy: -3.683 local terms energy: -885.722966 where: bonds (distance) C4'-P energy: -157.806 bonds (distance) P-C4' energy: -163.213 flat angles C4'-P-C4' energy: -177.455 flat angles P-C4'-P energy: -125.720 tors. eta vs tors. theta energy: -261.529 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2691.637369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.637369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.485972 (E_RNA) where: Base-Base interactions energy: -1859.821 where: short stacking energy: -801.871 Base-Backbone interact. energy: -3.625 local terms energy: -836.040015 where: bonds (distance) C4'-P energy: -145.536 bonds (distance) P-C4' energy: -152.182 flat angles C4'-P-C4' energy: -183.499 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -254.515 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2488.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.159226 (E_RNA) where: Base-Base interactions energy: -1707.556 where: short stacking energy: -747.765 Base-Backbone interact. energy: -0.310 local terms energy: -785.293106 where: bonds (distance) C4'-P energy: -126.791 bonds (distance) P-C4' energy: -151.074 flat angles C4'-P-C4' energy: -171.037 flat angles P-C4'-P energy: -119.161 tors. eta vs tors. theta energy: -217.229 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2368.660077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.660077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.092900 (E_RNA) where: Base-Base interactions energy: -1599.711 where: short stacking energy: -667.099 Base-Backbone interact. energy: 8.856 local terms energy: -784.237377 where: bonds (distance) C4'-P energy: -128.202 bonds (distance) P-C4' energy: -160.582 flat angles C4'-P-C4' energy: -182.647 flat angles P-C4'-P energy: -117.592 tors. eta vs tors. theta energy: -195.215 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2351.735708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.735708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.614484 (E_RNA) where: Base-Base interactions energy: -1591.107 where: short stacking energy: -663.930 Base-Backbone interact. energy: -2.923 local terms energy: -761.584235 where: bonds (distance) C4'-P energy: -163.536 bonds (distance) P-C4' energy: -146.590 flat angles C4'-P-C4' energy: -164.622 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -178.014 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2203.198584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.198584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.249080 (E_RNA) where: Base-Base interactions energy: -1501.156 where: short stacking energy: -625.867 Base-Backbone interact. energy: 0.773 local terms energy: -710.865874 where: bonds (distance) C4'-P energy: -119.686 bonds (distance) P-C4' energy: -172.074 flat angles C4'-P-C4' energy: -152.446 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -179.876 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2103.329283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.329283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.164881 (E_RNA) where: Base-Base interactions energy: -1450.334 where: short stacking energy: -575.998 Base-Backbone interact. energy: -0.492 local terms energy: -655.339296 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -149.065 flat angles C4'-P-C4' energy: -159.138 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -138.265 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -2012.604136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.604136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.578434 (E_RNA) where: Base-Base interactions energy: -1379.857 where: short stacking energy: -543.899 Base-Backbone interact. energy: 2.202 local terms energy: -645.923101 where: bonds (distance) C4'-P energy: -129.642 bonds (distance) P-C4' energy: -125.967 flat angles C4'-P-C4' energy: -143.652 flat angles P-C4'-P energy: -99.910 tors. eta vs tors. theta energy: -146.751 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -3003.489997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.489997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.569799 (E_RNA) where: Base-Base interactions energy: -2061.998 where: short stacking energy: -846.982 Base-Backbone interact. energy: -2.988 local terms energy: -939.583632 where: bonds (distance) C4'-P energy: -157.380 bonds (distance) P-C4' energy: -183.719 flat angles C4'-P-C4' energy: -195.668 flat angles P-C4'-P energy: -133.325 tors. eta vs tors. theta energy: -269.491 Dist. restrs. and SS energy: 1.080 (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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2937.129195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.129195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.353171 (E_RNA) where: Base-Base interactions energy: -2048.773 where: short stacking energy: -874.980 Base-Backbone interact. energy: -3.499 local terms energy: -890.080914 where: bonds (distance) C4'-P energy: -155.797 bonds (distance) P-C4' energy: -151.005 flat angles C4'-P-C4' energy: -194.235 flat angles P-C4'-P energy: -121.901 tors. eta vs tors. theta energy: -267.143 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2846.291546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.291546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.166986 (E_RNA) where: Base-Base interactions energy: -1983.356 where: short stacking energy: -854.845 Base-Backbone interact. energy: 1.317 local terms energy: -866.128731 where: bonds (distance) C4'-P energy: -134.865 bonds (distance) P-C4' energy: -175.377 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -125.761 tors. eta vs tors. theta energy: -252.261 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2668.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.132163 (E_RNA) where: Base-Base interactions energy: -1793.479 where: short stacking energy: -783.299 Base-Backbone interact. energy: -2.082 local terms energy: -879.571577 where: bonds (distance) C4'-P energy: -171.518 bonds (distance) P-C4' energy: -163.522 flat angles C4'-P-C4' energy: -188.409 flat angles P-C4'-P energy: -127.336 tors. eta vs tors. theta energy: -228.787 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2511.925421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.925421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.639638 (E_RNA) where: Base-Base interactions energy: -1741.999 where: short stacking energy: -769.942 Base-Backbone interact. energy: -1.850 local terms energy: -774.790689 where: bonds (distance) C4'-P energy: -118.230 bonds (distance) P-C4' energy: -144.337 flat angles C4'-P-C4' energy: -177.918 flat angles P-C4'-P energy: -110.635 tors. eta vs tors. theta energy: -223.671 Dist. restrs. and SS energy: 6.714 (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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2399.453877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.453877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.476251 (E_RNA) where: Base-Base interactions energy: -1645.830 where: short stacking energy: -673.124 Base-Backbone interact. energy: -0.491 local terms energy: -756.155413 where: bonds (distance) C4'-P energy: -157.041 bonds (distance) P-C4' energy: -141.500 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -109.335 tors. eta vs tors. theta energy: -182.337 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2301.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.451578 (E_RNA) where: Base-Base interactions energy: -1581.544 where: short stacking energy: -674.423 Base-Backbone interact. energy: 0.665 local terms energy: -725.573078 where: bonds (distance) C4'-P energy: -146.884 bonds (distance) P-C4' energy: -151.867 flat angles C4'-P-C4' energy: -151.338 flat angles P-C4'-P energy: -95.129 tors. eta vs tors. theta energy: -180.355 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2181.938461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.938461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.882066 (E_RNA) where: Base-Base interactions energy: -1473.999 where: short stacking energy: -638.149 Base-Backbone interact. energy: -2.890 local terms energy: -714.992906 where: bonds (distance) C4'-P energy: -126.467 bonds (distance) P-C4' energy: -153.099 flat angles C4'-P-C4' energy: -147.769 flat angles P-C4'-P energy: -119.848 tors. eta vs tors. theta energy: -167.810 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2112.917708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.917708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.830932 (E_RNA) where: Base-Base interactions energy: -1467.313 where: short stacking energy: -602.298 Base-Backbone interact. energy: 1.793 local terms energy: -653.310532 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -143.844 flat angles C4'-P-C4' energy: -130.540 flat angles P-C4'-P energy: -84.529 tors. eta vs tors. theta energy: -167.237 Dist. restrs. and SS energy: 5.913 (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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1908.369613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.791092 (E_RNA) where: Base-Base interactions energy: -1304.699 where: short stacking energy: -533.531 Base-Backbone interact. energy: -1.249 local terms energy: -614.843122 where: bonds (distance) C4'-P energy: -117.543 bonds (distance) P-C4' energy: -135.989 flat angles C4'-P-C4' energy: -140.667 flat angles P-C4'-P energy: -97.862 tors. eta vs tors. theta energy: -122.782 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -3034.321952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.321952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.395109 (E_RNA) where: Base-Base interactions energy: -2069.017 where: short stacking energy: -906.385 Base-Backbone interact. energy: -3.354 local terms energy: -964.024734 where: bonds (distance) C4'-P energy: -169.658 bonds (distance) P-C4' energy: -175.675 flat angles C4'-P-C4' energy: -206.950 flat angles P-C4'-P energy: -140.340 tors. eta vs tors. theta energy: -271.402 Dist. restrs. and SS energy: 2.073 (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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2896.744554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.744554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.325752 (E_RNA) where: Base-Base interactions energy: -2001.771 where: short stacking energy: -860.748 Base-Backbone interact. energy: -0.099 local terms energy: -901.455440 where: bonds (distance) C4'-P energy: -162.018 bonds (distance) P-C4' energy: -154.095 flat angles C4'-P-C4' energy: -181.265 flat angles P-C4'-P energy: -144.836 tors. eta vs tors. theta energy: -259.241 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2810.722118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.722118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.291546 (E_RNA) where: Base-Base interactions energy: -1942.651 where: short stacking energy: -876.019 Base-Backbone interact. energy: 0.150 local terms energy: -871.790179 where: bonds (distance) C4'-P energy: -159.754 bonds (distance) P-C4' energy: -147.791 flat angles C4'-P-C4' energy: -190.447 flat angles P-C4'-P energy: -115.123 tors. eta vs tors. theta energy: -258.675 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2670.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.401335 (E_RNA) where: Base-Base interactions energy: -1858.026 where: short stacking energy: -832.295 Base-Backbone interact. energy: -2.686 local terms energy: -812.689432 where: bonds (distance) C4'-P energy: -150.532 bonds (distance) P-C4' energy: -138.715 flat angles C4'-P-C4' energy: -162.955 flat angles P-C4'-P energy: -119.168 tors. eta vs tors. theta energy: -241.319 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2503.798739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.798739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.071711 (E_RNA) where: Base-Base interactions energy: -1727.074 where: short stacking energy: -716.644 Base-Backbone interact. energy: -0.434 local terms energy: -783.563775 where: bonds (distance) C4'-P energy: -158.508 bonds (distance) P-C4' energy: -152.820 flat angles C4'-P-C4' energy: -159.726 flat angles P-C4'-P energy: -111.136 tors. eta vs tors. theta energy: -201.374 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2394.572375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.572375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.771504 (E_RNA) where: Base-Base interactions energy: -1633.176 where: short stacking energy: -715.239 Base-Backbone interact. energy: -1.701 local terms energy: -766.894541 where: bonds (distance) C4'-P energy: -131.400 bonds (distance) P-C4' energy: -148.673 flat angles C4'-P-C4' energy: -179.666 flat angles P-C4'-P energy: -103.799 tors. eta vs tors. theta energy: -203.356 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2338.311092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.311092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.004087 (E_RNA) where: Base-Base interactions energy: -1616.117 where: short stacking energy: -699.070 Base-Backbone interact. energy: -2.161 local terms energy: -728.726008 where: bonds (distance) C4'-P energy: -136.850 bonds (distance) P-C4' energy: -130.728 flat angles C4'-P-C4' energy: -170.531 flat angles P-C4'-P energy: -94.792 tors. eta vs tors. theta energy: -195.826 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2172.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.878403 (E_RNA) where: Base-Base interactions energy: -1511.926 where: short stacking energy: -608.609 Base-Backbone interact. energy: 3.916 local terms energy: -673.867993 where: bonds (distance) C4'-P energy: -130.594 bonds (distance) P-C4' energy: -147.563 flat angles C4'-P-C4' energy: -154.819 flat angles P-C4'-P energy: -83.582 tors. eta vs tors. theta energy: -157.310 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2124.279632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.279632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.871229 (E_RNA) where: Base-Base interactions energy: -1446.595 where: short stacking energy: -614.463 Base-Backbone interact. energy: 3.280 local terms energy: -690.556107 where: bonds (distance) C4'-P energy: -141.965 bonds (distance) P-C4' energy: -139.839 flat angles C4'-P-C4' energy: -154.979 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -186.258 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1997.914333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.914333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.524158 (E_RNA) where: Base-Base interactions energy: -1365.355 where: short stacking energy: -545.463 Base-Backbone interact. energy: -0.170 local terms energy: -638.998896 where: bonds (distance) C4'-P energy: -142.625 bonds (distance) P-C4' energy: -113.359 flat angles C4'-P-C4' energy: -143.684 flat angles P-C4'-P energy: -92.966 tors. eta vs tors. theta energy: -146.365 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3031.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.378819 (E_RNA) where: Base-Base interactions energy: -2106.743 where: short stacking energy: -918.330 Base-Backbone interact. energy: -1.176 local terms energy: -925.459683 where: bonds (distance) C4'-P energy: -186.324 bonds (distance) P-C4' energy: -163.624 flat angles C4'-P-C4' energy: -195.529 flat angles P-C4'-P energy: -117.991 tors. eta vs tors. theta energy: -261.992 Dist. restrs. and SS energy: 1.721 (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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2940.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.892202 (E_RNA) where: Base-Base interactions energy: -2029.280 where: short stacking energy: -874.134 Base-Backbone interact. energy: -1.704 local terms energy: -916.908387 where: bonds (distance) C4'-P energy: -173.367 bonds (distance) P-C4' energy: -164.397 flat angles C4'-P-C4' energy: -185.734 flat angles P-C4'-P energy: -133.592 tors. eta vs tors. theta energy: -259.818 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2804.920046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.920046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.253145 (E_RNA) where: Base-Base interactions energy: -1921.147 where: short stacking energy: -850.166 Base-Backbone interact. energy: -3.328 local terms energy: -883.778283 where: bonds (distance) C4'-P energy: -156.276 bonds (distance) P-C4' energy: -165.459 flat angles C4'-P-C4' energy: -182.439 flat angles P-C4'-P energy: -131.542 tors. eta vs tors. theta energy: -248.062 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2663.584751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.584751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.156085 (E_RNA) where: Base-Base interactions energy: -1806.612 where: short stacking energy: -794.528 Base-Backbone interact. energy: -3.540 local terms energy: -858.003875 where: bonds (distance) C4'-P energy: -165.079 bonds (distance) P-C4' energy: -154.480 flat angles C4'-P-C4' energy: -179.546 flat angles P-C4'-P energy: -124.897 tors. eta vs tors. theta energy: -234.002 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2558.875511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.875511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.962693 (E_RNA) where: Base-Base interactions energy: -1782.503 where: short stacking energy: -734.655 Base-Backbone interact. energy: -5.018 local terms energy: -776.441555 where: bonds (distance) C4'-P energy: -150.023 bonds (distance) P-C4' energy: -149.782 flat angles C4'-P-C4' energy: -158.782 flat angles P-C4'-P energy: -107.170 tors. eta vs tors. theta energy: -210.685 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2415.551455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.551455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.726061 (E_RNA) where: Base-Base interactions energy: -1637.447 where: short stacking energy: -688.740 Base-Backbone interact. energy: -3.293 local terms energy: -777.986653 where: bonds (distance) C4'-P energy: -154.350 bonds (distance) P-C4' energy: -135.953 flat angles C4'-P-C4' energy: -182.387 flat angles P-C4'-P energy: -103.476 tors. eta vs tors. theta energy: -201.821 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2302.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.727926 (E_RNA) where: Base-Base interactions energy: -1572.067 where: short stacking energy: -711.988 Base-Backbone interact. energy: -2.784 local terms energy: -738.876064 where: bonds (distance) C4'-P energy: -126.573 bonds (distance) P-C4' energy: -128.063 flat angles C4'-P-C4' energy: -174.418 flat angles P-C4'-P energy: -109.553 tors. eta vs tors. theta energy: -200.269 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2203.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.365369 (E_RNA) where: Base-Base interactions energy: -1498.692 where: short stacking energy: -611.342 Base-Backbone interact. energy: 4.999 local terms energy: -720.672023 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -137.261 flat angles C4'-P-C4' energy: -169.158 flat angles P-C4'-P energy: -109.573 tors. eta vs tors. theta energy: -167.158 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2088.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.759682 (E_RNA) where: Base-Base interactions energy: -1403.561 where: short stacking energy: -567.459 Base-Backbone interact. energy: -2.761 local terms energy: -693.438555 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -139.331 flat angles C4'-P-C4' energy: -166.554 flat angles P-C4'-P energy: -99.117 tors. eta vs tors. theta energy: -148.767 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1969.284702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.284702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.032926 (E_RNA) where: Base-Base interactions energy: -1399.413 where: short stacking energy: -573.388 Base-Backbone interact. energy: -0.689 local terms energy: -579.930266 where: bonds (distance) C4'-P energy: -117.464 bonds (distance) P-C4' energy: -124.594 flat angles C4'-P-C4' energy: -137.768 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -142.966 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3027.538219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.538219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.903973 (E_RNA) where: Base-Base interactions energy: -2083.429 where: short stacking energy: -900.615 Base-Backbone interact. energy: -3.357 local terms energy: -943.117392 where: bonds (distance) C4'-P energy: -163.719 bonds (distance) P-C4' energy: -173.835 flat angles C4'-P-C4' energy: -194.927 flat angles P-C4'-P energy: -138.595 tors. eta vs tors. theta energy: -272.043 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: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2908.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.835267 (E_RNA) where: Base-Base interactions energy: -1989.974 where: short stacking energy: -834.254 Base-Backbone interact. energy: -1.676 local terms energy: -923.185209 where: bonds (distance) C4'-P energy: -175.580 bonds (distance) P-C4' energy: -175.385 flat angles C4'-P-C4' energy: -186.221 flat angles P-C4'-P energy: -133.324 tors. eta vs tors. theta energy: -252.676 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2828.434929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.434929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.074827 (E_RNA) where: Base-Base interactions energy: -1933.575 where: short stacking energy: -854.729 Base-Backbone interact. energy: -2.504 local terms energy: -895.995714 where: bonds (distance) C4'-P energy: -166.488 bonds (distance) P-C4' energy: -154.056 flat angles C4'-P-C4' energy: -183.037 flat angles P-C4'-P energy: -123.064 tors. eta vs tors. theta energy: -269.351 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2746.848047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.848047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.490725 (E_RNA) where: Base-Base interactions energy: -1871.137 where: short stacking energy: -791.669 Base-Backbone interact. energy: -0.489 local terms energy: -878.864619 where: bonds (distance) C4'-P energy: -165.074 bonds (distance) P-C4' energy: -165.215 flat angles C4'-P-C4' energy: -173.679 flat angles P-C4'-P energy: -132.764 tors. eta vs tors. theta energy: -242.134 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2536.913477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.913477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.825466 (E_RNA) where: Base-Base interactions energy: -1743.402 where: short stacking energy: -728.788 Base-Backbone interact. energy: -0.241 local terms energy: -797.182309 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -151.956 flat angles C4'-P-C4' energy: -171.103 flat angles P-C4'-P energy: -117.229 tors. eta vs tors. theta energy: -208.563 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2456.261913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.261913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.716288 (E_RNA) where: Base-Base interactions energy: -1661.479 where: short stacking energy: -711.443 Base-Backbone interact. energy: 0.450 local terms energy: -798.688047 where: bonds (distance) C4'-P energy: -146.242 bonds (distance) P-C4' energy: -159.696 flat angles C4'-P-C4' energy: -165.902 flat angles P-C4'-P energy: -122.397 tors. eta vs tors. theta energy: -204.452 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2338.581413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.581413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.343664 (E_RNA) where: Base-Base interactions energy: -1643.232 where: short stacking energy: -705.934 Base-Backbone interact. energy: 7.142 local terms energy: -711.253923 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -131.099 flat angles C4'-P-C4' energy: -164.324 flat angles P-C4'-P energy: -105.408 tors. eta vs tors. theta energy: -194.619 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2190.416242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.363936 (E_RNA) where: Base-Base interactions energy: -1481.395 where: short stacking energy: -639.736 Base-Backbone interact. energy: 3.784 local terms energy: -715.752900 where: bonds (distance) C4'-P energy: -136.201 bonds (distance) P-C4' energy: -153.931 flat angles C4'-P-C4' energy: -155.683 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -174.717 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2137.579553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.579553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.150878 (E_RNA) where: Base-Base interactions energy: -1466.638 where: short stacking energy: -598.651 Base-Backbone interact. energy: -1.189 local terms energy: -672.324114 where: bonds (distance) C4'-P energy: -136.742 bonds (distance) P-C4' energy: -120.646 flat angles C4'-P-C4' energy: -156.036 flat angles P-C4'-P energy: -93.921 tors. eta vs tors. theta energy: -164.979 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1918.558058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.558058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.384383 (E_RNA) where: Base-Base interactions energy: -1326.392 where: short stacking energy: -526.969 Base-Backbone interact. energy: 4.082 local terms energy: -607.074195 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -138.262 flat angles C4'-P-C4' energy: -129.001 flat angles P-C4'-P energy: -82.743 tors. eta vs tors. theta energy: -118.741 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3034.353981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.353981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.675498 (E_RNA) where: Base-Base interactions energy: -2090.347 where: short stacking energy: -905.249 Base-Backbone interact. energy: -3.246 local terms energy: -943.081865 where: bonds (distance) C4'-P energy: -171.481 bonds (distance) P-C4' energy: -163.227 flat angles C4'-P-C4' energy: -194.576 flat angles P-C4'-P energy: -139.750 tors. eta vs tors. theta energy: -274.048 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2930.424225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.424225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.177250 (E_RNA) where: Base-Base interactions energy: -2016.522 where: short stacking energy: -863.213 Base-Backbone interact. energy: -1.077 local terms energy: -919.578786 where: bonds (distance) C4'-P energy: -171.572 bonds (distance) P-C4' energy: -157.388 flat angles C4'-P-C4' energy: -199.287 flat angles P-C4'-P energy: -132.969 tors. eta vs tors. theta energy: -258.361 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2793.416524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.416524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.525241 (E_RNA) where: Base-Base interactions energy: -1916.396 where: short stacking energy: -819.867 Base-Backbone interact. energy: 3.418 local terms energy: -885.547233 where: bonds (distance) C4'-P energy: -129.893 bonds (distance) P-C4' energy: -168.941 flat angles C4'-P-C4' energy: -194.197 flat angles P-C4'-P energy: -135.845 tors. eta vs tors. theta energy: -256.672 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: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2689.716208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.716208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.733624 (E_RNA) where: Base-Base interactions energy: -1807.491 where: short stacking energy: -800.742 Base-Backbone interact. energy: -3.206 local terms energy: -881.036958 where: bonds (distance) C4'-P energy: -153.287 bonds (distance) P-C4' energy: -160.321 flat angles C4'-P-C4' energy: -189.672 flat angles P-C4'-P energy: -136.090 tors. eta vs tors. theta energy: -241.667 Dist. restrs. and SS energy: 2.017 (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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2568.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.533392 (E_RNA) where: Base-Base interactions energy: -1757.494 where: short stacking energy: -740.357 Base-Backbone interact. energy: -3.502 local terms energy: -815.537356 where: bonds (distance) C4'-P energy: -154.878 bonds (distance) P-C4' energy: -148.004 flat angles C4'-P-C4' energy: -179.917 flat angles P-C4'-P energy: -110.389 tors. eta vs tors. theta energy: -222.350 Dist. restrs. and SS energy: 7.542 (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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2475.245147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.245147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.085626 (E_RNA) where: Base-Base interactions energy: -1721.399 where: short stacking energy: -755.245 Base-Backbone interact. energy: -1.092 local terms energy: -757.594481 where: bonds (distance) C4'-P energy: -127.742 bonds (distance) P-C4' energy: -133.026 flat angles C4'-P-C4' energy: -178.176 flat angles P-C4'-P energy: -103.588 tors. eta vs tors. theta energy: -215.062 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2266.914594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.914594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.789757 (E_RNA) where: Base-Base interactions energy: -1491.336 where: short stacking energy: -606.076 Base-Backbone interact. energy: 1.941 local terms energy: -781.394871 where: bonds (distance) C4'-P energy: -153.853 bonds (distance) P-C4' energy: -153.587 flat angles C4'-P-C4' energy: -178.252 flat angles P-C4'-P energy: -119.443 tors. eta vs tors. theta energy: -176.261 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2249.274164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.274164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.236877 (E_RNA) where: Base-Base interactions energy: -1519.106 where: short stacking energy: -647.204 Base-Backbone interact. energy: -2.256 local terms energy: -734.874479 where: bonds (distance) C4'-P energy: -151.815 bonds (distance) P-C4' energy: -157.709 flat angles C4'-P-C4' energy: -154.926 flat angles P-C4'-P energy: -86.350 tors. eta vs tors. theta energy: -184.075 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2142.726119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.726119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.180604 (E_RNA) where: Base-Base interactions energy: -1485.189 where: short stacking energy: -602.223 Base-Backbone interact. energy: 2.320 local terms energy: -663.312305 where: bonds (distance) C4'-P energy: -108.758 bonds (distance) P-C4' energy: -145.506 flat angles C4'-P-C4' energy: -156.792 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -170.031 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1945.148792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.148792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.530440 (E_RNA) where: Base-Base interactions energy: -1313.347 where: short stacking energy: -540.759 Base-Backbone interact. energy: 0.368 local terms energy: -640.551061 where: bonds (distance) C4'-P energy: -124.857 bonds (distance) P-C4' energy: -157.558 flat angles C4'-P-C4' energy: -135.829 flat angles P-C4'-P energy: -87.212 tors. eta vs tors. theta energy: -135.094 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -3041.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.518134 (E_RNA) where: Base-Base interactions energy: -2096.186 where: short stacking energy: -880.507 Base-Backbone interact. energy: -1.747 local terms energy: -944.585301 where: bonds (distance) C4'-P energy: -174.872 bonds (distance) P-C4' energy: -166.343 flat angles C4'-P-C4' energy: -195.969 flat angles P-C4'-P energy: -139.108 tors. eta vs tors. theta energy: -268.293 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2922.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.237390 (E_RNA) where: Base-Base interactions energy: -1999.819 where: short stacking energy: -847.402 Base-Backbone interact. energy: -1.830 local terms energy: -926.588922 where: bonds (distance) C4'-P energy: -160.354 bonds (distance) P-C4' energy: -166.099 flat angles C4'-P-C4' energy: -203.375 flat angles P-C4'-P energy: -141.027 tors. eta vs tors. theta energy: -255.734 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2820.209538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.209538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.181546 (E_RNA) where: Base-Base interactions energy: -1929.816 where: short stacking energy: -846.618 Base-Backbone interact. energy: 2.304 local terms energy: -894.668851 where: bonds (distance) C4'-P energy: -165.256 bonds (distance) P-C4' energy: -153.257 flat angles C4'-P-C4' energy: -191.398 flat angles P-C4'-P energy: -122.372 tors. eta vs tors. theta energy: -262.386 Dist. restrs. and SS energy: 1.972 (S_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: 472 Temperature: 1.050000 Total energy: -2685.094211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.094211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.254572 (E_RNA) where: Base-Base interactions energy: -1828.177 where: short stacking energy: -767.465 Base-Backbone interact. energy: -4.142 local terms energy: -856.934657 where: bonds (distance) C4'-P energy: -149.548 bonds (distance) P-C4' energy: -158.430 flat angles C4'-P-C4' energy: -184.394 flat angles P-C4'-P energy: -128.831 tors. eta vs tors. theta energy: -235.731 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2570.294197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.294197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.096023 (E_RNA) where: Base-Base interactions energy: -1727.446 where: short stacking energy: -715.550 Base-Backbone interact. energy: -4.227 local terms energy: -845.422734 where: bonds (distance) C4'-P energy: -148.315 bonds (distance) P-C4' energy: -170.026 flat angles C4'-P-C4' energy: -183.314 flat angles P-C4'-P energy: -132.972 tors. eta vs tors. theta energy: -210.796 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2433.037639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.037639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.316190 (E_RNA) where: Base-Base interactions energy: -1679.573 where: short stacking energy: -697.997 Base-Backbone interact. energy: 5.484 local terms energy: -763.227893 where: bonds (distance) C4'-P energy: -147.039 bonds (distance) P-C4' energy: -145.330 flat angles C4'-P-C4' energy: -175.574 flat angles P-C4'-P energy: -92.504 tors. eta vs tors. theta energy: -202.781 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2296.676874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.676874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.713578 (E_RNA) where: Base-Base interactions energy: -1550.227 where: short stacking energy: -634.414 Base-Backbone interact. energy: -1.718 local terms energy: -748.768676 where: bonds (distance) C4'-P energy: -163.440 bonds (distance) P-C4' energy: -140.413 flat angles C4'-P-C4' energy: -152.851 flat angles P-C4'-P energy: -102.655 tors. eta vs tors. theta energy: -189.409 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2215.804295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.804295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.444238 (E_RNA) where: Base-Base interactions energy: -1523.890 where: short stacking energy: -615.706 Base-Backbone interact. energy: -2.661 local terms energy: -696.893859 where: bonds (distance) C4'-P energy: -128.389 bonds (distance) P-C4' energy: -144.284 flat angles C4'-P-C4' energy: -153.338 flat angles P-C4'-P energy: -99.375 tors. eta vs tors. theta energy: -171.508 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2150.072827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.072827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.088358 (E_RNA) where: Base-Base interactions energy: -1466.271 where: short stacking energy: -618.361 Base-Backbone interact. energy: -1.416 local terms energy: -686.401070 where: bonds (distance) C4'-P energy: -133.965 bonds (distance) P-C4' energy: -127.852 flat angles C4'-P-C4' energy: -152.856 flat angles P-C4'-P energy: -106.541 tors. eta vs tors. theta energy: -165.187 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -2015.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.139207 (E_RNA) where: Base-Base interactions energy: -1373.229 where: short stacking energy: -540.916 Base-Backbone interact. energy: 5.803 local terms energy: -652.713198 where: bonds (distance) C4'-P energy: -129.885 bonds (distance) P-C4' energy: -145.065 flat angles C4'-P-C4' energy: -140.576 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -155.140 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -3040.490486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.490486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.049575 (E_RNA) where: Base-Base interactions energy: -2124.426 where: short stacking energy: -921.753 Base-Backbone interact. energy: -1.524 local terms energy: -916.099863 where: bonds (distance) C4'-P energy: -163.043 bonds (distance) P-C4' energy: -167.313 flat angles C4'-P-C4' energy: -186.833 flat angles P-C4'-P energy: -137.423 tors. eta vs tors. theta energy: -261.487 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2934.460163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.886439 (E_RNA) where: Base-Base interactions energy: -2002.693 where: short stacking energy: -890.153 Base-Backbone interact. energy: -1.292 local terms energy: -934.901344 where: bonds (distance) C4'-P energy: -156.917 bonds (distance) P-C4' energy: -178.971 flat angles C4'-P-C4' energy: -198.440 flat angles P-C4'-P energy: -127.211 tors. eta vs tors. theta energy: -273.362 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2789.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.176937 (E_RNA) where: Base-Base interactions energy: -1929.666 where: short stacking energy: -826.436 Base-Backbone interact. energy: -4.073 local terms energy: -857.437725 where: bonds (distance) C4'-P energy: -142.534 bonds (distance) P-C4' energy: -157.588 flat angles C4'-P-C4' energy: -188.895 flat angles P-C4'-P energy: -117.770 tors. eta vs tors. theta energy: -250.650 Dist. restrs. and SS energy: 2.167 (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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2698.244603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.244603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.683303 (E_RNA) where: Base-Base interactions energy: -1849.174 where: short stacking energy: -808.400 Base-Backbone interact. energy: -2.131 local terms energy: -849.378035 where: bonds (distance) C4'-P energy: -160.701 bonds (distance) P-C4' energy: -156.580 flat angles C4'-P-C4' energy: -181.076 flat angles P-C4'-P energy: -113.284 tors. eta vs tors. theta energy: -237.738 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2527.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.007728 (E_RNA) where: Base-Base interactions energy: -1761.584 where: short stacking energy: -753.070 Base-Backbone interact. energy: 1.890 local terms energy: -780.314130 where: bonds (distance) C4'-P energy: -148.114 bonds (distance) P-C4' energy: -148.485 flat angles C4'-P-C4' energy: -167.559 flat angles P-C4'-P energy: -97.546 tors. eta vs tors. theta energy: -218.610 Dist. restrs. and SS energy: 13.001 (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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2406.305931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.305931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.921031 (E_RNA) where: Base-Base interactions energy: -1624.336 where: short stacking energy: -707.026 Base-Backbone interact. energy: -1.133 local terms energy: -786.452457 where: bonds (distance) C4'-P energy: -151.500 bonds (distance) P-C4' energy: -151.784 flat angles C4'-P-C4' energy: -170.428 flat angles P-C4'-P energy: -109.554 tors. eta vs tors. theta energy: -203.187 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2274.615699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.615699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.410010 (E_RNA) where: Base-Base interactions energy: -1529.256 where: short stacking energy: -666.794 Base-Backbone interact. energy: -1.801 local terms energy: -747.352559 where: bonds (distance) C4'-P energy: -137.415 bonds (distance) P-C4' energy: -155.039 flat angles C4'-P-C4' energy: -166.282 flat angles P-C4'-P energy: -101.572 tors. eta vs tors. theta energy: -187.045 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2219.535961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.535961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.398543 (E_RNA) where: Base-Base interactions energy: -1547.484 where: short stacking energy: -648.182 Base-Backbone interact. energy: -5.007 local terms energy: -673.908361 where: bonds (distance) C4'-P energy: -117.625 bonds (distance) P-C4' energy: -137.239 flat angles C4'-P-C4' energy: -164.690 flat angles P-C4'-P energy: -81.441 tors. eta vs tors. theta energy: -172.914 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2103.690256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.690256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.537192 (E_RNA) where: Base-Base interactions energy: -1462.263 where: short stacking energy: -618.306 Base-Backbone interact. energy: -1.885 local terms energy: -643.389055 where: bonds (distance) C4'-P energy: -119.393 bonds (distance) P-C4' energy: -123.946 flat angles C4'-P-C4' energy: -156.610 flat angles P-C4'-P energy: -81.041 tors. eta vs tors. theta energy: -162.400 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1975.574370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.871323 (E_RNA) where: Base-Base interactions energy: -1375.355 where: short stacking energy: -548.790 Base-Backbone interact. energy: 5.232 local terms energy: -617.748443 where: bonds (distance) C4'-P energy: -122.990 bonds (distance) P-C4' energy: -123.975 flat angles C4'-P-C4' energy: -153.154 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -135.298 Dist. restrs. and SS energy: 12.297 (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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -3091.834755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.834755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.095185 (E_RNA) where: Base-Base interactions energy: -2106.755 where: short stacking energy: -916.231 Base-Backbone interact. energy: -0.623 local terms energy: -986.716465 where: bonds (distance) C4'-P energy: -175.177 bonds (distance) P-C4' energy: -164.721 flat angles C4'-P-C4' energy: -211.001 flat angles P-C4'-P energy: -159.563 tors. eta vs tors. theta energy: -276.255 Dist. restrs. and SS energy: 2.260 (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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2907.055175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.055175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.391267 (E_RNA) where: Base-Base interactions energy: -1993.480 where: short stacking energy: -868.946 Base-Backbone interact. energy: -3.416 local terms energy: -914.495092 where: bonds (distance) C4'-P energy: -174.356 bonds (distance) P-C4' energy: -168.564 flat angles C4'-P-C4' energy: -183.753 flat angles P-C4'-P energy: -122.487 tors. eta vs tors. theta energy: -265.335 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2823.568643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.702335 (E_RNA) where: Base-Base interactions energy: -1932.356 where: short stacking energy: -839.036 Base-Backbone interact. energy: -3.287 local terms energy: -894.059944 where: bonds (distance) C4'-P energy: -155.550 bonds (distance) P-C4' energy: -166.818 flat angles C4'-P-C4' energy: -190.018 flat angles P-C4'-P energy: -126.645 tors. eta vs tors. theta energy: -255.030 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2687.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.156811 (E_RNA) where: Base-Base interactions energy: -1835.372 where: short stacking energy: -782.087 Base-Backbone interact. energy: -1.585 local terms energy: -855.200240 where: bonds (distance) C4'-P energy: -165.812 bonds (distance) P-C4' energy: -151.457 flat angles C4'-P-C4' energy: -194.990 flat angles P-C4'-P energy: -114.007 tors. eta vs tors. theta energy: -228.934 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2519.860105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.860105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.599261 (E_RNA) where: Base-Base interactions energy: -1707.215 where: short stacking energy: -735.110 Base-Backbone interact. energy: 1.979 local terms energy: -820.363390 where: bonds (distance) C4'-P energy: -149.266 bonds (distance) P-C4' energy: -157.156 flat angles C4'-P-C4' energy: -174.001 flat angles P-C4'-P energy: -120.786 tors. eta vs tors. theta energy: -219.153 Dist. restrs. and SS energy: 5.739 (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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2451.920382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.920382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.006026 (E_RNA) where: Base-Base interactions energy: -1689.512 where: short stacking energy: -760.047 Base-Backbone interact. energy: -1.331 local terms energy: -766.162668 where: bonds (distance) C4'-P energy: -144.164 bonds (distance) P-C4' energy: -173.606 flat angles C4'-P-C4' energy: -163.769 flat angles P-C4'-P energy: -83.260 tors. eta vs tors. theta energy: -201.364 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2266.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.964632 (E_RNA) where: Base-Base interactions energy: -1545.078 where: short stacking energy: -644.715 Base-Backbone interact. energy: 1.625 local terms energy: -725.511314 where: bonds (distance) C4'-P energy: -128.568 bonds (distance) P-C4' energy: -156.577 flat angles C4'-P-C4' energy: -159.679 flat angles P-C4'-P energy: -104.643 tors. eta vs tors. theta energy: -176.044 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2198.717017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.717017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.682715 (E_RNA) where: Base-Base interactions energy: -1506.519 where: short stacking energy: -621.040 Base-Backbone interact. energy: -0.290 local terms energy: -696.873939 where: bonds (distance) C4'-P energy: -117.359 bonds (distance) P-C4' energy: -141.466 flat angles C4'-P-C4' energy: -169.280 flat angles P-C4'-P energy: -89.037 tors. eta vs tors. theta energy: -179.733 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2105.861376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.861376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.999527 (E_RNA) where: Base-Base interactions energy: -1478.335 where: short stacking energy: -605.603 Base-Backbone interact. energy: 4.862 local terms energy: -635.526893 where: bonds (distance) C4'-P energy: -126.172 bonds (distance) P-C4' energy: -135.946 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -67.979 tors. eta vs tors. theta energy: -158.810 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1996.532996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.532996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.965735 (E_RNA) where: Base-Base interactions energy: -1361.716 where: short stacking energy: -572.181 Base-Backbone interact. energy: 2.408 local terms energy: -645.657758 where: bonds (distance) C4'-P energy: -138.534 bonds (distance) P-C4' energy: -118.940 flat angles C4'-P-C4' energy: -157.143 flat angles P-C4'-P energy: -82.320 tors. eta vs tors. theta energy: -148.721 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3052.486321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.486321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.232853 (E_RNA) where: Base-Base interactions energy: -2078.195 where: short stacking energy: -917.617 Base-Backbone interact. energy: 0.557 local terms energy: -977.595304 where: bonds (distance) C4'-P energy: -174.316 bonds (distance) P-C4' energy: -178.930 flat angles C4'-P-C4' energy: -211.033 flat angles P-C4'-P energy: -130.359 tors. eta vs tors. theta energy: -282.957 Dist. restrs. and SS energy: 2.747 (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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2888.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.089568 (E_RNA) where: Base-Base interactions energy: -1958.741 where: short stacking energy: -843.931 Base-Backbone interact. energy: -1.441 local terms energy: -932.907448 where: bonds (distance) C4'-P energy: -171.389 bonds (distance) P-C4' energy: -159.839 flat angles C4'-P-C4' energy: -197.736 flat angles P-C4'-P energy: -139.197 tors. eta vs tors. theta energy: -264.747 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2806.066012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.066012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.870042 (E_RNA) where: Base-Base interactions energy: -1933.485 where: short stacking energy: -843.691 Base-Backbone interact. energy: -1.187 local terms energy: -877.197804 where: bonds (distance) C4'-P energy: -153.996 bonds (distance) P-C4' energy: -166.140 flat angles C4'-P-C4' energy: -186.694 flat angles P-C4'-P energy: -113.606 tors. eta vs tors. theta energy: -256.762 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2668.814272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.814272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.449902 (E_RNA) where: Base-Base interactions energy: -1822.568 where: short stacking energy: -801.406 Base-Backbone interact. energy: -1.539 local terms energy: -849.343756 where: bonds (distance) C4'-P energy: -135.908 bonds (distance) P-C4' energy: -155.086 flat angles C4'-P-C4' energy: -189.164 flat angles P-C4'-P energy: -123.470 tors. eta vs tors. theta energy: -245.715 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2549.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.747051 (E_RNA) where: Base-Base interactions energy: -1761.125 where: short stacking energy: -736.891 Base-Backbone interact. energy: -0.797 local terms energy: -793.824844 where: bonds (distance) C4'-P energy: -152.574 bonds (distance) P-C4' energy: -155.231 flat angles C4'-P-C4' energy: -173.662 flat angles P-C4'-P energy: -108.405 tors. eta vs tors. theta energy: -203.953 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2365.996024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.996024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.129739 (E_RNA) where: Base-Base interactions energy: -1609.074 where: short stacking energy: -695.770 Base-Backbone interact. energy: 3.204 local terms energy: -764.259733 where: bonds (distance) C4'-P energy: -141.784 bonds (distance) P-C4' energy: -147.616 flat angles C4'-P-C4' energy: -177.787 flat angles P-C4'-P energy: -97.851 tors. eta vs tors. theta energy: -199.223 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2263.596239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.596239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.562584 (E_RNA) where: Base-Base interactions energy: -1550.330 where: short stacking energy: -657.103 Base-Backbone interact. energy: -0.914 local terms energy: -718.318146 where: bonds (distance) C4'-P energy: -135.893 bonds (distance) P-C4' energy: -152.115 flat angles C4'-P-C4' energy: -153.963 flat angles P-C4'-P energy: -93.034 tors. eta vs tors. theta energy: -183.313 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2185.933624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.933624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.843821 (E_RNA) where: Base-Base interactions energy: -1489.966 where: short stacking energy: -602.070 Base-Backbone interact. energy: 4.337 local terms energy: -705.215143 where: bonds (distance) C4'-P energy: -131.999 bonds (distance) P-C4' energy: -136.573 flat angles C4'-P-C4' energy: -172.885 flat angles P-C4'-P energy: -96.482 tors. eta vs tors. theta energy: -167.277 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2074.823873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.823873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.851385 (E_RNA) where: Base-Base interactions energy: -1440.947 where: short stacking energy: -580.239 Base-Backbone interact. energy: -1.444 local terms energy: -643.461223 where: bonds (distance) C4'-P energy: -128.347 bonds (distance) P-C4' energy: -150.777 flat angles C4'-P-C4' energy: -150.707 flat angles P-C4'-P energy: -70.938 tors. eta vs tors. theta energy: -142.692 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: 475 Temperature: 1.350000 Total energy: -1956.584713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.584713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.633131 (E_RNA) where: Base-Base interactions energy: -1319.138 where: short stacking energy: -535.985 Base-Backbone interact. energy: -2.390 local terms energy: -645.105011 where: bonds (distance) C4'-P energy: -131.334 bonds (distance) P-C4' energy: -117.068 flat angles C4'-P-C4' energy: -157.070 flat angles P-C4'-P energy: -94.946 tors. eta vs tors. theta energy: -144.687 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3021.656311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.656311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.651538 (E_RNA) where: Base-Base interactions energy: -2096.409 where: short stacking energy: -905.911 Base-Backbone interact. energy: 1.396 local terms energy: -928.638594 where: bonds (distance) C4'-P energy: -166.108 bonds (distance) P-C4' energy: -180.971 flat angles C4'-P-C4' energy: -192.466 flat angles P-C4'-P energy: -121.524 tors. eta vs tors. theta energy: -267.569 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2904.218066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.218066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.354574 (E_RNA) where: Base-Base interactions energy: -1988.964 where: short stacking energy: -856.450 Base-Backbone interact. energy: 5.105 local terms energy: -925.495302 where: bonds (distance) C4'-P energy: -177.406 bonds (distance) P-C4' energy: -174.705 flat angles C4'-P-C4' energy: -198.595 flat angles P-C4'-P energy: -124.462 tors. eta vs tors. theta energy: -250.328 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2753.744382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.744382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.637727 (E_RNA) where: Base-Base interactions energy: -1932.665 where: short stacking energy: -826.056 Base-Backbone interact. energy: 1.063 local terms energy: -830.035702 where: bonds (distance) C4'-P energy: -142.205 bonds (distance) P-C4' energy: -160.256 flat angles C4'-P-C4' energy: -190.939 flat angles P-C4'-P energy: -101.596 tors. eta vs tors. theta energy: -235.039 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2661.887457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.887457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.536762 (E_RNA) where: Base-Base interactions energy: -1808.177 where: short stacking energy: -787.147 Base-Backbone interact. energy: -1.517 local terms energy: -855.842763 where: bonds (distance) C4'-P energy: -134.686 bonds (distance) P-C4' energy: -164.848 flat angles C4'-P-C4' energy: -185.558 flat angles P-C4'-P energy: -126.473 tors. eta vs tors. theta energy: -244.277 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2597.184480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.184480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.826868 (E_RNA) where: Base-Base interactions energy: -1777.937 where: short stacking energy: -742.873 Base-Backbone interact. energy: -3.033 local terms energy: -823.856759 where: bonds (distance) C4'-P energy: -140.947 bonds (distance) P-C4' energy: -146.892 flat angles C4'-P-C4' energy: -164.160 flat angles P-C4'-P energy: -124.188 tors. eta vs tors. theta energy: -247.670 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2400.918321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.391838 (E_RNA) where: Base-Base interactions energy: -1649.841 where: short stacking energy: -685.758 Base-Backbone interact. energy: -0.788 local terms energy: -754.762973 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -151.776 flat angles C4'-P-C4' energy: -174.277 flat angles P-C4'-P energy: -101.381 tors. eta vs tors. theta energy: -197.467 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2290.128241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.128241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.521543 (E_RNA) where: Base-Base interactions energy: -1569.294 where: short stacking energy: -633.569 Base-Backbone interact. energy: -1.373 local terms energy: -721.854537 where: bonds (distance) C4'-P energy: -132.315 bonds (distance) P-C4' energy: -134.808 flat angles C4'-P-C4' energy: -174.581 flat angles P-C4'-P energy: -112.942 tors. eta vs tors. theta energy: -167.208 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2138.802564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.802564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.866103 (E_RNA) where: Base-Base interactions energy: -1457.907 where: short stacking energy: -596.083 Base-Backbone interact. energy: 2.319 local terms energy: -693.277640 where: bonds (distance) C4'-P energy: -143.847 bonds (distance) P-C4' energy: -148.461 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -82.814 tors. eta vs tors. theta energy: -155.681 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2078.660384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.660384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.013443 (E_RNA) where: Base-Base interactions energy: -1388.577 where: short stacking energy: -584.846 Base-Backbone interact. energy: 0.620 local terms energy: -695.056071 where: bonds (distance) C4'-P energy: -145.621 bonds (distance) P-C4' energy: -153.922 flat angles C4'-P-C4' energy: -143.844 flat angles P-C4'-P energy: -88.765 tors. eta vs tors. theta energy: -162.904 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1926.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.763180 (E_RNA) where: Base-Base interactions energy: -1341.347 where: short stacking energy: -540.539 Base-Backbone interact. energy: 0.770 local terms energy: -598.185961 where: bonds (distance) C4'-P energy: -121.927 bonds (distance) P-C4' energy: -126.289 flat angles C4'-P-C4' energy: -142.242 flat angles P-C4'-P energy: -69.094 tors. eta vs tors. theta energy: -138.634 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3033.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.336375 (E_RNA) where: Base-Base interactions energy: -2100.794 where: short stacking energy: -895.918 Base-Backbone interact. energy: -2.090 local terms energy: -933.452557 where: bonds (distance) C4'-P energy: -164.558 bonds (distance) P-C4' energy: -177.797 flat angles C4'-P-C4' energy: -203.828 flat angles P-C4'-P energy: -123.381 tors. eta vs tors. theta energy: -263.889 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2925.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.485183 (E_RNA) where: Base-Base interactions energy: -2013.801 where: short stacking energy: -873.322 Base-Backbone interact. energy: -0.755 local terms energy: -916.928256 where: bonds (distance) C4'-P energy: -145.373 bonds (distance) P-C4' energy: -181.349 flat angles C4'-P-C4' energy: -198.468 flat angles P-C4'-P energy: -122.949 tors. eta vs tors. theta energy: -268.789 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2762.407742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.407742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.860823 (E_RNA) where: Base-Base interactions energy: -1908.319 where: short stacking energy: -843.827 Base-Backbone interact. energy: -2.566 local terms energy: -857.975684 where: bonds (distance) C4'-P energy: -154.380 bonds (distance) P-C4' energy: -157.725 flat angles C4'-P-C4' energy: -175.924 flat angles P-C4'-P energy: -127.139 tors. eta vs tors. theta energy: -242.809 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2709.465380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.465380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.546519 (E_RNA) where: Base-Base interactions energy: -1843.422 where: short stacking energy: -791.550 Base-Backbone interact. energy: -1.983 local terms energy: -867.140946 where: bonds (distance) C4'-P energy: -167.003 bonds (distance) P-C4' energy: -157.598 flat angles C4'-P-C4' energy: -183.244 flat angles P-C4'-P energy: -116.467 tors. eta vs tors. theta energy: -242.828 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2583.671195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.671195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.158542 (E_RNA) where: Base-Base interactions energy: -1776.148 where: short stacking energy: -770.372 Base-Backbone interact. energy: -0.385 local terms energy: -814.625550 where: bonds (distance) C4'-P energy: -160.447 bonds (distance) P-C4' energy: -146.761 flat angles C4'-P-C4' energy: -167.576 flat angles P-C4'-P energy: -105.665 tors. eta vs tors. theta energy: -234.177 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2327.461081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.461081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.196390 (E_RNA) where: Base-Base interactions energy: -1546.228 where: short stacking energy: -649.847 Base-Backbone interact. energy: 3.502 local terms energy: -787.470254 where: bonds (distance) C4'-P energy: -155.206 bonds (distance) P-C4' energy: -157.886 flat angles C4'-P-C4' energy: -177.452 flat angles P-C4'-P energy: -125.112 tors. eta vs tors. theta energy: -171.815 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2336.842634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.842634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.630179 (E_RNA) where: Base-Base interactions energy: -1596.571 where: short stacking energy: -675.477 Base-Backbone interact. energy: -1.404 local terms energy: -745.655494 where: bonds (distance) C4'-P energy: -145.910 bonds (distance) P-C4' energy: -153.826 flat angles C4'-P-C4' energy: -163.056 flat angles P-C4'-P energy: -100.119 tors. eta vs tors. theta energy: -182.744 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2148.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.539390 (E_RNA) where: Base-Base interactions energy: -1472.479 where: short stacking energy: -653.656 Base-Backbone interact. energy: -0.044 local terms energy: -687.016298 where: bonds (distance) C4'-P energy: -141.781 bonds (distance) P-C4' energy: -141.737 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -93.548 tors. eta vs tors. theta energy: -164.762 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2086.782818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.782818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.153710 (E_RNA) where: Base-Base interactions energy: -1438.639 where: short stacking energy: -583.511 Base-Backbone interact. energy: -4.550 local terms energy: -649.964593 where: bonds (distance) C4'-P energy: -122.874 bonds (distance) P-C4' energy: -156.687 flat angles C4'-P-C4' energy: -142.880 flat angles P-C4'-P energy: -84.001 tors. eta vs tors. theta energy: -143.523 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1913.999705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.999705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.141851 (E_RNA) where: Base-Base interactions energy: -1353.810 where: short stacking energy: -555.938 Base-Backbone interact. energy: 3.409 local terms energy: -573.740868 where: bonds (distance) C4'-P energy: -129.589 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -67.364 tors. eta vs tors. theta energy: -131.509 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3047.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.201336 (E_RNA) where: Base-Base interactions energy: -2121.821 where: short stacking energy: -932.946 Base-Backbone interact. energy: 1.486 local terms energy: -928.866168 where: bonds (distance) C4'-P energy: -155.410 bonds (distance) P-C4' energy: -163.965 flat angles C4'-P-C4' energy: -201.842 flat angles P-C4'-P energy: -142.759 tors. eta vs tors. theta energy: -264.890 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2935.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.555240 (E_RNA) where: Base-Base interactions energy: -2008.477 where: short stacking energy: -871.881 Base-Backbone interact. energy: -2.721 local terms energy: -930.356832 where: bonds (distance) C4'-P energy: -170.435 bonds (distance) P-C4' energy: -175.790 flat angles C4'-P-C4' energy: -193.006 flat angles P-C4'-P energy: -124.140 tors. eta vs tors. theta energy: -266.985 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2758.996103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.996103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.524066 (E_RNA) where: Base-Base interactions energy: -1917.102 where: short stacking energy: -835.982 Base-Backbone interact. energy: -1.956 local terms energy: -847.466505 where: bonds (distance) C4'-P energy: -140.519 bonds (distance) P-C4' energy: -172.183 flat angles C4'-P-C4' energy: -193.660 flat angles P-C4'-P energy: -97.147 tors. eta vs tors. theta energy: -243.958 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2719.180311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.180311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.474468 (E_RNA) where: Base-Base interactions energy: -1852.649 where: short stacking energy: -828.833 Base-Backbone interact. energy: -1.346 local terms energy: -869.479415 where: bonds (distance) C4'-P energy: -168.859 bonds (distance) P-C4' energy: -149.426 flat angles C4'-P-C4' energy: -186.330 flat angles P-C4'-P energy: -109.949 tors. eta vs tors. theta energy: -254.916 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2559.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.606807 (E_RNA) where: Base-Base interactions energy: -1788.268 where: short stacking energy: -761.393 Base-Backbone interact. energy: -0.890 local terms energy: -777.448720 where: bonds (distance) C4'-P energy: -143.590 bonds (distance) P-C4' energy: -142.067 flat angles C4'-P-C4' energy: -158.661 flat angles P-C4'-P energy: -112.541 tors. eta vs tors. theta energy: -220.589 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2370.960408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.960408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.136369 (E_RNA) where: Base-Base interactions energy: -1645.804 where: short stacking energy: -701.418 Base-Backbone interact. energy: 2.424 local terms energy: -730.756137 where: bonds (distance) C4'-P energy: -140.748 bonds (distance) P-C4' energy: -142.402 flat angles C4'-P-C4' energy: -158.088 flat angles P-C4'-P energy: -100.809 tors. eta vs tors. theta energy: -188.710 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2331.825538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.825538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.498269 (E_RNA) where: Base-Base interactions energy: -1594.881 where: short stacking energy: -662.162 Base-Backbone interact. energy: 0.127 local terms energy: -743.745106 where: bonds (distance) C4'-P energy: -164.458 bonds (distance) P-C4' energy: -133.456 flat angles C4'-P-C4' energy: -153.678 flat angles P-C4'-P energy: -103.801 tors. eta vs tors. theta energy: -188.353 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2162.939876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.939876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.623026 (E_RNA) where: Base-Base interactions energy: -1471.886 where: short stacking energy: -634.160 Base-Backbone interact. energy: -4.346 local terms energy: -695.391313 where: bonds (distance) C4'-P energy: -130.269 bonds (distance) P-C4' energy: -138.054 flat angles C4'-P-C4' energy: -154.484 flat angles P-C4'-P energy: -102.094 tors. eta vs tors. theta energy: -170.490 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2069.325999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.325999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.242309 (E_RNA) where: Base-Base interactions energy: -1443.361 where: short stacking energy: -577.958 Base-Backbone interact. energy: 4.824 local terms energy: -633.705527 where: bonds (distance) C4'-P energy: -125.152 bonds (distance) P-C4' energy: -121.926 flat angles C4'-P-C4' energy: -146.041 flat angles P-C4'-P energy: -97.445 tors. eta vs tors. theta energy: -143.141 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1949.319462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.319462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.205062 (E_RNA) where: Base-Base interactions energy: -1372.089 where: short stacking energy: -569.939 Base-Backbone interact. energy: 3.586 local terms energy: -590.701751 where: bonds (distance) C4'-P energy: -95.673 bonds (distance) P-C4' energy: -143.936 flat angles C4'-P-C4' energy: -141.223 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -142.593 Dist. restrs. and SS energy: 9.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3034.789452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.789452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.300448 (E_RNA) where: Base-Base interactions energy: -2087.498 where: short stacking energy: -899.028 Base-Backbone interact. energy: 0.292 local terms energy: -950.094494 where: bonds (distance) C4'-P energy: -190.074 bonds (distance) P-C4' energy: -155.045 flat angles C4'-P-C4' energy: -201.365 flat angles P-C4'-P energy: -135.057 tors. eta vs tors. theta energy: -268.554 Dist. restrs. and SS energy: 2.511 (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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2904.843084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.843084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.587093 (E_RNA) where: Base-Base interactions energy: -1969.064 where: short stacking energy: -859.162 Base-Backbone interact. energy: -0.335 local terms energy: -941.188433 where: bonds (distance) C4'-P energy: -178.835 bonds (distance) P-C4' energy: -170.608 flat angles C4'-P-C4' energy: -190.864 flat angles P-C4'-P energy: -131.535 tors. eta vs tors. theta energy: -269.347 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2761.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.763405 (E_RNA) where: Base-Base interactions energy: -1902.501 where: short stacking energy: -803.882 Base-Backbone interact. energy: 0.099 local terms energy: -868.361444 where: bonds (distance) C4'-P energy: -165.136 bonds (distance) P-C4' energy: -154.984 flat angles C4'-P-C4' energy: -189.679 flat angles P-C4'-P energy: -128.217 tors. eta vs tors. theta energy: -230.346 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2693.131856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.939061 (E_RNA) where: Base-Base interactions energy: -1843.552 where: short stacking energy: -793.695 Base-Backbone interact. energy: -0.560 local terms energy: -853.826624 where: bonds (distance) C4'-P energy: -145.040 bonds (distance) P-C4' energy: -160.530 flat angles C4'-P-C4' energy: -182.525 flat angles P-C4'-P energy: -119.781 tors. eta vs tors. theta energy: -245.951 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2510.291559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.291559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.683135 (E_RNA) where: Base-Base interactions energy: -1726.622 where: short stacking energy: -759.246 Base-Backbone interact. energy: -2.966 local terms energy: -788.094754 where: bonds (distance) C4'-P energy: -120.443 bonds (distance) P-C4' energy: -168.893 flat angles C4'-P-C4' energy: -175.533 flat angles P-C4'-P energy: -101.548 tors. eta vs tors. theta energy: -221.677 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2385.992982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.992982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.679922 (E_RNA) where: Base-Base interactions energy: -1635.951 where: short stacking energy: -675.924 Base-Backbone interact. energy: -1.099 local terms energy: -753.630308 where: bonds (distance) C4'-P energy: -142.176 bonds (distance) P-C4' energy: -145.266 flat angles C4'-P-C4' energy: -167.034 flat angles P-C4'-P energy: -93.947 tors. eta vs tors. theta energy: -205.207 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2394.182022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.182022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.002179 (E_RNA) where: Base-Base interactions energy: -1664.033 where: short stacking energy: -700.154 Base-Backbone interact. energy: -0.677 local terms energy: -738.292428 where: bonds (distance) C4'-P energy: -119.276 bonds (distance) P-C4' energy: -145.828 flat angles C4'-P-C4' energy: -166.873 flat angles P-C4'-P energy: -107.226 tors. eta vs tors. theta energy: -199.089 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2084.772259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.772259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.955116 (E_RNA) where: Base-Base interactions energy: -1395.188 where: short stacking energy: -585.740 Base-Backbone interact. energy: 2.804 local terms energy: -696.571245 where: bonds (distance) C4'-P energy: -135.613 bonds (distance) P-C4' energy: -155.415 flat angles C4'-P-C4' energy: -158.391 flat angles P-C4'-P energy: -95.813 tors. eta vs tors. theta energy: -151.340 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2102.366152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.366152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.027524 (E_RNA) where: Base-Base interactions energy: -1401.435 where: short stacking energy: -561.279 Base-Backbone interact. energy: 3.130 local terms energy: -707.722385 where: bonds (distance) C4'-P energy: -138.700 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -172.818 flat angles P-C4'-P energy: -104.186 tors. eta vs tors. theta energy: -143.903 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1962.422325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.422325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.165036 (E_RNA) where: Base-Base interactions energy: -1359.427 where: short stacking energy: -552.893 Base-Backbone interact. energy: 2.997 local terms energy: -616.735332 where: bonds (distance) C4'-P energy: -119.101 bonds (distance) P-C4' energy: -132.548 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -127.322 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3041.099376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.099376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.601509 (E_RNA) where: Base-Base interactions energy: -2105.954 where: short stacking energy: -890.141 Base-Backbone interact. energy: 0.429 local terms energy: -939.076861 where: bonds (distance) C4'-P energy: -171.305 bonds (distance) P-C4' energy: -175.217 flat angles C4'-P-C4' energy: -196.871 flat angles P-C4'-P energy: -134.432 tors. eta vs tors. theta energy: -261.252 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2944.242583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.242583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.535303 (E_RNA) where: Base-Base interactions energy: -2045.812 where: short stacking energy: -882.934 Base-Backbone interact. energy: -2.202 local terms energy: -902.521165 where: bonds (distance) C4'-P energy: -169.618 bonds (distance) P-C4' energy: -163.775 flat angles C4'-P-C4' energy: -191.801 flat angles P-C4'-P energy: -122.756 tors. eta vs tors. theta energy: -254.571 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2741.926879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.926879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.792732 (E_RNA) where: Base-Base interactions energy: -1883.824 where: short stacking energy: -833.336 Base-Backbone interact. energy: 1.262 local terms energy: -862.231112 where: bonds (distance) C4'-P energy: -163.199 bonds (distance) P-C4' energy: -138.594 flat angles C4'-P-C4' energy: -198.270 flat angles P-C4'-P energy: -121.913 tors. eta vs tors. theta energy: -240.254 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2699.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.701805 (E_RNA) where: Base-Base interactions energy: -1855.675 where: short stacking energy: -827.086 Base-Backbone interact. energy: -1.657 local terms energy: -852.369024 where: bonds (distance) C4'-P energy: -152.154 bonds (distance) P-C4' energy: -161.630 flat angles C4'-P-C4' energy: -172.424 flat angles P-C4'-P energy: -116.053 tors. eta vs tors. theta energy: -250.108 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2497.625717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.625717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.530671 (E_RNA) where: Base-Base interactions energy: -1699.388 where: short stacking energy: -702.588 Base-Backbone interact. energy: -3.530 local terms energy: -802.612660 where: bonds (distance) C4'-P energy: -156.154 bonds (distance) P-C4' energy: -154.789 flat angles C4'-P-C4' energy: -168.074 flat angles P-C4'-P energy: -111.242 tors. eta vs tors. theta energy: -212.352 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2332.744695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.744695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.472519 (E_RNA) where: Base-Base interactions energy: -1586.445 where: short stacking energy: -666.364 Base-Backbone interact. energy: -4.764 local terms energy: -744.263681 where: bonds (distance) C4'-P energy: -122.028 bonds (distance) P-C4' energy: -153.971 flat angles C4'-P-C4' energy: -168.133 flat angles P-C4'-P energy: -116.910 tors. eta vs tors. theta energy: -183.222 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2394.668454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.668454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.081429 (E_RNA) where: Base-Base interactions energy: -1669.904 where: short stacking energy: -700.679 Base-Backbone interact. energy: 1.151 local terms energy: -730.328336 where: bonds (distance) C4'-P energy: -133.116 bonds (distance) P-C4' energy: -143.169 flat angles C4'-P-C4' energy: -159.482 flat angles P-C4'-P energy: -96.614 tors. eta vs tors. theta energy: -197.948 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2081.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.186313 (E_RNA) where: Base-Base interactions energy: -1387.545 where: short stacking energy: -567.236 Base-Backbone interact. energy: -2.956 local terms energy: -698.685134 where: bonds (distance) C4'-P energy: -157.010 bonds (distance) P-C4' energy: -125.387 flat angles C4'-P-C4' energy: -149.270 flat angles P-C4'-P energy: -104.052 tors. eta vs tors. theta energy: -162.965 Dist. restrs. and SS energy: 7.518 (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: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2071.118984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.118984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.721415 (E_RNA) where: Base-Base interactions energy: -1422.578 where: short stacking energy: -578.025 Base-Backbone interact. energy: -1.441 local terms energy: -652.702844 where: bonds (distance) C4'-P energy: -139.425 bonds (distance) P-C4' energy: -131.174 flat angles C4'-P-C4' energy: -156.939 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -137.573 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1970.996739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.996739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.299132 (E_RNA) where: Base-Base interactions energy: -1349.519 where: short stacking energy: -534.485 Base-Backbone interact. energy: 4.444 local terms energy: -631.224083 where: bonds (distance) C4'-P energy: -115.560 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -146.473 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -139.240 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3029.702859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.702859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.264494 (E_RNA) where: Base-Base interactions energy: -2093.428 where: short stacking energy: -909.165 Base-Backbone interact. energy: -3.024 local terms energy: -936.812912 where: bonds (distance) C4'-P energy: -177.068 bonds (distance) P-C4' energy: -165.638 flat angles C4'-P-C4' energy: -192.422 flat angles P-C4'-P energy: -142.510 tors. eta vs tors. theta energy: -259.175 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2932.571510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.571510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.942407 (E_RNA) where: Base-Base interactions energy: -2021.045 where: short stacking energy: -870.288 Base-Backbone interact. energy: -2.174 local terms energy: -916.723389 where: bonds (distance) C4'-P energy: -159.566 bonds (distance) P-C4' energy: -164.357 flat angles C4'-P-C4' energy: -197.549 flat angles P-C4'-P energy: -120.830 tors. eta vs tors. theta energy: -274.422 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2736.667447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.667447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.875034 (E_RNA) where: Base-Base interactions energy: -1896.850 where: short stacking energy: -808.338 Base-Backbone interact. energy: -0.002 local terms energy: -845.023153 where: bonds (distance) C4'-P energy: -149.902 bonds (distance) P-C4' energy: -150.098 flat angles C4'-P-C4' energy: -191.573 flat angles P-C4'-P energy: -114.789 tors. eta vs tors. theta energy: -238.661 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2760.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.991608 (E_RNA) where: Base-Base interactions energy: -1864.019 where: short stacking energy: -833.521 Base-Backbone interact. energy: -1.706 local terms energy: -902.266632 where: bonds (distance) C4'-P energy: -171.333 bonds (distance) P-C4' energy: -167.035 flat angles C4'-P-C4' energy: -189.568 flat angles P-C4'-P energy: -125.679 tors. eta vs tors. theta energy: -248.652 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: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2501.153859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.153859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.749432 (E_RNA) where: Base-Base interactions energy: -1688.620 where: short stacking energy: -705.278 Base-Backbone interact. energy: 3.495 local terms energy: -828.624946 where: bonds (distance) C4'-P energy: -155.624 bonds (distance) P-C4' energy: -161.912 flat angles C4'-P-C4' energy: -185.212 flat angles P-C4'-P energy: -107.279 tors. eta vs tors. theta energy: -218.597 Dist. restrs. and SS energy: 12.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2460.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.170261 (E_RNA) where: Base-Base interactions energy: -1688.822 where: short stacking energy: -710.853 Base-Backbone interact. energy: -1.810 local terms energy: -776.538255 where: bonds (distance) C4'-P energy: -144.649 bonds (distance) P-C4' energy: -151.767 flat angles C4'-P-C4' energy: -151.602 flat angles P-C4'-P energy: -117.036 tors. eta vs tors. theta energy: -211.485 Dist. restrs. and SS energy: 6.925 (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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2310.383725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.383725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.974891 (E_RNA) where: Base-Base interactions energy: -1596.370 where: short stacking energy: -684.783 Base-Backbone interact. energy: 0.640 local terms energy: -719.244861 where: bonds (distance) C4'-P energy: -149.827 bonds (distance) P-C4' energy: -133.026 flat angles C4'-P-C4' energy: -169.005 flat angles P-C4'-P energy: -84.783 tors. eta vs tors. theta energy: -182.604 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2103.391294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.391294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.939337 (E_RNA) where: Base-Base interactions energy: -1453.523 where: short stacking energy: -580.240 Base-Backbone interact. energy: -1.555 local terms energy: -652.861394 where: bonds (distance) C4'-P energy: -126.693 bonds (distance) P-C4' energy: -130.560 flat angles C4'-P-C4' energy: -152.094 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -141.013 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2009.180003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.180003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.100062 (E_RNA) where: Base-Base interactions energy: -1364.879 where: short stacking energy: -550.674 Base-Backbone interact. energy: -2.918 local terms energy: -651.303338 where: bonds (distance) C4'-P energy: -135.033 bonds (distance) P-C4' energy: -135.847 flat angles C4'-P-C4' energy: -148.720 flat angles P-C4'-P energy: -102.935 tors. eta vs tors. theta energy: -128.768 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1939.319756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.319756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.659259 (E_RNA) where: Base-Base interactions energy: -1337.066 where: short stacking energy: -558.233 Base-Backbone interact. energy: 1.897 local terms energy: -615.490498 where: bonds (distance) C4'-P energy: -136.443 bonds (distance) P-C4' energy: -135.511 flat angles C4'-P-C4' energy: -147.589 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -141.276 Dist. restrs. and SS energy: 11.340 (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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -3043.320352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.320352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.288473 (E_RNA) where: Base-Base interactions energy: -2120.938 where: short stacking energy: -896.199 Base-Backbone interact. energy: 1.112 local terms energy: -926.462758 where: bonds (distance) C4'-P energy: -147.622 bonds (distance) P-C4' energy: -175.402 flat angles C4'-P-C4' energy: -197.686 flat angles P-C4'-P energy: -136.833 tors. eta vs tors. theta energy: -268.920 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2944.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.384326 (E_RNA) where: Base-Base interactions energy: -2026.349 where: short stacking energy: -878.575 Base-Backbone interact. energy: -2.030 local terms energy: -924.004442 where: bonds (distance) C4'-P energy: -155.134 bonds (distance) P-C4' energy: -172.634 flat angles C4'-P-C4' energy: -200.563 flat angles P-C4'-P energy: -125.752 tors. eta vs tors. theta energy: -269.921 Dist. restrs. and SS energy: 7.642 (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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2778.503358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.503358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.408519 (E_RNA) where: Base-Base interactions energy: -1898.169 where: short stacking energy: -814.087 Base-Backbone interact. energy: -2.447 local terms energy: -882.792273 where: bonds (distance) C4'-P energy: -154.049 bonds (distance) P-C4' energy: -166.128 flat angles C4'-P-C4' energy: -190.302 flat angles P-C4'-P energy: -135.395 tors. eta vs tors. theta energy: -236.918 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2725.013340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.013340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.871456 (E_RNA) where: Base-Base interactions energy: -1828.108 where: short stacking energy: -790.151 Base-Backbone interact. energy: -5.302 local terms energy: -896.461691 where: bonds (distance) C4'-P energy: -166.287 bonds (distance) P-C4' energy: -162.001 flat angles C4'-P-C4' energy: -190.351 flat angles P-C4'-P energy: -129.762 tors. eta vs tors. theta energy: -248.061 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2558.985074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.985074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.371801 (E_RNA) where: Base-Base interactions energy: -1761.664 where: short stacking energy: -749.791 Base-Backbone interact. energy: 2.207 local terms energy: -805.914776 where: bonds (distance) C4'-P energy: -153.792 bonds (distance) P-C4' energy: -130.652 flat angles C4'-P-C4' energy: -191.117 flat angles P-C4'-P energy: -100.423 tors. eta vs tors. theta energy: -229.931 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2467.614590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.637202 (E_RNA) where: Base-Base interactions energy: -1678.805 where: short stacking energy: -731.074 Base-Backbone interact. energy: -2.624 local terms energy: -792.207838 where: bonds (distance) C4'-P energy: -138.550 bonds (distance) P-C4' energy: -149.723 flat angles C4'-P-C4' energy: -177.578 flat angles P-C4'-P energy: -106.299 tors. eta vs tors. theta energy: -220.059 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2305.238767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.238767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.814922 (E_RNA) where: Base-Base interactions energy: -1571.710 where: short stacking energy: -660.744 Base-Backbone interact. energy: -4.645 local terms energy: -732.459878 where: bonds (distance) C4'-P energy: -142.508 bonds (distance) P-C4' energy: -123.362 flat angles C4'-P-C4' energy: -159.921 flat angles P-C4'-P energy: -115.922 tors. eta vs tors. theta energy: -190.747 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2163.420971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.420971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.541668 (E_RNA) where: Base-Base interactions energy: -1438.913 where: short stacking energy: -589.076 Base-Backbone interact. energy: -3.501 local terms energy: -732.127483 where: bonds (distance) C4'-P energy: -143.781 bonds (distance) P-C4' energy: -156.867 flat angles C4'-P-C4' energy: -156.459 flat angles P-C4'-P energy: -102.290 tors. eta vs tors. theta energy: -172.731 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1983.975878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.975878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.418170 (E_RNA) where: Base-Base interactions energy: -1391.893 where: short stacking energy: -571.592 Base-Backbone interact. energy: -4.962 local terms energy: -601.563824 where: bonds (distance) C4'-P energy: -122.854 bonds (distance) P-C4' energy: -124.091 flat angles C4'-P-C4' energy: -155.528 flat angles P-C4'-P energy: -76.373 tors. eta vs tors. theta energy: -122.717 Dist. restrs. and SS energy: 14.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1953.922743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.922743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.619561 (E_RNA) where: Base-Base interactions energy: -1341.661 where: short stacking energy: -547.387 Base-Backbone interact. energy: 0.808 local terms energy: -617.766467 where: bonds (distance) C4'-P energy: -118.180 bonds (distance) P-C4' energy: -144.759 flat angles C4'-P-C4' energy: -148.507 flat angles P-C4'-P energy: -74.886 tors. eta vs tors. theta energy: -131.434 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3046.070158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.070158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.365575 (E_RNA) where: Base-Base interactions energy: -2105.476 where: short stacking energy: -910.362 Base-Backbone interact. energy: -2.220 local terms energy: -941.669876 where: bonds (distance) C4'-P energy: -176.518 bonds (distance) P-C4' energy: -153.917 flat angles C4'-P-C4' energy: -198.775 flat angles P-C4'-P energy: -138.202 tors. eta vs tors. theta energy: -274.258 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2948.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.068962 (E_RNA) where: Base-Base interactions energy: -2032.503 where: short stacking energy: -874.815 Base-Backbone interact. energy: -2.406 local terms energy: -919.160174 where: bonds (distance) C4'-P energy: -171.131 bonds (distance) P-C4' energy: -164.352 flat angles C4'-P-C4' energy: -188.022 flat angles P-C4'-P energy: -127.021 tors. eta vs tors. theta energy: -268.634 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2717.041092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.041092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.423823 (E_RNA) where: Base-Base interactions energy: -1878.060 where: short stacking energy: -811.026 Base-Backbone interact. energy: -2.333 local terms energy: -844.030416 where: bonds (distance) C4'-P energy: -157.823 bonds (distance) P-C4' energy: -148.128 flat angles C4'-P-C4' energy: -172.744 flat angles P-C4'-P energy: -128.798 tors. eta vs tors. theta energy: -236.539 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2738.626382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.626382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.227641 (E_RNA) where: Base-Base interactions energy: -1866.636 where: short stacking energy: -794.549 Base-Backbone interact. energy: -3.689 local terms energy: -870.902498 where: bonds (distance) C4'-P energy: -149.430 bonds (distance) P-C4' energy: -161.177 flat angles C4'-P-C4' energy: -195.359 flat angles P-C4'-P energy: -120.221 tors. eta vs tors. theta energy: -244.716 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2550.843082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.843082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.499636 (E_RNA) where: Base-Base interactions energy: -1773.353 where: short stacking energy: -744.624 Base-Backbone interact. energy: -0.334 local terms energy: -782.812866 where: bonds (distance) C4'-P energy: -154.527 bonds (distance) P-C4' energy: -134.974 flat angles C4'-P-C4' energy: -182.935 flat angles P-C4'-P energy: -108.824 tors. eta vs tors. theta energy: -201.553 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2385.922631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.922631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.087401 (E_RNA) where: Base-Base interactions energy: -1619.271 where: short stacking energy: -672.286 Base-Backbone interact. energy: -3.477 local terms energy: -773.339748 where: bonds (distance) C4'-P energy: -141.820 bonds (distance) P-C4' energy: -157.895 flat angles C4'-P-C4' energy: -171.763 flat angles P-C4'-P energy: -107.569 tors. eta vs tors. theta energy: -194.293 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2203.906540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.906540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.431087 (E_RNA) where: Base-Base interactions energy: -1502.637 where: short stacking energy: -628.062 Base-Backbone interact. energy: -1.914 local terms energy: -717.880455 where: bonds (distance) C4'-P energy: -144.172 bonds (distance) P-C4' energy: -128.436 flat angles C4'-P-C4' energy: -153.012 flat angles P-C4'-P energy: -113.018 tors. eta vs tors. theta energy: -179.244 Dist. restrs. and SS energy: 18.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2143.073503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.073503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.590277 (E_RNA) where: Base-Base interactions energy: -1464.515 where: short stacking energy: -623.158 Base-Backbone interact. energy: 2.416 local terms energy: -690.491639 where: bonds (distance) C4'-P energy: -124.860 bonds (distance) P-C4' energy: -142.990 flat angles C4'-P-C4' energy: -149.570 flat angles P-C4'-P energy: -105.520 tors. eta vs tors. theta energy: -167.552 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2000.742645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.742645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.732385 (E_RNA) where: Base-Base interactions energy: -1402.579 where: short stacking energy: -584.451 Base-Backbone interact. energy: 8.653 local terms energy: -618.806089 where: bonds (distance) C4'-P energy: -122.380 bonds (distance) P-C4' energy: -152.846 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -69.001 tors. eta vs tors. theta energy: -145.609 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1937.864537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.864537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.708805 (E_RNA) where: Base-Base interactions energy: -1327.692 where: short stacking energy: -558.196 Base-Backbone interact. energy: -5.347 local terms energy: -625.669979 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -129.584 flat angles C4'-P-C4' energy: -139.226 flat angles P-C4'-P energy: -87.740 tors. eta vs tors. theta energy: -133.387 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3059.944399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.944399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.769616 (E_RNA) where: Base-Base interactions energy: -2116.945 where: short stacking energy: -901.628 Base-Backbone interact. energy: -1.327 local terms energy: -944.496988 where: bonds (distance) C4'-P energy: -168.947 bonds (distance) P-C4' energy: -179.530 flat angles C4'-P-C4' energy: -192.338 flat angles P-C4'-P energy: -132.033 tors. eta vs tors. theta energy: -271.649 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2937.153955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.153955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.708137 (E_RNA) where: Base-Base interactions energy: -2013.199 where: short stacking energy: -888.052 Base-Backbone interact. energy: -5.035 local terms energy: -923.473782 where: bonds (distance) C4'-P energy: -159.319 bonds (distance) P-C4' energy: -161.088 flat angles C4'-P-C4' energy: -198.577 flat angles P-C4'-P energy: -128.725 tors. eta vs tors. theta energy: -275.765 Dist. restrs. and SS energy: 4.554 (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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2770.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.699383 (E_RNA) where: Base-Base interactions energy: -1929.491 where: short stacking energy: -825.838 Base-Backbone interact. energy: -0.516 local terms energy: -845.692011 where: bonds (distance) C4'-P energy: -150.888 bonds (distance) P-C4' energy: -160.759 flat angles C4'-P-C4' energy: -180.994 flat angles P-C4'-P energy: -109.215 tors. eta vs tors. theta energy: -243.836 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2711.303641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.303641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.111476 (E_RNA) where: Base-Base interactions energy: -1853.461 where: short stacking energy: -826.535 Base-Backbone interact. energy: 1.485 local terms energy: -862.135314 where: bonds (distance) C4'-P energy: -166.508 bonds (distance) P-C4' energy: -147.225 flat angles C4'-P-C4' energy: -190.479 flat angles P-C4'-P energy: -115.825 tors. eta vs tors. theta energy: -242.098 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2610.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.229631 (E_RNA) where: Base-Base interactions energy: -1772.342 where: short stacking energy: -747.916 Base-Backbone interact. energy: -5.006 local terms energy: -838.881672 where: bonds (distance) C4'-P energy: -157.670 bonds (distance) P-C4' energy: -166.159 flat angles C4'-P-C4' energy: -173.745 flat angles P-C4'-P energy: -117.213 tors. eta vs tors. theta energy: -224.094 Dist. restrs. and SS energy: 5.729 (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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2393.436697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.436697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.603335 (E_RNA) where: Base-Base interactions energy: -1677.749 where: short stacking energy: -700.691 Base-Backbone interact. energy: 2.487 local terms energy: -723.341874 where: bonds (distance) C4'-P energy: -153.119 bonds (distance) P-C4' energy: -142.875 flat angles C4'-P-C4' energy: -159.504 flat angles P-C4'-P energy: -86.164 tors. eta vs tors. theta energy: -181.681 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2271.228751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.228751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.527288 (E_RNA) where: Base-Base interactions energy: -1577.491 where: short stacking energy: -689.476 Base-Backbone interact. energy: -2.347 local terms energy: -695.689229 where: bonds (distance) C4'-P energy: -125.443 bonds (distance) P-C4' energy: -128.356 flat angles C4'-P-C4' energy: -157.321 flat angles P-C4'-P energy: -93.395 tors. eta vs tors. theta energy: -191.174 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2148.449338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.449338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.141606 (E_RNA) where: Base-Base interactions energy: -1508.514 where: short stacking energy: -607.872 Base-Backbone interact. energy: -2.000 local terms energy: -641.627817 where: bonds (distance) C4'-P energy: -138.021 bonds (distance) P-C4' energy: -129.465 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -87.656 tors. eta vs tors. theta energy: -146.035 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2091.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.176481 (E_RNA) where: Base-Base interactions energy: -1476.223 where: short stacking energy: -605.955 Base-Backbone interact. energy: -0.291 local terms energy: -619.662118 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -131.036 flat angles C4'-P-C4' energy: -157.119 flat angles P-C4'-P energy: -68.276 tors. eta vs tors. theta energy: -156.638 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -2039.057150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.057150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.996279 (E_RNA) where: Base-Base interactions energy: -1424.008 where: short stacking energy: -596.265 Base-Backbone interact. energy: 0.172 local terms energy: -633.160042 where: bonds (distance) C4'-P energy: -134.207 bonds (distance) P-C4' energy: -120.389 flat angles C4'-P-C4' energy: -135.900 flat angles P-C4'-P energy: -100.814 tors. eta vs tors. theta energy: -141.850 Dist. restrs. and SS energy: 17.939 (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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3064.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.932796 (E_RNA) where: Base-Base interactions energy: -2100.380 where: short stacking energy: -878.861 Base-Backbone interact. energy: -1.653 local terms energy: -965.899758 where: bonds (distance) C4'-P energy: -181.629 bonds (distance) P-C4' energy: -180.455 flat angles C4'-P-C4' energy: -193.699 flat angles P-C4'-P energy: -139.212 tors. eta vs tors. theta energy: -270.905 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2935.150091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.150091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.920668 (E_RNA) where: Base-Base interactions energy: -2000.589 where: short stacking energy: -887.626 Base-Backbone interact. energy: -2.698 local terms energy: -940.633145 where: bonds (distance) C4'-P energy: -173.007 bonds (distance) P-C4' energy: -167.973 flat angles C4'-P-C4' energy: -194.393 flat angles P-C4'-P energy: -131.706 tors. eta vs tors. theta energy: -273.554 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2799.893966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.893966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.123715 (E_RNA) where: Base-Base interactions energy: -1891.935 where: short stacking energy: -840.654 Base-Backbone interact. energy: -1.858 local terms energy: -910.330536 where: bonds (distance) C4'-P energy: -164.661 bonds (distance) P-C4' energy: -169.950 flat angles C4'-P-C4' energy: -183.900 flat angles P-C4'-P energy: -138.993 tors. eta vs tors. theta energy: -252.826 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2733.861340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.861340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.361766 (E_RNA) where: Base-Base interactions energy: -1853.257 where: short stacking energy: -821.539 Base-Backbone interact. energy: -2.284 local terms energy: -881.820950 where: bonds (distance) C4'-P energy: -154.458 bonds (distance) P-C4' energy: -172.745 flat angles C4'-P-C4' energy: -189.591 flat angles P-C4'-P energy: -122.565 tors. eta vs tors. theta energy: -242.462 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2567.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.620175 (E_RNA) where: Base-Base interactions energy: -1743.233 where: short stacking energy: -739.811 Base-Backbone interact. energy: -5.263 local terms energy: -822.124651 where: bonds (distance) C4'-P energy: -147.834 bonds (distance) P-C4' energy: -166.363 flat angles C4'-P-C4' energy: -164.562 flat angles P-C4'-P energy: -117.814 tors. eta vs tors. theta energy: -225.551 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2430.914907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.914907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.450566 (E_RNA) where: Base-Base interactions energy: -1665.940 where: short stacking energy: -690.363 Base-Backbone interact. energy: -0.226 local terms energy: -771.284691 where: bonds (distance) C4'-P energy: -141.721 bonds (distance) P-C4' energy: -147.003 flat angles C4'-P-C4' energy: -172.010 flat angles P-C4'-P energy: -113.564 tors. eta vs tors. theta energy: -196.987 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2307.962952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.962952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.495094 (E_RNA) where: Base-Base interactions energy: -1581.192 where: short stacking energy: -675.382 Base-Backbone interact. energy: -0.056 local terms energy: -731.247126 where: bonds (distance) C4'-P energy: -143.615 bonds (distance) P-C4' energy: -143.565 flat angles C4'-P-C4' energy: -150.706 flat angles P-C4'-P energy: -95.898 tors. eta vs tors. theta energy: -197.462 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2104.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.973753 (E_RNA) where: Base-Base interactions energy: -1473.260 where: short stacking energy: -579.522 Base-Backbone interact. energy: -0.936 local terms energy: -639.778232 where: bonds (distance) C4'-P energy: -128.207 bonds (distance) P-C4' energy: -125.326 flat angles C4'-P-C4' energy: -152.800 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -138.714 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2058.842120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.842120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.198320 (E_RNA) where: Base-Base interactions energy: -1422.191 where: short stacking energy: -594.168 Base-Backbone interact. energy: -2.156 local terms energy: -640.851321 where: bonds (distance) C4'-P energy: -132.563 bonds (distance) P-C4' energy: -147.353 flat angles C4'-P-C4' energy: -124.859 flat angles P-C4'-P energy: -83.081 tors. eta vs tors. theta energy: -152.994 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1938.846063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.846063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.762034 (E_RNA) where: Base-Base interactions energy: -1281.299 where: short stacking energy: -535.832 Base-Backbone interact. energy: -1.597 local terms energy: -663.865568 where: bonds (distance) C4'-P energy: -146.262 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -149.339 flat angles P-C4'-P energy: -96.778 tors. eta vs tors. theta energy: -131.542 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3074.911314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.567714 (E_RNA) where: Base-Base interactions energy: -2109.597 where: short stacking energy: -904.726 Base-Backbone interact. energy: -1.240 local terms energy: -965.731059 where: bonds (distance) C4'-P energy: -179.000 bonds (distance) P-C4' energy: -169.405 flat angles C4'-P-C4' energy: -210.078 flat angles P-C4'-P energy: -134.833 tors. eta vs tors. theta energy: -272.415 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2909.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.231366 (E_RNA) where: Base-Base interactions energy: -2018.624 where: short stacking energy: -876.780 Base-Backbone interact. energy: 3.554 local terms energy: -907.161689 where: bonds (distance) C4'-P energy: -164.993 bonds (distance) P-C4' energy: -148.558 flat angles C4'-P-C4' energy: -203.699 flat angles P-C4'-P energy: -117.853 tors. eta vs tors. theta energy: -272.058 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2761.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.637603 (E_RNA) where: Base-Base interactions energy: -1875.675 where: short stacking energy: -818.317 Base-Backbone interact. energy: -3.137 local terms energy: -884.825872 where: bonds (distance) C4'-P energy: -148.912 bonds (distance) P-C4' energy: -165.056 flat angles C4'-P-C4' energy: -188.476 flat angles P-C4'-P energy: -138.196 tors. eta vs tors. theta energy: -244.187 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2678.561186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.696349 (E_RNA) where: Base-Base interactions energy: -1849.207 where: short stacking energy: -802.661 Base-Backbone interact. energy: -2.388 local terms energy: -829.101182 where: bonds (distance) C4'-P energy: -144.658 bonds (distance) P-C4' energy: -151.833 flat angles C4'-P-C4' energy: -186.351 flat angles P-C4'-P energy: -115.142 tors. eta vs tors. theta energy: -231.116 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2565.356271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.356271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.704500 (E_RNA) where: Base-Base interactions energy: -1733.481 where: short stacking energy: -761.887 Base-Backbone interact. energy: 1.635 local terms energy: -839.858881 where: bonds (distance) C4'-P energy: -165.291 bonds (distance) P-C4' energy: -171.461 flat angles C4'-P-C4' energy: -161.668 flat angles P-C4'-P energy: -102.961 tors. eta vs tors. theta energy: -238.477 Dist. restrs. and SS energy: 6.348 (S_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: 486 Temperature: 1.150000 Total energy: -2423.408298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.408298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.059957 (E_RNA) where: Base-Base interactions energy: -1659.902 where: short stacking energy: -700.822 Base-Backbone interact. energy: -2.583 local terms energy: -767.574622 where: bonds (distance) C4'-P energy: -138.565 bonds (distance) P-C4' energy: -151.304 flat angles C4'-P-C4' energy: -175.379 flat angles P-C4'-P energy: -101.851 tors. eta vs tors. theta energy: -200.476 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2313.514962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.514962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.534507 (E_RNA) where: Base-Base interactions energy: -1570.240 where: short stacking energy: -689.876 Base-Backbone interact. energy: -3.246 local terms energy: -747.048628 where: bonds (distance) C4'-P energy: -135.714 bonds (distance) P-C4' energy: -147.170 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -199.828 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2141.971544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.971544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.934812 (E_RNA) where: Base-Base interactions energy: -1456.023 where: short stacking energy: -595.848 Base-Backbone interact. energy: -4.888 local terms energy: -688.024072 where: bonds (distance) C4'-P energy: -147.592 bonds (distance) P-C4' energy: -135.461 flat angles C4'-P-C4' energy: -161.351 flat angles P-C4'-P energy: -93.917 tors. eta vs tors. theta energy: -149.703 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2056.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.987804 (E_RNA) where: Base-Base interactions energy: -1408.154 where: short stacking energy: -591.130 Base-Backbone interact. energy: -3.883 local terms energy: -665.950568 where: bonds (distance) C4'-P energy: -149.026 bonds (distance) P-C4' energy: -146.480 flat angles C4'-P-C4' energy: -144.886 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -134.364 Dist. restrs. and SS energy: 21.883 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -2002.141678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.141678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.873691 (E_RNA) where: Base-Base interactions energy: -1395.624 where: short stacking energy: -570.705 Base-Backbone interact. energy: -0.644 local terms energy: -614.605593 where: bonds (distance) C4'-P energy: -124.240 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -140.589 flat angles P-C4'-P energy: -73.896 tors. eta vs tors. theta energy: -154.395 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3063.915643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.915643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.865245 (E_RNA) where: Base-Base interactions energy: -2131.010 where: short stacking energy: -905.993 Base-Backbone interact. energy: -2.844 local terms energy: -933.011558 where: bonds (distance) C4'-P energy: -159.836 bonds (distance) P-C4' energy: -163.933 flat angles C4'-P-C4' energy: -203.420 flat angles P-C4'-P energy: -136.224 tors. eta vs tors. theta energy: -269.598 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2932.124358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.124358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.286507 (E_RNA) where: Base-Base interactions energy: -2027.426 where: short stacking energy: -882.769 Base-Backbone interact. energy: -0.890 local terms energy: -911.970470 where: bonds (distance) C4'-P energy: -149.437 bonds (distance) P-C4' energy: -174.473 flat angles C4'-P-C4' energy: -190.374 flat angles P-C4'-P energy: -132.824 tors. eta vs tors. theta energy: -264.861 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2760.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.312601 (E_RNA) where: Base-Base interactions energy: -1889.088 where: short stacking energy: -802.969 Base-Backbone interact. energy: 2.071 local terms energy: -875.296040 where: bonds (distance) C4'-P energy: -161.844 bonds (distance) P-C4' energy: -165.727 flat angles C4'-P-C4' energy: -186.680 flat angles P-C4'-P energy: -125.521 tors. eta vs tors. theta energy: -235.524 Dist. restrs. and SS energy: 1.557 (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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2684.205819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.785331 (E_RNA) where: Base-Base interactions energy: -1855.563 where: short stacking energy: -818.907 Base-Backbone interact. energy: -2.290 local terms energy: -829.932049 where: bonds (distance) C4'-P energy: -144.535 bonds (distance) P-C4' energy: -153.743 flat angles C4'-P-C4' energy: -171.486 flat angles P-C4'-P energy: -116.972 tors. eta vs tors. theta energy: -243.196 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2556.631287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.631287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.855025 (E_RNA) where: Base-Base interactions energy: -1726.463 where: short stacking energy: -732.096 Base-Backbone interact. energy: -2.854 local terms energy: -829.538144 where: bonds (distance) C4'-P energy: -164.270 bonds (distance) P-C4' energy: -153.677 flat angles C4'-P-C4' energy: -182.830 flat angles P-C4'-P energy: -110.755 tors. eta vs tors. theta energy: -218.006 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2424.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.514405 (E_RNA) where: Base-Base interactions energy: -1680.719 where: short stacking energy: -712.157 Base-Backbone interact. energy: 2.104 local terms energy: -752.899250 where: bonds (distance) C4'-P energy: -125.218 bonds (distance) P-C4' energy: -140.027 flat angles C4'-P-C4' energy: -174.698 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -208.702 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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2301.891558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.114258 (E_RNA) where: Base-Base interactions energy: -1544.107 where: short stacking energy: -670.742 Base-Backbone interact. energy: 0.752 local terms energy: -762.759046 where: bonds (distance) C4'-P energy: -149.321 bonds (distance) P-C4' energy: -137.569 flat angles C4'-P-C4' energy: -174.069 flat angles P-C4'-P energy: -105.023 tors. eta vs tors. theta energy: -196.776 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2197.364510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.364510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.241462 (E_RNA) where: Base-Base interactions energy: -1517.775 where: short stacking energy: -594.072 Base-Backbone interact. energy: -3.879 local terms energy: -679.587527 where: bonds (distance) C4'-P energy: -126.054 bonds (distance) P-C4' energy: -145.747 flat angles C4'-P-C4' energy: -151.478 flat angles P-C4'-P energy: -103.823 tors. eta vs tors. theta energy: -152.486 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2043.468165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.468165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.000659 (E_RNA) where: Base-Base interactions energy: -1400.737 where: short stacking energy: -564.352 Base-Backbone interact. energy: -2.335 local terms energy: -645.928622 where: bonds (distance) C4'-P energy: -129.829 bonds (distance) P-C4' energy: -140.679 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -92.085 tors. eta vs tors. theta energy: -139.719 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -2009.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.237064 (E_RNA) where: Base-Base interactions energy: -1397.466 where: short stacking energy: -561.231 Base-Backbone interact. energy: -0.586 local terms energy: -625.185431 where: bonds (distance) C4'-P energy: -116.705 bonds (distance) P-C4' energy: -139.051 flat angles C4'-P-C4' energy: -130.257 flat angles P-C4'-P energy: -88.716 tors. eta vs tors. theta energy: -150.458 Dist. restrs. and SS energy: 14.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3034.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.982334 (E_RNA) where: Base-Base interactions energy: -2108.930 where: short stacking energy: -885.181 Base-Backbone interact. energy: 9.405 local terms energy: -937.457272 where: bonds (distance) C4'-P energy: -158.464 bonds (distance) P-C4' energy: -170.982 flat angles C4'-P-C4' energy: -202.442 flat angles P-C4'-P energy: -139.611 tors. eta vs tors. theta energy: -265.960 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2924.039200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.039200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.203813 (E_RNA) where: Base-Base interactions energy: -2009.408 where: short stacking energy: -883.258 Base-Backbone interact. energy: -3.448 local terms energy: -919.348234 where: bonds (distance) C4'-P energy: -169.312 bonds (distance) P-C4' energy: -182.847 flat angles C4'-P-C4' energy: -178.551 flat angles P-C4'-P energy: -122.655 tors. eta vs tors. theta energy: -265.982 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2761.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.434077 (E_RNA) where: Base-Base interactions energy: -1891.868 where: short stacking energy: -831.009 Base-Backbone interact. energy: -3.087 local terms energy: -868.479072 where: bonds (distance) C4'-P energy: -158.150 bonds (distance) P-C4' energy: -173.012 flat angles C4'-P-C4' energy: -174.139 flat angles P-C4'-P energy: -130.422 tors. eta vs tors. theta energy: -232.755 Dist. restrs. and SS energy: 2.005 (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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2668.367091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.367091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.906692 (E_RNA) where: Base-Base interactions energy: -1820.707 where: short stacking energy: -796.338 Base-Backbone interact. energy: -2.113 local terms energy: -848.086920 where: bonds (distance) C4'-P energy: -151.213 bonds (distance) P-C4' energy: -161.906 flat angles C4'-P-C4' energy: -172.035 flat angles P-C4'-P energy: -113.679 tors. eta vs tors. theta energy: -249.254 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2536.664197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.664197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.271856 (E_RNA) where: Base-Base interactions energy: -1713.395 where: short stacking energy: -758.470 Base-Backbone interact. energy: -7.927 local terms energy: -819.949533 where: bonds (distance) C4'-P energy: -149.895 bonds (distance) P-C4' energy: -148.426 flat angles C4'-P-C4' energy: -176.176 flat angles P-C4'-P energy: -114.823 tors. eta vs tors. theta energy: -230.629 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2479.726983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.726983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.289723 (E_RNA) where: Base-Base interactions energy: -1696.498 where: short stacking energy: -713.682 Base-Backbone interact. energy: -3.320 local terms energy: -785.471460 where: bonds (distance) C4'-P energy: -153.887 bonds (distance) P-C4' energy: -149.065 flat angles C4'-P-C4' energy: -162.568 flat angles P-C4'-P energy: -118.792 tors. eta vs tors. theta energy: -201.158 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2255.361035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.361035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.925448 (E_RNA) where: Base-Base interactions energy: -1534.425 where: short stacking energy: -626.195 Base-Backbone interact. energy: -1.581 local terms energy: -724.919937 where: bonds (distance) C4'-P energy: -146.202 bonds (distance) P-C4' energy: -165.475 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -82.741 tors. eta vs tors. theta energy: -174.925 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2189.124622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.946585 (E_RNA) where: Base-Base interactions energy: -1484.628 where: short stacking energy: -596.545 Base-Backbone interact. energy: -5.757 local terms energy: -703.561965 where: bonds (distance) C4'-P energy: -137.677 bonds (distance) P-C4' energy: -134.139 flat angles C4'-P-C4' energy: -151.785 flat angles P-C4'-P energy: -112.080 tors. eta vs tors. theta energy: -167.880 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2075.108427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.108427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.203746 (E_RNA) where: Base-Base interactions energy: -1443.039 where: short stacking energy: -584.121 Base-Backbone interact. energy: -4.001 local terms energy: -636.164121 where: bonds (distance) C4'-P energy: -134.479 bonds (distance) P-C4' energy: -117.783 flat angles C4'-P-C4' energy: -141.790 flat angles P-C4'-P energy: -93.790 tors. eta vs tors. theta energy: -148.322 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1989.097287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.817643 (E_RNA) where: Base-Base interactions energy: -1417.760 where: short stacking energy: -573.355 Base-Backbone interact. energy: 4.707 local terms energy: -584.763836 where: bonds (distance) C4'-P energy: -132.386 bonds (distance) P-C4' energy: -140.739 flat angles C4'-P-C4' energy: -134.378 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -133.378 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3063.742569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.742569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.850080 (E_RNA) where: Base-Base interactions energy: -2113.140 where: short stacking energy: -910.393 Base-Backbone interact. energy: -1.553 local terms energy: -950.157692 where: bonds (distance) C4'-P energy: -184.169 bonds (distance) P-C4' energy: -156.027 flat angles C4'-P-C4' energy: -200.595 flat angles P-C4'-P energy: -131.219 tors. eta vs tors. theta energy: -278.148 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2954.934771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.934771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.124940 (E_RNA) where: Base-Base interactions energy: -2024.249 where: short stacking energy: -862.944 Base-Backbone interact. energy: 3.096 local terms energy: -942.971987 where: bonds (distance) C4'-P energy: -153.270 bonds (distance) P-C4' energy: -172.108 flat angles C4'-P-C4' energy: -210.415 flat angles P-C4'-P energy: -139.415 tors. eta vs tors. theta energy: -267.763 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2776.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.492623 (E_RNA) where: Base-Base interactions energy: -1887.705 where: short stacking energy: -823.316 Base-Backbone interact. energy: -1.455 local terms energy: -889.333386 where: bonds (distance) C4'-P energy: -164.601 bonds (distance) P-C4' energy: -159.435 flat angles C4'-P-C4' energy: -201.457 flat angles P-C4'-P energy: -123.677 tors. eta vs tors. theta energy: -240.164 Dist. restrs. and SS energy: 2.292 (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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2682.098044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.098044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.327996 (E_RNA) where: Base-Base interactions energy: -1842.091 where: short stacking energy: -816.349 Base-Backbone interact. energy: -2.259 local terms energy: -842.978387 where: bonds (distance) C4'-P energy: -143.327 bonds (distance) P-C4' energy: -148.169 flat angles C4'-P-C4' energy: -185.944 flat angles P-C4'-P energy: -124.491 tors. eta vs tors. theta energy: -241.046 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2568.735498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.655166 (E_RNA) where: Base-Base interactions energy: -1775.798 where: short stacking energy: -761.048 Base-Backbone interact. energy: -2.989 local terms energy: -793.867795 where: bonds (distance) C4'-P energy: -143.223 bonds (distance) P-C4' energy: -157.075 flat angles C4'-P-C4' energy: -173.194 flat angles P-C4'-P energy: -108.471 tors. eta vs tors. theta energy: -211.904 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2432.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.329931 (E_RNA) where: Base-Base interactions energy: -1639.449 where: short stacking energy: -736.828 Base-Backbone interact. energy: -2.919 local terms energy: -796.961053 where: bonds (distance) C4'-P energy: -151.638 bonds (distance) P-C4' energy: -142.193 flat angles C4'-P-C4' energy: -182.228 flat angles P-C4'-P energy: -107.937 tors. eta vs tors. theta energy: -212.965 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2196.783260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.783260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.441201 (E_RNA) where: Base-Base interactions energy: -1480.179 where: short stacking energy: -611.596 Base-Backbone interact. energy: -1.532 local terms energy: -720.730147 where: bonds (distance) C4'-P energy: -129.771 bonds (distance) P-C4' energy: -151.542 flat angles C4'-P-C4' energy: -156.760 flat angles P-C4'-P energy: -121.657 tors. eta vs tors. theta energy: -161.001 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2182.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.829448 (E_RNA) where: Base-Base interactions energy: -1520.507 where: short stacking energy: -626.376 Base-Backbone interact. energy: -4.808 local terms energy: -664.514521 where: bonds (distance) C4'-P energy: -132.895 bonds (distance) P-C4' energy: -134.254 flat angles C4'-P-C4' energy: -146.014 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -154.837 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2101.533073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.533073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.918561 (E_RNA) where: Base-Base interactions energy: -1472.954 where: short stacking energy: -605.294 Base-Backbone interact. energy: 4.313 local terms energy: -642.277116 where: bonds (distance) C4'-P energy: -127.159 bonds (distance) P-C4' energy: -114.104 flat angles C4'-P-C4' energy: -144.254 flat angles P-C4'-P energy: -103.969 tors. eta vs tors. theta energy: -152.791 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1958.740853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.567461 (E_RNA) where: Base-Base interactions energy: -1341.780 where: short stacking energy: -537.533 Base-Backbone interact. energy: -1.858 local terms energy: -624.929922 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -165.467 flat angles C4'-P-C4' energy: -126.405 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -135.664 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3080.589605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.589605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.752473 (E_RNA) where: Base-Base interactions energy: -2123.923 where: short stacking energy: -922.044 Base-Backbone interact. energy: 2.339 local terms energy: -960.168294 where: bonds (distance) C4'-P energy: -162.721 bonds (distance) P-C4' energy: -177.387 flat angles C4'-P-C4' energy: -209.978 flat angles P-C4'-P energy: -139.300 tors. eta vs tors. theta energy: -270.782 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2927.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.070240 (E_RNA) where: Base-Base interactions energy: -2020.130 where: short stacking energy: -871.042 Base-Backbone interact. energy: -5.128 local terms energy: -908.811974 where: bonds (distance) C4'-P energy: -163.142 bonds (distance) P-C4' energy: -173.029 flat angles C4'-P-C4' energy: -188.196 flat angles P-C4'-P energy: -128.058 tors. eta vs tors. theta energy: -256.387 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2763.778074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.778074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.536299 (E_RNA) where: Base-Base interactions energy: -1882.023 where: short stacking energy: -813.077 Base-Backbone interact. energy: -1.953 local terms energy: -884.560302 where: bonds (distance) C4'-P energy: -164.011 bonds (distance) P-C4' energy: -163.770 flat angles C4'-P-C4' energy: -188.069 flat angles P-C4'-P energy: -122.320 tors. eta vs tors. theta energy: -246.389 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2672.228049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.228049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.385855 (E_RNA) where: Base-Base interactions energy: -1829.729 where: short stacking energy: -782.587 Base-Backbone interact. energy: -3.940 local terms energy: -840.716512 where: bonds (distance) C4'-P energy: -141.609 bonds (distance) P-C4' energy: -165.060 flat angles C4'-P-C4' energy: -173.972 flat angles P-C4'-P energy: -120.117 tors. eta vs tors. theta energy: -239.960 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2551.919157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.919157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.868066 (E_RNA) where: Base-Base interactions energy: -1759.082 where: short stacking energy: -771.538 Base-Backbone interact. energy: -4.566 local terms energy: -791.219699 where: bonds (distance) C4'-P energy: -130.022 bonds (distance) P-C4' energy: -158.747 flat angles C4'-P-C4' energy: -158.926 flat angles P-C4'-P energy: -117.461 tors. eta vs tors. theta energy: -226.063 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2450.707889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.707889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.816991 (E_RNA) where: Base-Base interactions energy: -1673.182 where: short stacking energy: -719.061 Base-Backbone interact. energy: -2.803 local terms energy: -780.831939 where: bonds (distance) C4'-P energy: -149.813 bonds (distance) P-C4' energy: -158.773 flat angles C4'-P-C4' energy: -153.154 flat angles P-C4'-P energy: -114.339 tors. eta vs tors. theta energy: -204.752 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2269.775991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.753828 (E_RNA) where: Base-Base interactions energy: -1541.955 where: short stacking energy: -659.877 Base-Backbone interact. energy: 2.478 local terms energy: -735.277119 where: bonds (distance) C4'-P energy: -143.890 bonds (distance) P-C4' energy: -165.049 flat angles C4'-P-C4' energy: -141.314 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -186.328 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2144.124627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.124627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.871236 (E_RNA) where: Base-Base interactions energy: -1482.295 where: short stacking energy: -617.898 Base-Backbone interact. energy: 3.833 local terms energy: -670.409902 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -142.759 flat angles C4'-P-C4' energy: -171.873 flat angles P-C4'-P energy: -86.546 tors. eta vs tors. theta energy: -147.073 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2092.700781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.700781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.742301 (E_RNA) where: Base-Base interactions energy: -1437.805 where: short stacking energy: -594.186 Base-Backbone interact. energy: 0.672 local terms energy: -666.608808 where: bonds (distance) C4'-P energy: -149.759 bonds (distance) P-C4' energy: -135.762 flat angles C4'-P-C4' energy: -145.258 flat angles P-C4'-P energy: -79.488 tors. eta vs tors. theta energy: -156.342 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1994.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.443462 (E_RNA) where: Base-Base interactions energy: -1392.314 where: short stacking energy: -561.040 Base-Backbone interact. energy: 1.393 local terms energy: -611.523075 where: bonds (distance) C4'-P energy: -104.095 bonds (distance) P-C4' energy: -127.042 flat angles C4'-P-C4' energy: -142.749 flat angles P-C4'-P energy: -96.642 tors. eta vs tors. theta energy: -140.995 Dist. restrs. and SS energy: 8.199 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3019.339095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.994379 (E_RNA) where: Base-Base interactions energy: -2068.075 where: short stacking energy: -899.228 Base-Backbone interact. energy: 1.480 local terms energy: -955.399465 where: bonds (distance) C4'-P energy: -166.961 bonds (distance) P-C4' energy: -171.424 flat angles C4'-P-C4' energy: -204.261 flat angles P-C4'-P energy: -144.647 tors. eta vs tors. theta energy: -268.106 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2940.726977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.726977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.803287 (E_RNA) where: Base-Base interactions energy: -2023.118 where: short stacking energy: -877.848 Base-Backbone interact. energy: -1.987 local terms energy: -920.698369 where: bonds (distance) C4'-P energy: -163.016 bonds (distance) P-C4' energy: -176.173 flat angles C4'-P-C4' energy: -201.605 flat angles P-C4'-P energy: -114.191 tors. eta vs tors. theta energy: -265.713 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2826.144238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.144238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.096501 (E_RNA) where: Base-Base interactions energy: -1922.665 where: short stacking energy: -838.571 Base-Backbone interact. energy: -5.392 local terms energy: -902.039477 where: bonds (distance) C4'-P energy: -171.812 bonds (distance) P-C4' energy: -153.458 flat angles C4'-P-C4' energy: -195.694 flat angles P-C4'-P energy: -120.403 tors. eta vs tors. theta energy: -260.672 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: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2683.996477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.996477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.959185 (E_RNA) where: Base-Base interactions energy: -1835.110 where: short stacking energy: -810.322 Base-Backbone interact. energy: -1.420 local terms energy: -850.429170 where: bonds (distance) C4'-P energy: -133.617 bonds (distance) P-C4' energy: -153.038 flat angles C4'-P-C4' energy: -184.322 flat angles P-C4'-P energy: -134.552 tors. eta vs tors. theta energy: -244.900 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2565.426492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.426492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.328294 (E_RNA) where: Base-Base interactions energy: -1731.628 where: short stacking energy: -768.212 Base-Backbone interact. energy: 1.799 local terms energy: -839.498585 where: bonds (distance) C4'-P energy: -155.636 bonds (distance) P-C4' energy: -148.748 flat angles C4'-P-C4' energy: -174.817 flat angles P-C4'-P energy: -121.655 tors. eta vs tors. theta energy: -238.643 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: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2424.120162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.120162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.748760 (E_RNA) where: Base-Base interactions energy: -1676.849 where: short stacking energy: -714.448 Base-Backbone interact. energy: -0.334 local terms energy: -751.565902 where: bonds (distance) C4'-P energy: -144.331 bonds (distance) P-C4' energy: -133.433 flat angles C4'-P-C4' energy: -174.357 flat angles P-C4'-P energy: -104.288 tors. eta vs tors. theta energy: -195.157 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2271.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.005225 (E_RNA) where: Base-Base interactions energy: -1556.850 where: short stacking energy: -655.841 Base-Backbone interact. energy: -1.182 local terms energy: -716.973174 where: bonds (distance) C4'-P energy: -129.669 bonds (distance) P-C4' energy: -133.759 flat angles C4'-P-C4' energy: -153.954 flat angles P-C4'-P energy: -111.481 tors. eta vs tors. theta energy: -188.110 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2170.711506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.711506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.291186 (E_RNA) where: Base-Base interactions energy: -1484.148 where: short stacking energy: -626.749 Base-Backbone interact. energy: 5.244 local terms energy: -695.387086 where: bonds (distance) C4'-P energy: -135.968 bonds (distance) P-C4' energy: -150.034 flat angles C4'-P-C4' energy: -141.528 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -168.901 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2123.895657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.895657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.591614 (E_RNA) where: Base-Base interactions energy: -1436.816 where: short stacking energy: -584.869 Base-Backbone interact. energy: -0.660 local terms energy: -697.116011 where: bonds (distance) C4'-P energy: -124.030 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -171.773 flat angles P-C4'-P energy: -97.325 tors. eta vs tors. theta energy: -166.200 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1924.337863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.337863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.947037 (E_RNA) where: Base-Base interactions energy: -1336.590 where: short stacking energy: -528.727 Base-Backbone interact. energy: -3.740 local terms energy: -599.617965 where: bonds (distance) C4'-P energy: -124.734 bonds (distance) P-C4' energy: -110.328 flat angles C4'-P-C4' energy: -140.768 flat angles P-C4'-P energy: -81.513 tors. eta vs tors. theta energy: -142.274 Dist. restrs. and SS energy: 15.609 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -3046.055585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.055585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.131671 (E_RNA) where: Base-Base interactions energy: -2114.436 where: short stacking energy: -897.716 Base-Backbone interact. energy: -0.929 local terms energy: -933.766781 where: bonds (distance) C4'-P energy: -161.626 bonds (distance) P-C4' energy: -167.068 flat angles C4'-P-C4' energy: -206.628 flat angles P-C4'-P energy: -124.718 tors. eta vs tors. theta energy: -273.727 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2951.122119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.122119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.070559 (E_RNA) where: Base-Base interactions energy: -2037.395 where: short stacking energy: -884.967 Base-Backbone interact. energy: -2.852 local terms energy: -918.823759 where: bonds (distance) C4'-P energy: -156.750 bonds (distance) P-C4' energy: -162.411 flat angles C4'-P-C4' energy: -194.546 flat angles P-C4'-P energy: -130.057 tors. eta vs tors. theta energy: -275.059 Dist. restrs. and SS energy: 7.948 (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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2789.714278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.714278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.567448 (E_RNA) where: Base-Base interactions energy: -1917.537 where: short stacking energy: -843.263 Base-Backbone interact. energy: -2.889 local terms energy: -874.142134 where: bonds (distance) C4'-P energy: -149.311 bonds (distance) P-C4' energy: -160.503 flat angles C4'-P-C4' energy: -177.990 flat angles P-C4'-P energy: -123.951 tors. eta vs tors. theta energy: -262.387 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2670.642386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.932257 (E_RNA) where: Base-Base interactions energy: -1830.272 where: short stacking energy: -798.989 Base-Backbone interact. energy: -2.677 local terms energy: -838.983125 where: bonds (distance) C4'-P energy: -158.538 bonds (distance) P-C4' energy: -147.601 flat angles C4'-P-C4' energy: -177.325 flat angles P-C4'-P energy: -117.275 tors. eta vs tors. theta energy: -238.245 Dist. restrs. and SS energy: 1.290 (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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2532.521097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.521097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.204251 (E_RNA) where: Base-Base interactions energy: -1723.505 where: short stacking energy: -737.374 Base-Backbone interact. energy: 0.355 local terms energy: -811.054306 where: bonds (distance) C4'-P energy: -132.249 bonds (distance) P-C4' energy: -139.764 flat angles C4'-P-C4' energy: -189.096 flat angles P-C4'-P energy: -126.865 tors. eta vs tors. theta energy: -223.081 Dist. restrs. and SS energy: 1.683 (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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2400.081860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.064606 (E_RNA) where: Base-Base interactions energy: -1644.653 where: short stacking energy: -698.034 Base-Backbone interact. energy: 3.150 local terms energy: -765.560727 where: bonds (distance) C4'-P energy: -138.302 bonds (distance) P-C4' energy: -154.840 flat angles C4'-P-C4' energy: -163.186 flat angles P-C4'-P energy: -122.788 tors. eta vs tors. theta energy: -186.445 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2311.791714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.791714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.902188 (E_RNA) where: Base-Base interactions energy: -1563.959 where: short stacking energy: -659.767 Base-Backbone interact. energy: -1.241 local terms energy: -751.701798 where: bonds (distance) C4'-P energy: -127.895 bonds (distance) P-C4' energy: -131.465 flat angles C4'-P-C4' energy: -177.441 flat angles P-C4'-P energy: -109.176 tors. eta vs tors. theta energy: -205.724 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2179.444267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.444267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.119408 (E_RNA) where: Base-Base interactions energy: -1486.364 where: short stacking energy: -640.467 Base-Backbone interact. energy: -4.800 local terms energy: -691.955533 where: bonds (distance) C4'-P energy: -142.725 bonds (distance) P-C4' energy: -133.381 flat angles C4'-P-C4' energy: -168.974 flat angles P-C4'-P energy: -87.722 tors. eta vs tors. theta energy: -159.154 Dist. restrs. and SS energy: 3.675 (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: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2036.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.261681 (E_RNA) where: Base-Base interactions energy: -1394.276 where: short stacking energy: -569.362 Base-Backbone interact. energy: 3.356 local terms energy: -659.340855 where: bonds (distance) C4'-P energy: -146.724 bonds (distance) P-C4' energy: -132.515 flat angles C4'-P-C4' energy: -147.183 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -153.582 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1954.298680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.298680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.548748 (E_RNA) where: Base-Base interactions energy: -1338.198 where: short stacking energy: -529.400 Base-Backbone interact. energy: -2.775 local terms energy: -627.575635 where: bonds (distance) C4'-P energy: -109.850 bonds (distance) P-C4' energy: -142.367 flat angles C4'-P-C4' energy: -148.485 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -135.480 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3056.562229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.562229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.004441 (E_RNA) where: Base-Base interactions energy: -2111.469 where: short stacking energy: -903.233 Base-Backbone interact. energy: -1.066 local terms energy: -946.470290 where: bonds (distance) C4'-P energy: -170.906 bonds (distance) P-C4' energy: -165.885 flat angles C4'-P-C4' energy: -207.084 flat angles P-C4'-P energy: -129.810 tors. eta vs tors. theta energy: -272.785 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2942.608831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.608831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.941602 (E_RNA) where: Base-Base interactions energy: -2005.739 where: short stacking energy: -870.283 Base-Backbone interact. energy: -1.565 local terms energy: -942.637494 where: bonds (distance) C4'-P energy: -153.349 bonds (distance) P-C4' energy: -176.084 flat angles C4'-P-C4' energy: -205.047 flat angles P-C4'-P energy: -140.953 tors. eta vs tors. theta energy: -267.205 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2817.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.028108 (E_RNA) where: Base-Base interactions energy: -1939.906 where: short stacking energy: -859.200 Base-Backbone interact. energy: -0.813 local terms energy: -881.308889 where: bonds (distance) C4'-P energy: -158.541 bonds (distance) P-C4' energy: -152.770 flat angles C4'-P-C4' energy: -184.792 flat angles P-C4'-P energy: -129.871 tors. eta vs tors. theta energy: -255.335 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2645.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.742009 (E_RNA) where: Base-Base interactions energy: -1821.100 where: short stacking energy: -767.111 Base-Backbone interact. energy: -0.951 local terms energy: -825.690884 where: bonds (distance) C4'-P energy: -147.038 bonds (distance) P-C4' energy: -163.564 flat angles C4'-P-C4' energy: -183.704 flat angles P-C4'-P energy: -110.991 tors. eta vs tors. theta energy: -220.394 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2595.921947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.921947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.309161 (E_RNA) where: Base-Base interactions energy: -1782.408 where: short stacking energy: -777.398 Base-Backbone interact. energy: -0.697 local terms energy: -816.204125 where: bonds (distance) C4'-P energy: -155.098 bonds (distance) P-C4' energy: -151.146 flat angles C4'-P-C4' energy: -177.956 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -225.148 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2479.775875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.775875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.113936 (E_RNA) where: Base-Base interactions energy: -1716.091 where: short stacking energy: -718.524 Base-Backbone interact. energy: -0.034 local terms energy: -772.988590 where: bonds (distance) C4'-P energy: -131.370 bonds (distance) P-C4' energy: -144.617 flat angles C4'-P-C4' energy: -184.696 flat angles P-C4'-P energy: -106.388 tors. eta vs tors. theta energy: -205.917 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2292.426836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.426836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.764547 (E_RNA) where: Base-Base interactions energy: -1573.237 where: short stacking energy: -659.020 Base-Backbone interact. energy: -1.573 local terms energy: -722.954437 where: bonds (distance) C4'-P energy: -134.031 bonds (distance) P-C4' energy: -132.267 flat angles C4'-P-C4' energy: -169.792 flat angles P-C4'-P energy: -112.534 tors. eta vs tors. theta energy: -174.331 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2164.284066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.284066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.683090 (E_RNA) where: Base-Base interactions energy: -1489.541 where: short stacking energy: -631.483 Base-Backbone interact. energy: 1.102 local terms energy: -683.244262 where: bonds (distance) C4'-P energy: -122.020 bonds (distance) P-C4' energy: -145.852 flat angles C4'-P-C4' energy: -153.291 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -159.386 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2075.769355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.769355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.125310 (E_RNA) where: Base-Base interactions energy: -1390.361 where: short stacking energy: -577.755 Base-Backbone interact. energy: -0.226 local terms energy: -694.538382 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -144.811 flat angles C4'-P-C4' energy: -173.552 flat angles P-C4'-P energy: -104.644 tors. eta vs tors. theta energy: -148.485 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1971.312910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.312910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.893405 (E_RNA) where: Base-Base interactions energy: -1369.542 where: short stacking energy: -536.863 Base-Backbone interact. energy: 2.719 local terms energy: -612.070310 where: bonds (distance) C4'-P energy: -128.359 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -155.173 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -120.525 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2985.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.447218 (E_RNA) where: Base-Base interactions energy: -2044.973 where: short stacking energy: -890.258 Base-Backbone interact. energy: -0.463 local terms energy: -946.011316 where: bonds (distance) C4'-P energy: -164.001 bonds (distance) P-C4' energy: -171.722 flat angles C4'-P-C4' energy: -199.062 flat angles P-C4'-P energy: -130.749 tors. eta vs tors. theta energy: -280.477 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2951.818109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.818109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.982790 (E_RNA) where: Base-Base interactions energy: -2029.629 where: short stacking energy: -877.738 Base-Backbone interact. energy: -4.876 local terms energy: -919.478395 where: bonds (distance) C4'-P energy: -166.034 bonds (distance) P-C4' energy: -179.141 flat angles C4'-P-C4' energy: -191.448 flat angles P-C4'-P energy: -116.517 tors. eta vs tors. theta energy: -266.338 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2822.444918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.444918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.039825 (E_RNA) where: Base-Base interactions energy: -1965.454 where: short stacking energy: -836.613 Base-Backbone interact. energy: -0.203 local terms energy: -859.382534 where: bonds (distance) C4'-P energy: -145.129 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -195.475 flat angles P-C4'-P energy: -118.945 tors. eta vs tors. theta energy: -245.557 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2631.926630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.926630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.546818 (E_RNA) where: Base-Base interactions energy: -1784.402 where: short stacking energy: -767.238 Base-Backbone interact. energy: -2.662 local terms energy: -846.483312 where: bonds (distance) C4'-P energy: -163.955 bonds (distance) P-C4' energy: -160.629 flat angles C4'-P-C4' energy: -188.365 flat angles P-C4'-P energy: -112.728 tors. eta vs tors. theta energy: -220.805 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2588.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.120299 (E_RNA) where: Base-Base interactions energy: -1791.907 where: short stacking energy: -767.740 Base-Backbone interact. energy: 0.538 local terms energy: -803.751162 where: bonds (distance) C4'-P energy: -131.633 bonds (distance) P-C4' energy: -151.352 flat angles C4'-P-C4' energy: -187.055 flat angles P-C4'-P energy: -114.335 tors. eta vs tors. theta energy: -219.377 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2489.074319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.074319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.116026 (E_RNA) where: Base-Base interactions energy: -1707.172 where: short stacking energy: -724.526 Base-Backbone interact. energy: -3.463 local terms energy: -782.481027 where: bonds (distance) C4'-P energy: -140.354 bonds (distance) P-C4' energy: -142.575 flat angles C4'-P-C4' energy: -180.429 flat angles P-C4'-P energy: -114.791 tors. eta vs tors. theta energy: -204.333 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2245.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.597713 (E_RNA) where: Base-Base interactions energy: -1518.659 where: short stacking energy: -633.368 Base-Backbone interact. energy: -2.236 local terms energy: -727.702647 where: bonds (distance) C4'-P energy: -144.873 bonds (distance) P-C4' energy: -145.804 flat angles C4'-P-C4' energy: -156.973 flat angles P-C4'-P energy: -109.351 tors. eta vs tors. theta energy: -170.702 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2221.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.772589 (E_RNA) where: Base-Base interactions energy: -1521.846 where: short stacking energy: -617.857 Base-Backbone interact. energy: -0.468 local terms energy: -703.458034 where: bonds (distance) C4'-P energy: -125.389 bonds (distance) P-C4' energy: -143.841 flat angles C4'-P-C4' energy: -170.471 flat angles P-C4'-P energy: -99.304 tors. eta vs tors. theta energy: -164.452 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2094.769098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.769098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.095761 (E_RNA) where: Base-Base interactions energy: -1476.261 where: short stacking energy: -616.957 Base-Backbone interact. energy: -3.815 local terms energy: -622.019986 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -127.327 flat angles C4'-P-C4' energy: -148.548 flat angles P-C4'-P energy: -74.856 tors. eta vs tors. theta energy: -158.039 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -2034.064688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.064688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.278035 (E_RNA) where: Base-Base interactions energy: -1414.719 where: short stacking energy: -582.902 Base-Backbone interact. energy: 0.283 local terms energy: -625.841430 where: bonds (distance) C4'-P energy: -125.301 bonds (distance) P-C4' energy: -146.013 flat angles C4'-P-C4' energy: -131.913 flat angles P-C4'-P energy: -84.574 tors. eta vs tors. theta energy: -138.040 Dist. restrs. and SS energy: 6.213 (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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -3014.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.573427 (E_RNA) where: Base-Base interactions energy: -2059.854 where: short stacking energy: -917.130 Base-Backbone interact. energy: -3.091 local terms energy: -960.629062 where: bonds (distance) C4'-P energy: -162.296 bonds (distance) P-C4' energy: -187.290 flat angles C4'-P-C4' energy: -194.536 flat angles P-C4'-P energy: -126.611 tors. eta vs tors. theta energy: -289.896 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: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2978.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.402506 (E_RNA) where: Base-Base interactions energy: -2038.607 where: short stacking energy: -872.366 Base-Backbone interact. energy: -2.360 local terms energy: -939.435295 where: bonds (distance) C4'-P energy: -171.400 bonds (distance) P-C4' energy: -171.453 flat angles C4'-P-C4' energy: -193.959 flat angles P-C4'-P energy: -137.171 tors. eta vs tors. theta energy: -265.452 Dist. restrs. and SS energy: 1.664 (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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2777.892357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.892357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.449336 (E_RNA) where: Base-Base interactions energy: -1876.119 where: short stacking energy: -830.741 Base-Backbone interact. energy: -2.440 local terms energy: -903.889919 where: bonds (distance) C4'-P energy: -151.921 bonds (distance) P-C4' energy: -173.459 flat angles C4'-P-C4' energy: -197.597 flat angles P-C4'-P energy: -120.980 tors. eta vs tors. theta energy: -259.934 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2684.079901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.079901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.471656 (E_RNA) where: Base-Base interactions energy: -1813.278 where: short stacking energy: -767.715 Base-Backbone interact. energy: -3.453 local terms energy: -870.740068 where: bonds (distance) C4'-P energy: -177.728 bonds (distance) P-C4' energy: -156.916 flat angles C4'-P-C4' energy: -193.387 flat angles P-C4'-P energy: -112.626 tors. eta vs tors. theta energy: -230.084 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2545.095184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.095184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.803086 (E_RNA) where: Base-Base interactions energy: -1783.568 where: short stacking energy: -761.764 Base-Backbone interact. energy: -1.318 local terms energy: -765.916183 where: bonds (distance) C4'-P energy: -131.818 bonds (distance) P-C4' energy: -134.754 flat angles C4'-P-C4' energy: -167.758 flat angles P-C4'-P energy: -111.553 tors. eta vs tors. theta energy: -220.033 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2454.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.064051 (E_RNA) where: Base-Base interactions energy: -1673.614 where: short stacking energy: -724.814 Base-Backbone interact. energy: -2.211 local terms energy: -781.239213 where: bonds (distance) C4'-P energy: -141.532 bonds (distance) P-C4' energy: -150.743 flat angles C4'-P-C4' energy: -161.297 flat angles P-C4'-P energy: -112.392 tors. eta vs tors. theta energy: -215.276 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2304.816828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.816828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.852228 (E_RNA) where: Base-Base interactions energy: -1567.313 where: short stacking energy: -646.204 Base-Backbone interact. energy: -2.419 local terms energy: -742.120076 where: bonds (distance) C4'-P energy: -149.504 bonds (distance) P-C4' energy: -141.098 flat angles C4'-P-C4' energy: -174.303 flat angles P-C4'-P energy: -100.389 tors. eta vs tors. theta energy: -176.826 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: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2169.198271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.198271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.057290 (E_RNA) where: Base-Base interactions energy: -1509.524 where: short stacking energy: -634.965 Base-Backbone interact. energy: 3.123 local terms energy: -668.656367 where: bonds (distance) C4'-P energy: -156.859 bonds (distance) P-C4' energy: -138.263 flat angles C4'-P-C4' energy: -135.406 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -162.291 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2075.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.308522 (E_RNA) where: Base-Base interactions energy: -1453.001 where: short stacking energy: -602.211 Base-Backbone interact. energy: -2.506 local terms energy: -626.800777 where: bonds (distance) C4'-P energy: -112.726 bonds (distance) P-C4' energy: -128.199 flat angles C4'-P-C4' energy: -150.677 flat angles P-C4'-P energy: -87.335 tors. eta vs tors. theta energy: -147.864 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -2045.804140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.804140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.925269 (E_RNA) where: Base-Base interactions energy: -1389.551 where: short stacking energy: -551.633 Base-Backbone interact. energy: -0.319 local terms energy: -660.055249 where: bonds (distance) C4'-P energy: -132.111 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -163.696 flat angles P-C4'-P energy: -105.725 tors. eta vs tors. theta energy: -131.615 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) out arg RESULTS//1/SAMD12-AS1-2ad83656_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -3004.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.584201 (E_RNA) where: Base-Base interactions energy: -2072.534 where: short stacking energy: -895.816 Base-Backbone interact. energy: -6.954 local terms energy: -934.096644 where: bonds (distance) C4'-P energy: -158.226 bonds (distance) P-C4' energy: -176.839 flat angles C4'-P-C4' energy: -193.838 flat angles P-C4'-P energy: -129.081 tors. eta vs tors. theta energy: -276.113 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2997.307344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.307344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.680779 (E_RNA) where: Base-Base interactions energy: -2070.241 where: short stacking energy: -882.928 Base-Backbone interact. energy: -2.648 local terms energy: -927.791080 where: bonds (distance) C4'-P energy: -178.093 bonds (distance) P-C4' energy: -157.002 flat angles C4'-P-C4' energy: -187.220 flat angles P-C4'-P energy: -133.272 tors. eta vs tors. theta energy: -272.205 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2794.525953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.525953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.854482 (E_RNA) where: Base-Base interactions energy: -1906.846 where: short stacking energy: -821.456 Base-Backbone interact. energy: 3.417 local terms energy: -893.425325 where: bonds (distance) C4'-P energy: -158.909 bonds (distance) P-C4' energy: -172.255 flat angles C4'-P-C4' energy: -193.167 flat angles P-C4'-P energy: -118.366 tors. eta vs tors. theta energy: -250.728 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2618.038116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.038116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.543403 (E_RNA) where: Base-Base interactions energy: -1779.697 where: short stacking energy: -768.490 Base-Backbone interact. energy: -0.768 local terms energy: -840.079033 where: bonds (distance) C4'-P energy: -140.039 bonds (distance) P-C4' energy: -155.377 flat angles C4'-P-C4' energy: -176.993 flat angles P-C4'-P energy: -134.582 tors. eta vs tors. theta energy: -233.088 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2558.082980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.082980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.180199 (E_RNA) where: Base-Base interactions energy: -1760.444 where: short stacking energy: -746.109 Base-Backbone interact. energy: -3.759 local terms energy: -796.977605 where: bonds (distance) C4'-P energy: -143.313 bonds (distance) P-C4' energy: -146.182 flat angles C4'-P-C4' energy: -166.158 flat angles P-C4'-P energy: -122.842 tors. eta vs tors. theta energy: -218.483 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2428.894524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.894524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.612041 (E_RNA) where: Base-Base interactions energy: -1670.753 where: short stacking energy: -725.785 Base-Backbone interact. energy: -3.016 local terms energy: -762.843093 where: bonds (distance) C4'-P energy: -140.518 bonds (distance) P-C4' energy: -148.568 flat angles C4'-P-C4' energy: -179.189 flat angles P-C4'-P energy: -99.028 tors. eta vs tors. theta energy: -195.540 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2261.070434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.070434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.479935 (E_RNA) where: Base-Base interactions energy: -1552.502 where: short stacking energy: -644.495 Base-Backbone interact. energy: -2.478 local terms energy: -714.499798 where: bonds (distance) C4'-P energy: -142.456 bonds (distance) P-C4' energy: -128.577 flat angles C4'-P-C4' energy: -162.432 flat angles P-C4'-P energy: -103.703 tors. eta vs tors. theta energy: -177.331 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2159.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.473321 (E_RNA) where: Base-Base interactions energy: -1520.189 where: short stacking energy: -641.103 Base-Backbone interact. energy: 2.462 local terms energy: -646.746926 where: bonds (distance) C4'-P energy: -120.978 bonds (distance) P-C4' energy: -135.123 flat angles C4'-P-C4' energy: -146.629 flat angles P-C4'-P energy: -85.795 tors. eta vs tors. theta energy: -158.223 Dist. restrs. and SS energy: 4.828 (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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2080.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.347948 (E_RNA) where: Base-Base interactions energy: -1457.443 where: short stacking energy: -627.312 Base-Backbone interact. energy: -2.394 local terms energy: -624.510427 where: bonds (distance) C4'-P energy: -99.351 bonds (distance) P-C4' energy: -130.965 flat angles C4'-P-C4' energy: -132.491 flat angles P-C4'-P energy: -95.423 tors. eta vs tors. theta energy: -166.281 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -2025.627757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.627757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.328944 (E_RNA) where: Base-Base interactions energy: -1393.719 where: short stacking energy: -558.394 Base-Backbone interact. energy: 0.431 local terms energy: -644.040876 where: bonds (distance) C4'-P energy: -135.851 bonds (distance) P-C4' energy: -109.234 flat angles C4'-P-C4' energy: -142.902 flat angles P-C4'-P energy: -106.519 tors. eta vs tors. theta energy: -149.535 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)